From 86c8570b30cf0159977c650e6ad1cebd652aabca Mon Sep 17 00:00:00 2001 From: Nate Kitzmiller Date: Tue, 17 Dec 2024 19:46:31 -0500 Subject: [PATCH 1/4] IC changes for proper functionality --- molsym/salcs/RSH_SALCs.py | 241 + molsym/salcs/RSHoperations.py | 138 + molsym/salcs/function_set.py | 2 + molsym/salcs/internal_coordinates.py | 204 +- molsym/salcs/projection_op.py | 3 +- rhf/bdmats.py | 120 + rhf/dpd.py | 141 + rhf/hf.py | 638 + rhf/input.py | 136 + rhf/nohup.out | 2494 ++++ rhf/tz_benzene | 19560 +++++++++++++++++++++++++ 11 files changed, 23664 insertions(+), 13 deletions(-) create mode 100644 molsym/salcs/RSH_SALCs.py create mode 100644 molsym/salcs/RSHoperations.py create mode 100644 rhf/bdmats.py create mode 100644 rhf/dpd.py create mode 100644 rhf/hf.py create mode 100644 rhf/input.py create mode 100644 rhf/nohup.out create mode 100644 rhf/tz_benzene diff --git a/molsym/salcs/RSH_SALCs.py b/molsym/salcs/RSH_SALCs.py new file mode 100644 index 0000000..4bce499 --- /dev/null +++ b/molsym/salcs/RSH_SALCs.py @@ -0,0 +1,241 @@ +import psi4 +import numpy as np +from molsym.salcs.RSHoperations import generateRotations +#from RSHoperations import generateRotations +#import san_diego +from molsym.symtext import symtext, symel_generators +#from molecule import Molecule +from dataclasses import dataclass +#import IrrepMats +import molsym.symtext.irrep_mats as IrrepMats +from numpy import linalg as LA +import molsym + +np.set_printoptions(suppress=True, linewidth=12000, precision=4) + +""" +SALCs for RSH and potentially cartesian BFs. Each atom of +charge Z in the molecule must have the same basis functions. +""" + +#return a list of am associated with each atom +#in the molecule. +def get_basis(molecule, basis): + nbas_vec = [] + molecule_basis = [] + counter = 0 + for x in range(0, molecule.natom()): + atom_basis = [] + for y in range(0, basis.nshell_on_center(x)): + atom_basis.append(basis.shell(y+counter).am) + print(basis.shell(y+counter).am) + counter += basis.nshell_on_center(x) + L = 0 + for l in atom_basis: + L += 2*l + 1 + molecule_basis.append(atom_basis) + nbas_vec.append(L) + return molecule_basis, nbas_vec + + +#count the number of shells between an atom +def obstruct(atom1, atom2, nbas_vec): + if atom1 == atom2: + obstruction = 0 + else: + obstruction = 0 + + A = int(atom1 + 1) + B = int(atom2) + for x in nbas_vec[A:B]: + obstruction += x + return obstruction + +#collect parameterized rsh rotations for each symmetry operation +def rotate_em(maxam, ops): + rsh_rot_per_op = [] + for i, op in enumerate(ops): + rsh_rot_per_op.append(generateRotations(maxam, op.rrep)) + return rsh_rot_per_op + +class SALCblock(): + def __init__(self, irrep) -> None: + # Init with no SALCs + self.irrep = irrep + self.lcao = None + + def append(self, new): + if self.lcao is None: + # If no SALCs in lcao, initialize self.lcao + self.lcao = new + else: + # If lcao initialized, append to self.lcao + self.lcao = np.vstack((self.lcao, new)) + + + def addlcaonew(self, new_salc): + if not is_zeros(new_salc): + check = True + if self.lcao is None: + self.lcao = molsym.symtools.normalize(new_salc[None,:]) + else: + if self.lcao.shape[0] == 1: + rank = 1 + else: + rank = np.linalg.matrix_rank(self.lcao, tol=1e-5) + if np.linalg.matrix_rank(np.vstack((self.lcao, new_salc)),tol = 1e-5) <= rank: + check = False + if check: + S = molsym.symtools.normalize(new_salc) + self.lcao = np.vstack((self.lcao, S)) + @property + def shape(self): + if self.lcao is None: + return (0,0) + else: + return self.lcao.shape + + +def is_zeros(vec): + return np.allclose(vec, np.zeros(vec.shape), atol=1e-6) + +def normalize(B): + return B / LA.norm(B) + +def salc_irreps(ct, nbfxns): + salcs = [] + for i in ct.irreps: + salcs.append(SALCblock(i))#, np.zeros(nbfxns), [])) + return salcs +def psi4_order(nbas_vec, outers): + vec = [] + for out in outers: + for l in out: + print(f"l {l}") + if l == 0: + print("no change") + vec.append([0]) + else: + count = 0 + beeb = [x for x in range(0, l*2 + 1)] + for ind in range(0, l + 1): + squeeb = beeb[ind - count] + beeb = np.delete(beeb, ind - count) + beeb = np.insert(beeb, 2 * l - ind - count, squeeb) + count += 1 + beeb = list(beeb) + vec.append(beeb) + + #vec = np.array([item for sublist in vec for item in sublist]) + vec = [item for sublist in vec for item in sublist] + beeb = [x for x in range(0, sum(nbas_vec))] + total = 0 + PP = [] + for nbas in outers: + for n in nbas: + l = 2 * n + 1 + squeeb = beeb[total:l + total] + psi = vec[total:l + total] + pp = [squeeb[i] for i in psi] + + PP.append(pp) + total += l + doit = True + if doit: + PP = [item for sublist in PP for item in sublist] + else: + PP = [x for x in range(0, sum(nbas_vec))] + return PP +def Project(mole, mool, bset, symtext): + + seas = mole.find_SEAs() + nbfxns = psi4.core.BasisSet.nbf(bset) + outers, nbas_vec = get_basis(mool, bset) + reorder_psi4 = psi4_order(nbas_vec, outers) + maxam = psi4.core.BasisSet.max_am(bset) + g = psi4.core.BasisSet.nshell(bset) + nbf = psi4.core.BasisSet.nbf(bset) + print("Generating symmetry operations in RSH basis") + print(symtext.symels) + rotated = rotate_em(maxam, symtext.symels) + salcs = salc_irreps(symtext.chartable, nbfxns) + basis = 0 + sea_chk = [] + #loop over atom index + for atomidx, atom in enumerate(mole): + for seaidx, sea in enumerate(seas): + if atomidx in sea.subset: + if seaidx in sea_chk: + basis += nbas_vec[atomidx] + else: + sea_chk.append(seaidx) + equivatom = seas[seaidx].subset[0] + bsfxn_counter = 0 + #loop over l value in equivalent atom basis + for k, l in enumerate(outers[equivatom]): + for ml in range(0,2*l + 1): + bsfxn_counter += 1 + #loop over irreps of ctab + #grab rotation slice, 1 x 2*l + 1 shape + #broadcast car * slice + print(f"l ml {l} {ml}") + for ir, irrep in enumerate(symtext.chartable.irreps): + irrmat = getattr(IrrepMats, "irrm_" + str(symtext.pg))[irrep] + #irrmat = Irrmat[irrep] + #print("the irrmat") + #print(irrmat) + dim = np.array(irrmat[0]).shape[0] + salc = np.zeros((dim, dim, nbfxns)) + salc = projection(salc, bset, symtext, irrep, irrmat, rotated, l, ml, equivatom, basis, nbas_vec, sea) + print(f"ir {ir} {salc}") + #print(salc) + #salc = salc[:, :,reorder_psi4] + #print(salc) + chk = False + for i in range(dim): + for j in range(dim): + salcs[ir].addlcaonew(salc[j,i,:]) + #jprint("We might have added a salc") + #jprint(salcs[ir].lcao) + #salcs, chk = addlcaonew(salcs, salc, ir, irrep) + + if chk: + print(f"{irrep} {salc}") + basis += 2* l +1 + + irreps = [] + for s, salc in enumerate(salcs): + if salc.lcao is None: + irreps.append(0) + else: + irreps.append(salc.lcao.shape[0]) + for salc in salcs: + return salcs, irreps, reorder_psi4 +def projection(salc, bset, symtext, irrep, irrmat, rotated, l, ml, equivatom, basis, nbas_vec, sea): + dim = np.array(irrmat[0]).shape[0] + for op, Class in enumerate(symtext.class_map): + rotate_result = rotated[op] + atom2 = symtext.atom_map[:,op][equivatom] + if l == 0: + result = np.eye(1) + else: + result = rotate_result[l][:, ml] + result = np.squeeze(result) + + atom2 = symtext.atom_map[:,op][equivatom] + if atom2 == equivatom: + for i in range(0, dim): + for j in range(0, dim): + salc[i, j,basis:basis + (2 * l) + 1] += (irrmat[op,i,j] * result) + else: + obstruction = obstruct(equivatom, atom2, nbas_vec) + offset = obstruction + nbas_vec[equivatom] + for i in range(0, dim): + for j in range(0, dim): + salc[i,j,basis + offset:basis + offset + (2 * l) + 1] += irrmat[op,i,j]*result + + for ind, s in enumerate(salc): + s *= (symtext.chartable.irrep_dims[irrep] / symtext.order) + salc[ind] = s + return salc + diff --git a/molsym/salcs/RSHoperations.py b/molsym/salcs/RSHoperations.py new file mode 100644 index 0000000..761bc70 --- /dev/null +++ b/molsym/salcs/RSHoperations.py @@ -0,0 +1,138 @@ +""" +This code generates the rotation matrices for real spherical harmonics by a recursion relation +found in "Rotation Matrices for Real Spherical Harmonics. Direct Determination by Recursion." +J. Ivanic and K. Rudenberg: doi/10.1021/jp953350u +""" + +import numpy as np +import copy + +#0, 1+, 1-, 2+, 2- .... l+, l- +def generateshuffle(l): + count = 0 + beeb = [x for x in range(0, l*2 + 1)] + for ind in range(0, l + 1): + squeeb = beeb[ind - count] + beeb = np.delete(beeb, ind - count) + beeb = np.insert(beeb, 2 * l - ind - count, squeeb) + count += 1 + beeb = list(beeb) + return beeb + +def generateRotations(Lmax, rot): + Rsh = [] + rrot = adapt(rot) + Rsh.append(np.eye(3)) + l = 1 + while l < Lmax + 1: + if l == 1: + psi4 = True + #psi4 = False + if psi4: + Rsh.append(rrot) + else: + Rsh.append(rrot) + if l > 1: + R = np.zeros((2*l + 1, 2*l + 1)) + for m1 in range(-l,l + 1): + for m2 in range(-l,l + 1): + u, v, w = UWVCoefficient(l, m1, m2) + if u != 0: + u *= Ufun(l, m1, m2, rrot, Rsh) + if v != 0: + v *= Vfun(l, m1, m2, rrot, Rsh) + if w != 0: + w *= Wfun(l, m1, m2, rrot, Rsh) + R[m1 + l, m2 + l] = u + v + w + Rsh.append(R) + l += 1 + + if Lmax >= 1: + Rsh[1][[0, 1, 2]] = rot[[2, 0, 1]] + + for r, rsh in enumerate(Rsh): + if r > 1: + beeb = generateshuffle(r) + Rsh[r][[x for x in range(0, 2*r + 1)]] = Rsh[r][[beeb]] + return Rsh + +#generates u, w, and v coefficients, eq. 8.1, found in Table 1 of reference +def UWVCoefficient(l, m1, m2): + delta = bool(0 == m1) + if abs(m2) < l: + denom = (l + m2)*(l - m2) + else: + denom = (2.0*l)*(2.0*l - 1.0) + #print(f"delta denom {delta} {denom} {l} {m1}") + u = (((l + m1)*(l - m1)) / denom)**(1/2) + v = 0.5*(((1 + delta)*(l + abs(m1) -1)*(l + abs(m1)) / denom) ** (1/2))*(1 - 2*delta) + w = -0.5*(((l - abs(m1) - 1)*(l - abs(m1)) / denom) ** (1/2))*(1 - delta) + return u, v, w + +#generates function U, eq. 8.1, found in Table 2 of reference +def Ufun(l, m1, m2, rot, Rsh): + return Pfun(l, 0, m1, m2, rot, Rsh) + + +#generates function V, eq. 8.1, found in Table 2 of reference, with a sign correction (DERIVE) +def Vfun(l, m1, m2, rot, Rsh): + if m1 == 0: + V = Pfun(l, 1, 1, m2, rot, Rsh) + Pfun(l, -1, -1, m2, rot, Rsh) + elif m1 == 1: + V = np.sqrt(2)*Pfun(l, 1, 0, m2, rot, Rsh) + elif m1 == -1: + V = np.sqrt(2)*Pfun(l, -1, 0, m2, rot, Rsh) + elif m1 > 0: + V = Pfun(l, 1, m1 -1, m2, rot, Rsh) - Pfun(l, -1, -m1 + 1, m2, rot, Rsh) ##SIGN CORRECTION + else: + V = Pfun(l, 1, m1 +1, m2, rot, Rsh) + Pfun(l, -1, -m1 - 1, m2, rot, Rsh) + return V + +#generates function W, eq. 8.1, found in Table 2 of reference +def Wfun(l, m1, m2, rot, Rsh): + if m1 > 0: + W = Pfun(l, 1, m1 +1, m2, rot, Rsh) + Pfun(l, -1, -m1 -1, m2, rot, Rsh) + elif m1 < 0: + W = Pfun(l, 1, m1 -1, m2, rot, Rsh) - Pfun(l, -1, -m1 +1, m2, rot, Rsh) + return W + +#generates function P, eq. 8.1, found in Table 2 of reference +def Pfun(l, i, m1, m2, rot, Rsh): + rsh = Rsh[l - 1] + dl = len(Rsh[l - 1]) + ol = int((dl -1) / 2) + if m2 == l: + P1 = rot[i + 1, 2] * rsh[m1 + ol, l - 1 + ol] + P2 = rot[i + 1, 0] * rsh[m1 + ol, 1 - l + ol] + P = P1 - P2 + elif m2 == -l: + P1 = rot[i + 1, 2] * rsh[m1 + ol, 1 - l + ol] + P2 = rot[i + 1, 0] * rsh[m1 + ol, l - 1 + ol] + P = P1 + P2 + else: + P = rot[i + 1, 1] * rsh[m1 + ol, m2 + ol] + return P +#For l = 1, RSH and cartesians are the same, just rotate for convention +#y -> x +#z -> y +#x -> z +def adapt(rot): + rrot = np.zeros((3,3)) + rrot[0,0] = rot[1,1] + rrot[0,1] = rot[1,2] + rrot[0,2] = rot[1,0] + rrot[1,0] = rot[2,1] + rrot[1,1] = rot[2,2] + rrot[1,2] = rot[2,0] + rrot[2,0] = rot[0,1] + rrot[2,1] = rot[0,2] + rrot[2,2] = rot[0,0] + return rrot + + +def psi4_adapt(rot): + new = np.zeros((3,3)) + new[:, [0, 1, 2]] = rot[:, [2, 1, 0]] + new[[0, 1, 2], :] = new[[2, 1, 0], :] + return new + diff --git a/molsym/salcs/function_set.py b/molsym/salcs/function_set.py index 7e1d0b8..7f042ec 100644 --- a/molsym/salcs/function_set.py +++ b/molsym/salcs/function_set.py @@ -7,6 +7,8 @@ def __init__(self, fxn_list, symtext) -> None: self.fxns = fxn_list self.symtext = symtext self.fxn_map, self.phase_map = self.get_fxn_map() + #print(self.phase_map) + #print(beebus) self.SE_fxns = self.get_symmetry_equiv_functions() def __len__(self): diff --git a/molsym/salcs/internal_coordinates.py b/molsym/salcs/internal_coordinates.py index 4f09e70..fb92d21 100644 --- a/molsym/salcs/internal_coordinates.py +++ b/molsym/salcs/internal_coordinates.py @@ -1,3 +1,4 @@ +import copy from copy import deepcopy import numpy as np from .function_set import FunctionSet @@ -7,35 +8,190 @@ def __init__(self, fxn_list, symtext) -> None: self.ic_list = [i[0] for i in fxn_list] self.ic_types = [i[1] for i in fxn_list] super().__init__(fxn_list, symtext) - +#[([14, 15, 17, 18, 20, 21, 23, 24, 26, 27, 28, 29], [[14, 26], [15, 17], [18, 20], [21, 23], [24, 28], [27, 29]])] def operate_on_ic(self, ic_idx, symop): symbol = self.symtext.symels[symop].symbol ic_type = self.ic_types[ic_idx][0] + #self.phase_map = np.ones((len(self.ic_list), len(self.ic_list))) if symbol[0] == "i" or symbol[0] == "S" or symbol[0] == "s": # s is for sigma - # Are we doing this twice??? TODO here - if ic_type in ["D", "O", "L"]: + if ic_type == "D" or ic_type == "O": self.phase_map[ic_idx, symop] = -1.0 - #if ic_type == "D" or ic_type == "O": - # self.phase_map[ic_idx, symop] = -1.0 - #elif ic_type == "L": + print(self.phase_map[ic_idx, symop]) + elif ic_type == "L": + self.phase_map[ic_idx, symop] = -1.0 + print(self.phase_map[ic_idx, symop]) + + ## Are we doing this twice??? TODO here + #if ic_type in ["D", "O", "L"]: # self.phase_map[ic_idx, symop] = -1.0 + ##if ic_type == "D" or ic_type == "O": + ## self.phase_map[ic_idx, symop] = -1.0 + ##elif ic_type == "L": + ## self.phase_map[ic_idx, symop] = -1.0 mapped_ic = [] + print(f"the ic {self.ic_list[ic_idx]}") for atom in self.ic_list[ic_idx]: atom2 = int(self.symtext.atom_map[atom, symop]) mapped_ic.append(atom2) - index, phase = self.ic_index(mapped_ic) - return index, phase + index, phase = self.ic_index(mapped_ic) + #print(f"this is the phase {phase}") + return index, phase + def first_or_last(self, a, b): + return a[:2] == b[:2] or a[1:] == b[1:] + def is_coplanar(self, a, b): + #print(f"coordinates {a} {b}") + #print("is cloplanar?") + #print(self.symtext.mol) + #print(vars(self.symtext.mol)) + diff = np.setdiff1d(a, b) #return unique values of a that are not in b. If length = 1, angles share two common indices + #print(f"the diff {diff}") + if len(diff) == 1: + #1st, check if they are symmetry equivalent + #print("the reverse") + #print(list(reversed(b))) + #print("try again") + #print(b[::-1]) + #2nd, check if first two elements or last two elements are the same + if self.first_or_last(a, b): + #print(f"check if {a} {b} are coplanar") + unique = np.unique(a + b) + candidate = self.symtext.mol.coords[unique] + centroid = np.mean(candidate, axis = 0) + _, magnitudes, axes = np.linalg.svd(candidate - centroid, full_matrices = False) + planarity_tol = 1e-6 + return magnitudes[2] < planarity_tol + elif self.first_or_last(a, list(reversed(b))): + #print(f"check if {a} {b} are coplanar") + unique = np.unique(a + b) + candidate = self.symtext.mol.coords[unique] + centroid = np.mean(candidate, axis = 0) + _, magnitudes, axes = np.linalg.svd(candidate - centroid, full_matrices = False) + planarity_tol = 1e-6 + return magnitudes[2] < planarity_tol + else: + #print(f"{a} {b} not a pair") + return False + + #2nd, check if they are in the same + #print(f"diff {diff}") + unique = np.unique(a + b) + #print(f"unique {unique}") + candidate = self.symtext.mol.coords[unique] + #print(f"candidate {candidate}") + centroid = np.mean(candidate, axis = 0) + #print(f"centroid {centroid}") + _, magnitudes, axes = np.linalg.svd(candidate - centroid, full_matrices = False) + #axes: 3 unitary axis of ellipsoids, magnitudes: their magnitudes, sorted + planarity_tol = 1e-6 + return magnitudes[2] < planarity_tol + + def check_coplanar(self, SEICs): + sets = [] + for function_set in SEICs: + coplanar_pairs = [] + #print(f"function set {function_set}") + #print(function_set[0]) + good = False + if self.ic_types[function_set[0]][0] == 'A': + print(f"function set {function_set}") + #sets.append(function_set) + for i, ici in enumerate(function_set): + for j, icj in enumerate(function_set): + if i != j and j > i: + #print(f"ici and icj {ici, icj}") + if self.is_coplanar(self.ic_list[ici], self.ic_list[icj]): + #print(f"This is a pair!") + print(f"{self.ic_list[ici]} {self.ic_list[icj]}") + coplanar_pairs.append([ici, icj]) + good = True + else: + continue + if good: + sets.append((function_set, coplanar_pairs)) + for f in function_set: + print(self.fxn_map[f,:]) + print("These are the coplanar pairs") + print(sets) + #print(coplanar_pairs) + #print(self.fxn_map) + #the first of each pair is the reference + for seti in sets: + for pair in seti[1]: + for s, fset in enumerate(seti[0]): + print("pair and fset") + print(pair) + print(fset) + for idx, a in enumerate(self.fxn_map[fset, :]): + if pair[1] == a: + print(f"idx {idx}") + print(self.fxn_map[fset, :]) + self.fxn_map[fset, idx] = pair[0] + #self.phase_map[fset, idx] *= -1 #self.phase_map[pair[0], idx] * -1 + print(self.fxn_map[fset, :]) + #print(beebus) + # + # print(self.fxn_map[pair[0], :]) + # for idx, a in enumerate(self.fxn_map[pair[0], :]): + # if pair[1] == a: + # print(f"idx {idx}") + # #self.fxn_map[pair[0], idx] = pair[0] + # #self.phase_map[pair[0], idx] *= -1 #self.phase_map[pair[0], idx] * -1 + # print(self.fxn_map[pair[0], :]) + #if pair[1] in self.fxn_map[pair[0], :]: + # idx = list(self.fxn_map[pair[0], :]).index(pair[1]) + # print(f"the idx {idx}") + + #self.method_reverse_lookup() + #for pair in coplanar_pairs: + #print(beebus) + + #for i, ici in enumerate(self.ic_list): + # for j, icj in enumerate(self.ic_list): + # if i != j and self.ic_types[i][0] == 'A' and self.ic_types[j][0] == 'A': + # print(f"Its an angle {i} {self.ic_types[i]} {ici}") + # print(f"Its an angle {j} {self.ic_types[j]} {icj}") + # if self.is_coplanar(ici, icj): + # print(f"This is a pair!") + def method_reverse_lookup(self): + count = 0 + for i, x in enumerate(self.fxn_map): + count += 1 + print(count) + print(beebus) +#[([14, 15, 17, 18, 20, 21, 23, 24, 26, 27, 28, 29], [[14, 26], [15, 17], [18, 20], [21, 23], [24, 28], [27, 29]])] def get_fxn_map(self): ic_map = np.zeros((len(self.ic_list), len(self.symtext)), dtype=np.int32) S = (len(self.ic_list), len(self.symtext)) - phase_map = np.ones(S) + self.phase_map = np.ones((len(self.ic_list), len(self.ic_list))) + #phase_map = np.ones(S) for ic_idx in range(len(self)): for sidx, symel in enumerate(self.symtext.symels): index, phase = self.operate_on_ic(ic_idx, sidx) + #print(f"this is the index! {index}") + #if index == 26: + # #index = 14 + # phase *= -1 + #if index == 17: + # #index = 15 + # phase *= -1 + #if index == 20: + # #index = 18 + # phase *= -1 + #if index == 23: + # #index = 21 + # phase *= -1 + #if index == 28: + # #index = 24 + # phase *= -1 + #if index == 29: + # #index = 27 + # phase *= -1 ic_map[ic_idx, sidx] = index - phase_map[ic_idx, sidx] *= phase - return ic_map, phase_map + self.phase_map[ic_idx, sidx] *= phase + print(self.phase_map) + #print(beebus) + return ic_map, self.phase_map def get_symmetry_equiv_functions(self): SEICs = [] @@ -50,9 +206,12 @@ def get_symmetry_equiv_functions(self): reduced_seics = list(set(seics)) done += reduced_seics SEICs.append(reduced_seics) + + #self.check_coplanar(SEICs) return SEICs def ic_index(self, ic): + print(f"This is the ic {ic}") if len(ic) > 3: ic2 = deepcopy(ic) ic2[2], ic2[3] = ic[3], ic[2] @@ -66,6 +225,27 @@ def ic_index(self, ic): return f, -1 elif list(reversed(ic2)) == funky: return f, -1 + elif len(ic) == 3: + print("this be and angle") + #first, loop through IC list, only after the list is exhausted, loop through reverse indices + for f, funky in enumerate(self.ic_list): + if ic == funky: + print("mapped on") + return f, 1 + elif list(reversed(ic)) == funky: + print("reversed") + return f, 1 + print(f"ic {ic} didn't meet the criteria") + ic2 = copy.deepcopy(ic) + #ic2[0], ic2[2] = ic[2], ic[0] + for f, funky in enumerate(self.ic_list): + if len(funky) == 3: + #print(funky) + if ic[0] == funky[0] and ic[1] == funky[1]: + print("Oboi") + print(funky) + return f, -1 + else: for f, funky in enumerate(self.ic_list): if ic == funky: @@ -88,4 +268,4 @@ def span(self, SE_fxn): for idx, irrep in enumerate(self.symtext.chartable.irreps): n = round(np.sum(rshorker_loaf * self.symtext.chartable.class_orders * self.symtext.chartable.characters[idx,:]) / self.symtext.order) span[idx] = n - return span \ No newline at end of file + return span diff --git a/molsym/salcs/projection_op.py b/molsym/salcs/projection_op.py index 1e0a4a1..2f73f11 100644 --- a/molsym/salcs/projection_op.py +++ b/molsym/salcs/projection_op.py @@ -5,6 +5,7 @@ from .salc import SALC, SALCs from .internal_coordinates import InternalCoordinates from .cartesian_coordinates import CartesianCoordinates +np.printoptions(precision=3, suppress=True) def project_out_Eckart(eckart_conditions, new_vector): for i in range(eckart_conditions.shape[0]): @@ -93,4 +94,4 @@ def ProjectionOp(symtext, fxn_set): s = SALC(salc[i,j,:], irrep, equivcoord, i, j, gamma) salcs.addnewSALC(s, ir) salcs.finish_building() - return salcs \ No newline at end of file + return salcs diff --git a/rhf/bdmats.py b/rhf/bdmats.py new file mode 100644 index 0000000..04adf67 --- /dev/null +++ b/rhf/bdmats.py @@ -0,0 +1,120 @@ +import numpy as np +from scipy.linalg import fractional_matrix_power + +class BDMatrix(): + """ + Block diagonal matrix object. + Defines functions to speed up computation by ignoring zero blocks. + Can be tempermental so be careful when using these bad boys. + Also, probably not optimized, but I'm not optimizing things in Python... + """ + def __init__(self, blocks): + #print("did we init?") + self.blocks = blocks + + def __add__(self, A): + if self.check_size(A): + B = [] + for i, block in enumerate(self.blocks): + B.append(block + A.blocks[i]) + return BDMatrix(B) + + def __sub__(self, A): + return self+(-1*A) + + def __mul__(self, n): + B = [] + for i, block in enumerate(self.blocks): + B.append(np.multiply(block,n.blocks[i])) + return BDMatrix(B) + + def __rmul__(self, n): + return self.__mul__(n) + + def sum(self): + suum = 0 + for i, block in enumerate(self.blocks): + if np.size(block) == 0: + continue + else: + suum += sum(sum(block)) + return suum + + def dot(self, A): + if self.check_size(A): + B = [] + for i, block in enumerate(self.blocks): + if block.size == 0: + B.append(block) + elif block.size == 1: + B.append(np.array([block[0]*A.blocks[i][0]])) + else: + B.append(np.dot(block, A.blocks[i])) + return BDMatrix(B) + + def transpose(self): + B = [] + for i, block in enumerate(self.blocks): + B.append(block.transpose()) + return BDMatrix(B) + + def eigh(self): + eigval = [] + eigvec = [] + for i, block in enumerate(self.blocks): + if np.size(block) < 1: + eigvec.append(np.array([])) + eigval.append(np.empty((0,))) + else: + e,v = np.linalg.eigh(block) + eigval.append(e) + eigvec.append(v) + return eigval, BDMatrix(eigvec) + + def __pow__(self, n): + B = [] + for i, block in enumerate(self.blocks): + if block.size == 0: + B.append(block) + elif block.size == 1: + B.append(np.array([block[0]**n])) + else: + B.append(fractional_matrix_power(block, n)) + return BDMatrix(B) + + def check_size(self, A): + for i,block in enumerate(self.blocks): + if np.shape(A.blocks[i])[0] != np.shape(block)[0]: + raise ValueError(": Arrays do not have same shape") + return True + + def __repr__(self): + return self.__str__() + + def __str__(self): + return str(self.blocks) + + #def sblock(self, n): + # return self.blocks[n] + + def full_mat(self): + fshape = 0 + for i, block in enumerate(self.blocks): + fshape += np.shape(block)[0] + fullmat = np.zeros((fshape,fshape)) + c = 0 + for i, block in enumerate(self.blocks): + s = np.shape(block)[0] + fullmat[c:c+s, c:c+s] = block + c += s + return fullmat +if __name__ == "__main__": + #print('lol where are we') + A = np.array([[1,2],[3,4]]) + B = np.array([[1,2,3],[4,5,6],[7,8,9]]) + C = np.array([1]) + D = np.array([]) + bdmat = BDMatrix((A,B,C)) + bdmat2 = BDMatrix((B,D,C,D,C,A,B,C)) + #print(bdmat2.full_mat()) + diff --git a/rhf/dpd.py b/rhf/dpd.py new file mode 100644 index 0000000..8507062 --- /dev/null +++ b/rhf/dpd.py @@ -0,0 +1,141 @@ +import numpy as np +import time +from itertools import combinations_with_replacement +#from dptable import DPTable + +""" +Python Class for handling symmetry in tensor operations + +no idea what this will look like... + +Should handle BDMatrix class + +Maybe add some attributes to BDMatrix so PyDPD can do lookups and sorts + +1st project is to symmetry adapt MP2 just like psi4 +""" + +class DPD(): + + def __init__(self, orb_idx, symtext): + #def __init__(self, tensor, orb_idx, symtext): + #print("nothing to init just yet") + #self.tensor = tensor + self.orb_idx = orb_idx + self.symtext = symtext + #maybe take MolSym symtext object + + #string could be something that would be used in np.einsums + #or lists corresponding to indices + def define(self, string): + #controls how tensors are ultimately rearranged + return TSIR_blocks + + def dp_contains(self, irrep, a, b, *args): + #print("inside dp contains") + ctab = self.symtext.chartable + #print(vars(ctab)) + a = ctab.characters[a] + b = ctab.characters[b] + #print(f"the irrep {irrep}") + #print(self.symtext.chartable) + #print(self.symtext.chartable.class_orders) + chars = a * b + for arg in args: + #print(f"arg {arg}") + chars *= ctab.characters[arg] + s = sum(chars * ctab.class_orders * irrep) + n = s // sum(ctab.class_orders) + if n > 0: + return True + return False + + def dp_contains_tsir(self, a, b, *args): + ctab = self.symtext.chartable + a = ctab.characters[a] + b = ctab.characters[b] + #print(f"characters a and b {a, b}") + chars = a * b + for arg in args: + chars *= ctab.characters[arg] + #print(f"chars {chars}") + #print(f"chars {chars * ctab.class_orders}") + s = sum(chars * ctab.class_orders * ctab.characters[0]) + #print(s) + n = s / sum(ctab.class_orders) + #print(f"n {n}") + if np.isclose(n, 0, atol = 1e-4): + #print("this should be 1") + return False + return True + #if n > 0: + # return True + #return False + + #makes sure mu * nu = tsir && rho * sigma == tsir of symm adapted tei, for fock build + def lookup_hf_ERI_J(self, tensor): + self.tensor = tensor + before = time.time() + #print("special case lookup") + self.nonzero_blocks = [] + self.i_symmetry = [] + self.k_symmetry = [] + for i in range(0, len(self.orb_idx)): + if len(self.orb_idx[i]) != 0: + for j in range(0, len(self.orb_idx)): + if len(self.orb_idx[j]) != 0: + if self.dp_contains_tsir(i, j): + for k in range(0, len(self.orb_idx)): + if len(self.orb_idx[k]) != 0: + for l in range(0, len(self.orb_idx)): + if len(self.orb_idx[l]) != 0: + if self.dp_contains_tsir(k, l): + #print(f" ijkl {i, j, k, l}") + self.i_symmetry.append(i) + self.k_symmetry.append(k) + self.nonzero_blocks.append([i, j, k, l]) + self.twod_tensor = self.indices() + #print(self.twod_tensor) + #print(beebus) + + #makes sure mu * nu = tsir && rho * sigma == tsir of symm adapted tei, for fock build + def lookup_hf_ERI_K(self, tensor): + self.tensor = tensor + before = time.time() + #print("special case lookup") + self.nonzero_blocks = [] + for i in range(0, len(self.orb_idx)): + if len(self.orb_idx[i]) != 0: + for j in range(0, len(self.orb_idx)): + if len(self.orb_idx[j]) != 0: + if self.dp_contains_tsir(i, j): + for k in range(0, len(self.orb_idx)): + if len(self.orb_idx[k]) != 0: + for l in range(0, len(self.orb_idx)): + if len(self.orb_idx[l]) != 0: + if self.dp_contains_tsir(k, l): + #print(f" ijkl {i, j, k, l}") + self.nonzero_blocks.append([i, k, j, l]) + self.twod_tensor = self.indices() + + def indices(self): + #print("inside indices") + twod_tensor = [] + tot = 0 + for block in self.nonzero_blocks: + i_idx, j_idx, k_idx, l_idx = self.orb_idx[block[0]], self.orb_idx[block[1]], self.orb_idx[block[2]], self.orb_idx[block[3]] + twod_tensor_b = np.zeros((len(i_idx) * len(j_idx), len(k_idx) * len(l_idx))) + for i, ib in enumerate(i_idx): + for j, jb in enumerate(j_idx): + for k, kb in enumerate(k_idx): + for l, lb in enumerate(l_idx): + ij = len(j_idx) * i + j + kl = len(l_idx) * k + l + #print(f"ij kl {ij, kl}") + #print(f"ijkl {i, j, k, l}") + #print(f"ijkl {ib, jb, kb, lb}") + #print(self.tensor[ib, jb, kb, lb]) + twod_tensor_b[ij,kl] = self.tensor[ib,jb,kb,lb] + twod_tensor.append(twod_tensor_b) + return twod_tensor + diff --git a/rhf/hf.py b/rhf/hf.py new file mode 100644 index 0000000..5b20362 --- /dev/null +++ b/rhf/hf.py @@ -0,0 +1,638 @@ +import psi4 +import numpy as np +from input import Settings +import copy +from copy import deepcopy +import molsym +from molsym.molecule import Molecule +from molsym.salcs.RSH_SALCs import Project +from bdmats import BDMatrix +from dpd import DPD +import sys +import time + +class SparseERI(): + """ + Object for creating and storing sparse ERI vectors. + Generates unique indices, reduces indices by symmetry arguments, and grabs integral values from full matrix. + """ + def __init__(self, nbfxns): + self.nbfxns = nbfxns + self.idxs = self.unique_idx() + + #def remove_asym(self, ctab:CharacterTable): + def whereitgo(self, g, orbital_idxs): + for i, idx in enumerate(orbital_idxs): + if g in idx: + return i + + def dp_contains(self, ctab, a, b, c, d): + chars = a * b * c * d + h = np.sum(ctab.class_orders) + s = sum(chars * ctab.class_orders * ctab.characters[0]) #for does it contain TSIR only, index A1 irrep + n = s / h + if n > 0: + return True + return False + + def get_ints_dummy(self, bigERI): + v = [] + for i,idx in enumerate(self.idxs): + v.append(bigERI[idx]) + self.v = v + +def get_basis(molecule, basis): + print("Inside get basis") + num = molecule.natom() + molecule_basis = [] + counter = 0 + for x in range(0, num): + atom_basis = [] + molecule_basis.append(str(molecule.symbol(x))) + for y in range(0, basis.nshell_on_center(x)): + atom_basis.append(basis.shell(y+counter).am) + print(vars(basis.shell(y+counter))) + counter += basis.nshell_on_center(x) + molecule_basis.append(atom_basis) + return molecule_basis + +def get_basis_lib(molecule, basis): + num = molecule.natom() + molecule_basis = [] + counter = 0 + for x in range(0, num): + atom_basis = [] + molecule_basis.append(str(molecule.symbol(x))) + for y in range(0, basis.nshell_on_center(x)): + atom_basis.append(basis.shell(y+counter).am) + counter += basis.nshell_on_center(x) + molecule_basis.append(atom_basis) + return molecule_basis + + +def rhf_energy(D, H, F): + """ + Calculate HF energy + """ + if isinstance(D, BDMatrix): + Df = D.full_mat() + Hf = H.full_mat() + Ff = F.full_mat() + E = sum(sum(np.multiply(Df,(Hf+Ff)))) + else: + E = sum(sum(np.multiply(D,(H+F)))) + return E + +def ERI_indicies(irreplength): + vec = [] + start = 0 + total = 0 + for a, i in enumerate(irreplength): + if i == 0: + vec.append(None) + elif a > 0: + vec.append([total + 1,total + i]) + else: + vec.append([start,i]) + total += i + start = i + return vec + +def eri_2d(ERI): + twod_eri = np.zeros((ERI.shape[0] * ERI.shape[1], ERI.shape[2] * ERI.shape[3])) + for i in range(0, ERI.shape[0]): + for j in range(0, ERI.shape[1]): + for k in range(0, ERI.shape[2]): + for l in range(0, ERI.shape[3]): + ij = ERI.shape[1] * i + j + kl = ERI.shape[3] * k + l + twod_eri[ij,kl] = ERI[i,j,k,l] + return twod_eri + +#transforms 2d arrays to 1d using compound index +def twod_oned(mat): + if len(mat) == 0: + pass + else: + oned_mat = np.zeros((mat.shape[0] * mat.shape[1])) + for i in range(0, mat.shape[0]): + for j in range(0, mat.shape[1]): + ij = mat.shape[1] * i + j + oned_mat[ij] = mat[i,j] + return oned_mat +#transforms 1d arrays to 2d using compound index +def oned_twod(mat): + root = int(np.sqrt(mat.shape[0])) + twod_mat = np.zeros((root, root)) + #lned_mat = np.zeros((mat.shape[0], mat.shape[1])) + for i in range(0, twod_mat.shape[0]): + for j in range(0, twod_mat.shape[1]): + ij = root * i + j + twod_mat[i,j] = mat[ij] + return twod_mat + +#builds fock using symmettry arguments and broadcasted tensors +def build_fock_blocky_sym(H, Dp, repacked_bigERI, repacked_bigERI_swapped, nbfxns): + oned_h = [] + oned_f = [] + oned_d = [] + for hi, h in enumerate(H.blocks): + if len(h) == 0: + oned_h.append(np.array([])) + f = np.array([]) + oned_f.append(f) + else: + oned_h.append(twod_oned(h)) + f = np.zeros((oned_h[hi].shape)) + oned_f.append(f) + for d in Dp.blocks: + if len(d) == 0: + oned_d.append(np.array([])) + else: + oned_d.append(twod_oned(d)) + + for b, block in enumerate(dpd.nonzero_blocks): + f_sym, d_sym = block[0], block[3] + oned_h_s, oned_d_s = oned_h[f_sym], oned_d[d_sym] + ji = np.einsum('pr,r->p', repacked_bigERI[b], oned_d_s) + ki = np.einsum('pr,r->p', repacked_bigERI_swapped[b], oned_d_s) + oned_f[f_sym] += 2 * ji - ki + F = [] + for z, hs in enumerate(oned_h): + oned_f[z] += hs + if len(hs) == 0: + F.append(np.array([])) + else: + F.append(oned_twod(oned_f[z])) + return BDMatrix(F) + +def build_fock_blocky(H, Dp, ERI, nbfxns): + print("inside build fock blocky") + ERI_swapped = np.swapaxes(ERI, 1,2) + Hfull = H.full_mat() + Dfull = Dp.full_mat() + print("creating vectors out of D and H") + oned_H = twod_oned(Hfull) + oned_D = twod_oned(Dfull) + twod_eri = eri_2d(ERI) + twod_eri_swapped = eri_2d(ERI_swapped) + Ji = np.einsum('pr,r->p', twod_eri, oned_D) + Ki = np.einsum('pr,r->p', twod_eri_swapped, oned_D) + oned_F = oned_H + 2 * Ji - Ki + print("unpack Fock matrix") + count = 0 + Fn = oned_twod(oned_F) + F = [] + for i, I in enumerate(Dp.blocks): + f = Fn[count:count+len(I),count:count+len(I)] + count += len(I) + F.append(f) + return BDMatrix(F) + +def build_fock_chonky(H, Dp, ERI, nbfxns): + Ji = [] + Ki = [] + Dpfull = Dp.full_mat() + Ji = np.einsum('pqrs,rs->pq', ERI, Dpfull) + Ki = np.einsum('prqs,rs->pq', ERI, Dpfull) + Fn = H.full_mat() + 2*Ji - Ki + F = [] + count = 0 + for i, I in enumerate(Dp.blocks): + f = Fn[count:count+len(I),count:count+len(I)] + count += len(I) + F.append(f) + return BDMatrix(F) + +#This is the slowest algo for using symmetry in RHF +def build_fock_sparse_sym(H, Dp, sparse_eri, nbfxns): + Fout = np.zeros(np.shape(H)) + Fout = deepcopy(H) + Ft = np.zeros((nbfxns, nbfxns)) + D = Dp.full_mat() + for z, idx in enumerate(sparse_eri.idxs): + i,j,k,l = idx + v = sparse_eri.v[z] + ij = idx2(i,j) + kl = idx2(k,l) + yij = i != j + ykl = k != l + yab = ij != kl + + Xik = 2.0 if i==k else 1.0 + Xjk = 2.0 if j==k else 1.0 + Xil = 2.0 if i==l else 1.0 + Xjl = 2.0 if j==l else 1.0 + if yij & ykl & yab: + #J + Ft[i,j] += 4.0*D[k,l]*v + Ft[k,l] += 4.0*D[i,j]*v + + # K + Ft[i,k] -= Xik*D[j,l]*v + Ft[j,k] -= Xjk*D[i,l]*v + Ft[i,l] -= Xil*D[j,k]*v + Ft[j,l] -= Xjl*D[i,k]*v + + elif ykl & yab: + # J + Ft[i,j] += 4.0*D[k,l]*v + Ft[k,l] += 2.0*D[i,j]*v + + # K + Ft[i,k] -= Xik*D[j,l]*v + Ft[i,l] -= Xil*D[j,k]*v + elif yij & yab: + # J + Ft[i,j] += 2.0*D[k,l]*v + Ft[k,l] += 4.0*D[i,j]*v + + # K + Ft[i,k] -= Xik*D[j,l]*v + Ft[j,k] -= Xjk*D[i,l]*v + + elif yij & ykl: + # Only possible if i = k and j = l + # and i < j ⇒ i < l + + # J + Ft[i,j] += 4.0*D[k,l]*v + + # K + Ft[i,k] -= D[j,l]*v + Ft[i,l] -= D[j,k]*v + Ft[j,l] -= D[i,k]*v + elif yab: + # J + Ft[i,j] += 2.0*D[k,l]*v + Ft[k,l] += 2.0*D[i,j]*v + # K + Ft[i,k] -= Xik*D[j,l]*v + else: + Ft[i,j] += 2.0*D[k,l]*v + Ft[i,k] -= D[j,l]*v + offset = 0 + for h, irrep in enumerate(Fout.blocks): + hlen = np.shape(irrep)[0] + for i in range(hlen): + irrep[i,i] += Ft[i+offset,i+offset] + for j in range(i+1,hlen): + irrep[i,j] += Ft[i+offset,j+offset] + Ft[j+offset,i+offset] + irrep[j,i] = irrep[i,j] + offset += hlen + + return Fout + +def build_D(C, eps, ndocc): + """ + Builds the density matrix. There are two paths depending on whether D is a full matrix or a block diagonal matrix. + """ + if isinstance(C, BDMatrix): + T = order_eigval(eps) + blocks = [] + for h, Cirrep in enumerate(C.blocks): + Cidxs = [] + for t in T[:ndocc]: + if t[1] == h: + Cidxs.append(t[2]) + irrep_size = np.shape(Cirrep)[0] + Dblock = np.zeros(np.shape(Cirrep)) + for m in range(irrep_size): + for n in range(irrep_size): + for cidx in Cidxs: + Dblock[m,n] += Cirrep[m,cidx]*Cirrep[n,cidx] + blocks.append(Dblock) + return BDMatrix(blocks) + + else: + Cf = C.full_mat() + Cocc = Cf[:,:ndocc] + Df = np.einsum("pi,qi->pq", Cocc, Cocc) + D = [] + sizes = [4,0,2,1] + ctr = 0 + for i in sizes: + if i == 0: + D.append(np.empty((0,))) + D.append(Df[ctr:ctr+i,ctr:ctr+i]) + ctr += i + return BDMatrix(D) + +def order_eigval(eigval): + """ + Sort the eigenvalues and eigenvectors from smallest to largest eigenvalue. + Returns a list of lists containing eigenvalue and indices relating it's postion w.r.t. our irrep conventions. + """ + B = [] + idx = 0 + for i, irrep in enumerate(eigval): + for j, e in enumerate(irrep): + B.append([e,i,j]) # i is the irrep index, j is the orbital index within irrep i, and idx is the index of the eigenvalue w.r.t. the full matrix + idx += 1 + t = sorted(B, key=lambda x: x[0]) # sort based on eigenvalue + return t + + + +def aotoso(A, salcs): + print("looping over irreps") + """ + AO->SO transformation for one electron integrals + """ + B = [] + for i, irrep in enumerate(salcs): + temp1 = np.einsum('uv,ui->iv', A, irrep.lcao, optimize='optimal') + temp = np.einsum('iv,vj->ij', temp1, irrep.lcao, optimize='optimal') + B.append(temp) + return BDMatrix(B) + +def aotoso_2(ERI, salcs): + """ + AO->SO transformation for two electron integrals + """ + first = True + for i, salc in enumerate(salcs): + if first: + s = salc.lcao + first = False + else: + if salc.lcao is None: + pass + else: + s = np.concatenate((s,salc.lcao), axis=1) + temp1 = np.einsum("PQRS,Pp,Qq->pqRS", ERI, s, s, optimize='optimal') + E = np.einsum("pqRS,Rr,Ss->pqrs", temp1, s, s, optimize='optimal') + #E = np.einsum("PQRS,Pp,Qq,Rr,Ss->pqrs", ERI, s, s, s, s, optimize='optimal') + return E + +def get_norm(i): + return 1/np.sqrt(i) + +#build antisymmetrizer, normalize overlap so diagonal is 1 +def normalize_S(S): + A = [] + normlists = [] + for i, s in enumerate(S): + over = np.zeros((len(s),len(s))) + if len(s) == 0: + A.append(np.array([])) + continue + else: + normlist = [] + for i in range(len(s)): + norm1 = get_norm(s[i,i]) + normlist.append(norm1) + for j in range(len(s)): + norm2 = get_norm(s[j,j]) + over[i,j] = s[i,j] * norm1 * norm2 + eigval, U = np.linalg.eigh(over) + Us = deepcopy(U) + for i in range(len(eigval)): + Us[:,i] = U[:,i] * 1.0/np.sqrt(eigval[i]) + + for i in range(len(eigval)): + Us[i,:] = Us[i,:] * (normlist[i]) + anti = np.dot(Us, U.T) + A.append(anti) + normlists.append(normlist) + return BDMatrix(A) + +def rhf_gwh_guess(S, T, V): + from scipy.linalg import fractional_matrix_power + #initialize empty f + F = [] + for I, X in enumerate(S.blocks): + if len(X) == 0: + F.append(np.array([])) + else: + F.append(np.zeros((len(X),len(X)))) + F = BDMatrix(F) + + gwh_k = 1.75 + dummy = 0.0 + H = T + V + + A = [] + Ct = [] + En = [] + #perform gwh guess + for i, s in enumerate(S.blocks): + if len(s) == 0: + #F.append(np.array([])) + A.append(np.array([])) + Ct.append(np.array([])) + En.append(np.array([])) + continue + else: + for fi in range(0, len(s)): + F.blocks[i][fi, fi] = H.blocks[i][fi, fi] + for fj in range(0, fi): + dummy = 0.5 * gwh_k * (H.blocks[i][fi, fi] + H.blocks[i][fj, fj]) * s[fi, fj] + F.blocks[i][fi, fj] = dummy + F.blocks[i][fj, fi] = dummy + #construct A, get intial orbital energies + A.append(fractional_matrix_power(s, -0.5)) + en_i, ct_i = np.linalg.eigh(F.blocks[i]) + Ct.append(ct_i) + En.append(en_i) + print("Initial Orbital GWH Guess") + print(En) + + A = BDMatrix(A) + Ct = BDMatrix(Ct) + Ft = A.dot(F).dot(A) + C = A.dot(Ct) + return C, A, En + +def rhf_core_guess(S, T, V): + from scipy.linalg import fractional_matrix_power + A = [] + F = T + V + Ct = [] + En = [] + for i, s in enumerate(S.blocks): + if len(s) == 0: + A.append(np.array([])) + En.append(np.array([])) + Ct.append(np.array([])) + else: + A.append(fractional_matrix_power(s, -0.5)) + en_i, ct_i = np.linalg.eigh(F.blocks[i]) + Ct.append(ct_i) + En.append(en_i) + print("Initial Orbital Core Guess") + print(En) + A = BDMatrix(A) + Ct = BDMatrix(Ct) + Ft = A.dot(F).dot(A) + C = A.dot(Ct) + return C, A, En + + +def qc(molecule): + qc_obj = { + "symbols": [molecule.symbol(x) for x in range(0, molecule.natom())] , + "geometry": molecule.geometry(), + } + return qc_obj + + +#input file and settings + +print("do the thing") +molecule = psi4.geometry(Settings['molecule']) +molecule.update_geometry() +ndocc = Settings['nalpha'] #Settings['nbeta'] +scf_max_iter = Settings['scf_max_iter'] + +schema = qc(molecule) + +mol = Molecule.from_schema(schema) +symtext = molsym.Symtext.from_molecule(mol) +mole = symtext.mol +molecule.set_geometry(psi4.core.Matrix.from_array(symtext.mol.coords)) +basis = psi4.core.BasisSet.build(molecule, 'BASIS', Settings['basis'], puream=True) +Enuc = molecule.nuclear_repulsion_energy() +ints = psi4.core.MintsHelper(basis) + +libmsym = False +if libmsym: + from libmsym_wrap import LibmsymWrapper + molecule = psi4.geometry(Settings['molecule']) + molecule.update_geometry() + molecule_basis = get_basis_lib(molecule, basis) + exec_libmsym = LibmsymWrapper(molecule, molecule_basis) + exec_libmsym.run() + salcs = exec_libmsym.salcs +else: + salcs, irreplength, reorder_psi4 = molsym.salcs.RSH_SALCs.Project(mole, molecule, basis, symtext) + +for s, salc in enumerate(salcs): + if salc.lcao is None: + salc.lcao = np.zeros((0,salcs[0].lcao.shape[0])).T + else: + salc.lcao = salc.lcao.T +orbital_idxs = [] +tot = 0 +for h, irrep in enumerate(irreplength): + h_idxs = [] + for i in range(tot, irrep + tot): + h_idxs.append(i) + orbital_idxs.append(h_idxs) + tot += irrep +S = ints.ao_overlap().np +T = ints.ao_kinetic().np +V = ints.ao_potential().np +bigERI = ints.ao_eri().np +S = aotoso(S, salcs) + +T = aotoso(T, salcs) +V = aotoso(V, salcs) +ctab = symtext.chartable +enuc = molecule.nuclear_repulsion_energy() +np.set_printoptions(threshold=sys.maxsize, linewidth=12000, precision=4) + +if Settings["guess"] == "core": + C, A, eps = rhf_core_guess(S, T, V) +elif Settings["guess"] == "gwh": + C, A, eps = rhf_gwh_guess(S, T, V) + #raise Exception("Sorry, gwh guess is not yet supported") + +D = build_D(C, eps, ndocc) +H = T + V + +bigERI = aotoso_2(bigERI, salcs) +nbfxns = psi4.core.BasisSet.nbf(basis) + +#algo = 'blocky' +algo = 'blocky_sym' +#algo = 'chonky' +#algo = 'sparse' + +if Settings["algo"] == "sparese": + ERI = SparseERI(nbfxns) + ERI.remove_asym(ctab, orbital_idxs) + ERI.get_ints_dummy(bigERI) + for i in range(0, 50): + F = build_fock_sparse_sym(H, D, ERI, nbfxns) + + F = build_fock_chonky(H, D, bigERI, nbfxns) + E = rhf_energy(D, H, F) + enuc + print(f"Symmetry Adapted RHF Energy {E}") + Fs = A.transpose().dot(F.dot(A)) + eps, Cs = Fs.eigh() + C = A.dot(Cs) + D = build_D(C, eps, ndocc) +elif algo == 'sparse': + for i in range(0, Settings["scf_max_iter"]): + + F = build_fock_chonky(H, D, bigERI, nbfxns) + + E = rhf_energy(D, H, F) + enuc + print(f"Symmetry Adapted RHF Energy {E}") + Fs = A.transpose().dot(F.dot(A)) + eps, Cs = Fs.eigh() + C = A.dot(Cs) + D = build_D(C, eps, ndocc) + print("finished") + print(E) +elif algo == 'blocky': + for i in range(0, Settings["scf_max_iter"]): + + F = build_fock_blocky(H, D, bigERI, nbfxns) + + E = rhf_energy(D, H, F) + enuc + print(f"Symmetry Adapted RHF Energy {E}") + Fs = A.transpose().dot(F.dot(A)) + eps, Cs = Fs.eigh() + C = A.dot(Cs) + D = build_D(C, eps, ndocc) + print("finished") + print(E) + +elif algo == 'blocky_sym': + + #eri repack + print("Repacking and symmetry blocking ERI") + before = time.time() + ERI_swapped = np.swapaxes(bigERI, 1,2) + dpd = DPD(orbital_idxs, symtext) + dpd.lookup_hf_ERI_J(bigERI) + #twod pre J + repacked_bigERI = dpd.twod_tensor + #twod pre K + dpd.lookup_hf_ERI_J(ERI_swapped) + repacked_bigERI_swapped = dpd.twod_tensor + now = time.time() + print(f"Finished repack {now - before:6.3f}") + print("Starting SCF Iterations") + start = time.time() + for i in range(0, Settings["scf_max_iter"]): + before = time.time() + F = build_fock_blocky_sym(H, D, repacked_bigERI, repacked_bigERI_swapped, nbfxns) + E = rhf_energy(D, H, F) + enuc + Fs = A.transpose().dot(F.dot(A)) + eps, Cs = Fs.eigh() + C = A.dot(Cs) + D = build_D(C, eps, ndocc) + now = time.time() + print(f"Iter {i} SCF energy {E} took {now - before:6.3f} seconds") + finished = time.time() + print(f"Final RHF energy {E} which took {finished - start:6.3f} seconds") + print(E) + +#compare against psi +psi4.set_options({'basis': Settings["basis"], + 'scf_type': 'pk', + 'mp2_type': 'conv', + 'e_convergence': 1e-10, + 'reference': 'rhf', + 'guess' : 'core', + "puream": True, + "freeze_core": False}) +ndocc = Settings["nalpha"] +nbfxns = psi4.core.BasisSet.nbf(basis) +pe, wfn = psi4.energy('scf', return_wfn=True) + +print(f"Difference between us and PSI4: {abs(E-pe)}") + diff --git a/rhf/input.py b/rhf/input.py new file mode 100644 index 0000000..a3dee20 --- /dev/null +++ b/rhf/input.py @@ -0,0 +1,136 @@ +#Settings = dict() +# +#Settings["basis"] = "cc-pvqz" +#Settings["molecule"] = """ +# noreorient +# 0 1 +# N 0.0000000 0.0000000 0.1173470 +# H 0.0000000 0.9326490 -0.2738090 +# H 0.8076980 -0.4663250 -0.2738090 +# H -0.8076980 -0.4663250 -0.2738090 +#""" +#Settings["scf_max_iter"] = 20 +#Settings["guess"] = "gwh" +#Settings["algo"] = "blocky_sym" +#Settings["nalpha"] = 5 +#Settings["nbeta"] = 5 + + +#Settings = dict() +# +#Settings["basis"] = "cc-pvdz" +#Settings["molecule"] = """ +# noreorient +# 0 1 +# units bohr +# O 2.284969 3.338035 -0.032430 +# H 4.154525 3.397180 0.022896 +# H 1.738148 4.644982 1.190138 +#""" +#Settings["guess"] = "gwh" +#Settings["algo"] = "blocky_sym" +#Settings["nalpha"] = 5 +#Settings["nbeta"] = 5 +#Settings["scf_max_iter"] = 20 + + +#Settings = dict() +# +#Settings["basis"] = "cc-pvtz" +#Settings["molecule"] = """ +# noreorient +# 0 1 +# units bohr +# C 0.00000000 2.64096559 -0.00000000 +# C -2.28714329 1.32048279 -0.00000000 +# C -2.28714329 -1.32048279 0.00000000 +# C -0.00000000 -2.64096559 0.00000000 +# C 2.28714329 -1.32048279 0.00000000 +# C 2.28714329 1.32048279 -0.00000000 +# H 0.00000000 4.68777554 -0.00000000 +# H -4.05973271 2.34388777 -0.00000000 +# H -4.05973271 -2.34388777 0.00000000 +# H -0.00000000 -4.68777554 0.00000000 +# H 4.05973271 -2.34388777 0.00000000 +# H 4.05973271 2.34388777 -0.00000000 +#""" +#Settings["scf_max_iter"] = 20 +#Settings["guess"] = "gwh" +#Settings["algo"] = "blocky_sym" +#Settings["nalpha"] = 21 +#Settings["nbeta"] = 21 + + +Settings = dict() + +Settings["basis"] = "sto-3g" +Settings["molecule"] = """ + noreorient + 0 1 + units bohr +C 0.99990238 0.72647160 -3.34553122 +C 1.97367920 1.43396187 -2.60163192 +C 2.97358157 0.70749027 -1.83777448 +C 2.97358157 -0.70749027 -1.83777448 +C 1.97367920 -1.43396187 -2.60163192 +C 0.99990238 -0.72647160 -3.34553122 +C -0.38192872 -1.17545574 -3.34553122 +C -1.23594731 0.00000000 -3.34553122 +C -0.38192872 1.17545574 -3.34553122 +C -0.75387837 2.32019905 -2.60163192 +C 0.24602401 3.04667065 -1.83777448 +C 1.59175047 2.60941761 -1.83777448 +C 2.35560792 2.60941761 -0.60182717 +C 3.20962650 1.43396187 -0.60182717 +C 3.43950403 0.72647160 0.60182717 +C 3.43950403 -0.72647160 0.60182717 +C 3.20962650 -1.43396187 -0.60182717 +C 2.35560792 -2.60941761 -0.60182717 +C 1.59175047 -2.60941761 -1.83777448 +C 0.24602401 -3.04667065 -1.83777448 +C -0.75387837 -2.32019905 -2.60163192 +C -1.98982568 -2.32019905 -1.83777448 +C -2.82153037 -1.17545574 -1.83777448 +C -2.43960165 0.00000000 -2.60163192 +C -2.82153037 1.17545574 -1.83777448 +C -1.98982568 2.32019905 -1.83777448 +C -1.75378075 3.04667065 -0.60182717 +C -0.37194965 3.49565479 -0.60182717 +C 0.37194965 3.49565479 0.60182717 +C 1.75378075 3.04667065 0.60182717 +C 1.98982568 2.32019905 1.83777448 +C 2.82153037 1.17545574 1.83777448 +C 2.43960165 -0.00000000 2.60163192 +C 2.82153037 -1.17545574 1.83777448 +C 1.98982568 -2.32019905 1.83777448 +C 1.75378075 -3.04667065 0.60182717 +C 0.37194965 -3.49565479 0.60182717 +C -0.37194965 -3.49565479 -0.60182717 +C -1.75378075 -3.04667065 -0.60182717 +C -2.35560792 -2.60941761 0.60182717 +C -3.20962650 -1.43396187 0.60182717 +C -3.43950403 -0.72647160 -0.60182717 +C -3.43950403 0.72647160 -0.60182717 +C -3.20962650 1.43396187 0.60182717 +C -2.35560792 2.60941761 0.60182717 +C -1.59175047 2.60941761 1.83777448 +C -0.24602401 3.04667065 1.83777448 +C 0.75387837 2.32019905 2.60163192 +C 0.38192872 1.17545574 3.34553122 +C 1.23594731 -0.00000000 3.34553122 +C 0.38192872 -1.17545574 3.34553122 +C 0.75387837 -2.32019905 2.60163192 +C -0.24602401 -3.04667065 1.83777448 +C -1.59175047 -2.60941761 1.83777448 +C -1.97367920 -1.43396187 2.60163192 +C -2.97358157 -0.70749027 1.83777448 +C -2.97358157 0.70749027 1.83777448 +C -1.97367920 1.43396187 2.60163192 +C -0.99990238 0.72647160 3.34553122 +C -0.99990238 -0.72647160 3.34553122 + """ +Settings["scf_max_iter"] = 20 +Settings["guess"] = "gwh" +Settings["algo"] = "blocky_sym" +Settings["nalpha"] = 180 +Settings["nbeta"] = 180 diff --git a/rhf/nohup.out b/rhf/nohup.out new file mode 100644 index 0000000..214a80c --- /dev/null +++ b/rhf/nohup.out @@ -0,0 +1,2494 @@ +do the thing + => Loading Basis Set <= + + Name: STO-3G + Role: ORBITAL + Keyword: BASIS + atoms 1-60 entry C line 61 file /home/vulcan/nlk36701/.conda/envs/helpme/share/psi4/basis/sto-3g.gbs + +MolSym Molecule: + C 0.00000000 1.23594731 3.34553122 + C -0.00000000 2.43960165 2.60163192 + C -1.17545574 2.82153037 1.83777448 + C -2.32019904 1.98982568 1.83777448 + C -2.32019905 0.75387837 2.60163192 + C -1.17545574 0.38192872 3.34553122 + C -0.72647160 -0.99990238 3.34553122 + C 0.72647160 -0.99990238 3.34553122 + C 1.17545574 0.38192872 3.34553122 + C 2.32019905 0.75387837 2.60163192 + C 2.32019905 1.98982568 1.83777448 + C 1.17545574 2.82153037 1.83777448 + C 0.72647160 3.43950403 0.60182717 + C -0.72647160 3.43950402 0.60182717 + C -1.43396187 3.20962651 -0.60182717 + C -2.60941761 2.35560792 -0.60182717 + C -3.04667064 1.75378075 0.60182717 + C -3.49565479 0.37194965 0.60182717 + C -3.04667064 -0.24602401 1.83777448 + C -2.60941762 -1.59175047 1.83777448 + C -1.43396187 -1.97367920 2.60163192 + C -0.70749027 -2.97358158 1.83777448 + C 0.70749027 -2.97358157 1.83777448 + C 1.43396187 -1.97367920 2.60163192 + C 2.60941761 -1.59175047 1.83777448 + C 3.04667065 -0.24602401 1.83777448 + C 3.49565479 0.37194964 0.60182717 + C 3.04667065 1.75378074 0.60182717 + C 2.60941761 2.35560792 -0.60182717 + C 1.43396187 3.20962651 -0.60182717 + C 0.70749027 2.97358158 -1.83777448 + C -0.70749027 2.97358157 -1.83777448 + C -1.43396187 1.97367920 -2.60163192 + C -2.60941761 1.59175047 -1.83777448 + C -3.04667065 0.24602401 -1.83777448 + C -3.49565479 -0.37194964 -0.60182717 + C -3.04667065 -1.75378074 -0.60182717 + C -2.60941761 -2.35560792 0.60182717 + C -1.43396187 -3.20962651 0.60182717 + C -0.72647160 -3.43950403 -0.60182717 + C 0.72647160 -3.43950402 -0.60182717 + C 1.43396187 -3.20962651 0.60182717 + C 2.60941761 -2.35560792 0.60182717 + C 3.04667064 -1.75378075 -0.60182717 + C 3.49565479 -0.37194965 -0.60182717 + C 3.04667064 0.24602401 -1.83777448 + C 2.60941762 1.59175047 -1.83777448 + C 1.43396187 1.97367920 -2.60163192 + C 0.72647160 0.99990238 -3.34553122 + C -0.72647160 0.99990238 -3.34553122 + C -1.17545574 -0.38192872 -3.34553122 + C -2.32019905 -0.75387837 -2.60163192 + C -2.32019905 -1.98982568 -1.83777448 + C -1.17545574 -2.82153037 -1.83777448 + C 0.00000000 -2.43960165 -2.60163192 + C 1.17545574 -2.82153037 -1.83777448 + C 2.32019904 -1.98982568 -1.83777448 + C 2.32019905 -0.75387837 -2.60163192 + C 1.17545574 -0.38192872 -3.34553122 + C -0.00000000 -1.23594731 -3.34553122 + +[ 1.07626e-09, 1.23595, 3.34553 ] +[ -1.07626e-09, 2.4396, 2.60163 ] +[ -1.17546, 2.82153, 1.83777 ] +[ -2.3202, 1.98983, 1.83777 ] +[ -2.3202, 0.753878, 2.60163 ] +[ -1.17546, 0.381929, 3.34553 ] +[ -0.726472, -0.999902, 3.34553 ] +[ 0.726472, -0.999902, 3.34553 ] +[ 1.17546, 0.381929, 3.34553 ] +[ 2.3202, 0.753878, 2.60163 ] +[ 2.3202, 1.98983, 1.83777 ] +[ 1.17546, 2.82153, 1.83777 ] +[ 0.726472, 3.4395, 0.601827 ] +[ -0.726472, 3.4395, 0.601827 ] +[ -1.43396, 3.20963, -0.601827 ] +[ -2.60942, 2.35561, -0.601827 ] +[ -3.04667, 1.75378, 0.601827 ] +[ -3.49565, 0.37195, 0.601827 ] +[ -3.04667, -0.246024, 1.83777 ] +[ -2.60942, -1.59175, 1.83777 ] +[ -1.43396, -1.97368, 2.60163 ] +[ -0.70749, -2.97358, 1.83777 ] +[ 0.70749, -2.97358, 1.83777 ] +[ 1.43396, -1.97368, 2.60163 ] +[ 2.60942, -1.59175, 1.83777 ] +[ 3.04667, -0.246024, 1.83777 ] +[ 3.49565, 0.37195, 0.601827 ] +[ 3.04667, 1.75378, 0.601827 ] +[ 2.60942, 2.35561, -0.601827 ] +[ 1.43396, 3.20963, -0.601827 ] +[ 0.70749, 2.97358, -1.83777 ] +[ -0.70749, 2.97358, -1.83777 ] +[ -1.43396, 1.97368, -2.60163 ] +[ -2.60942, 1.59175, -1.83777 ] +[ -3.04667, 0.246024, -1.83777 ] +[ -3.49565, -0.37195, -0.601827 ] +[ -3.04667, -1.75378, -0.601827 ] +[ -2.60942, -2.35561, 0.601827 ] +[ -1.43396, -3.20963, 0.601827 ] +[ -0.726472, -3.4395, -0.601827 ] +[ 0.726472, -3.4395, -0.601827 ] +[ 1.43396, -3.20963, 0.601827 ] +[ 2.60942, -2.35561, 0.601827 ] +[ 3.04667, -1.75378, -0.601827 ] +[ 3.49565, -0.37195, -0.601827 ] +[ 3.04667, 0.246024, -1.83777 ] +[ 2.60942, 1.59175, -1.83777 ] +[ 1.43396, 1.97368, -2.60163 ] +[ 0.726472, 0.999902, -3.34553 ] +[ -0.726472, 0.999902, -3.34553 ] +[ -1.17546, -0.381929, -3.34553 ] +[ -2.3202, -0.753878, -2.60163 ] +[ -2.3202, -1.98983, -1.83777 ] +[ -1.17546, -2.82153, -1.83777 ] +[ 1.07626e-09, -2.4396, -2.60163 ] +[ 1.17546, -2.82153, -1.83777 ] +[ 2.3202, -1.98983, -1.83777 ] +[ 2.3202, -0.753878, -2.60163 ] +[ 1.17546, -0.381929, -3.34553 ] +[ -1.07626e-09, -1.23595, -3.34553 ] +0 +0 +1 +0 +0 +1 +0 +0 +1 +0 +0 +1 +0 +0 +1 +0 +0 +1 +0 +0 +1 +0 +0 +1 +0 +0 +1 +0 +0 +1 +0 +0 +1 +0 +0 +1 +0 +0 +1 +0 +0 +1 +0 +0 +1 +0 +0 +1 +0 +0 +1 +0 +0 +1 +0 +0 +1 +0 +0 +1 +0 +0 +1 +0 +0 +1 +0 +0 +1 +0 +0 +1 +0 +0 +1 +0 +0 +1 +0 +0 +1 +0 +0 +1 +0 +0 +1 +0 +0 +1 +0 +0 +1 +0 +0 +1 +0 +0 +1 +0 +0 +1 +0 +0 +1 +0 +0 +1 +0 +0 +1 +0 +0 +1 +0 +0 +1 +0 +0 +1 +0 +0 +1 +0 +0 +1 +0 +0 +1 +0 +0 +1 +0 +0 +1 +0 +0 +1 +0 +0 +1 +0 +0 +1 +0 +0 +1 +0 +0 +1 +0 +0 +1 +0 +0 +1 +0 +0 +1 +0 +0 +1 +0 +0 +1 +0 +0 +1 +0 +0 +1 +0 +0 +1 +0 +0 +1 +0 +0 +1 +the outers [[0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1]] +Inside psi4_order +[5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5] +[[0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1]] +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +l 0 +no change +l 0 +no change +l 1 +pp [0] +pp [1] +pp [3, 4, 2] +pp [5] +pp [6] +pp [8, 9, 7] +pp [10] +pp [11] +pp [13, 14, 12] +pp [15] +pp [16] +pp [18, 19, 17] +pp [20] +pp [21] +pp [23, 24, 22] +pp [25] +pp [26] +pp [28, 29, 27] +pp [30] +pp [31] +pp [33, 34, 32] +pp [35] +pp [36] +pp [38, 39, 37] +pp [40] +pp [41] +pp [43, 44, 42] +pp [45] +pp [46] +pp [48, 49, 47] +pp [50] +pp [51] +pp [53, 54, 52] +pp [55] +pp [56] +pp [58, 59, 57] +pp [60] +pp [61] +pp [63, 64, 62] +pp [65] +pp [66] +pp [68, 69, 67] +pp [70] +pp [71] +pp [73, 74, 72] +pp [75] +pp [76] +pp [78, 79, 77] +pp [80] +pp [81] +pp [83, 84, 82] +pp [85] +pp [86] +pp [88, 89, 87] +pp [90] +pp [91] +pp [93, 94, 92] +pp [95] +pp [96] +pp [98, 99, 97] +pp [100] +pp [101] +pp [103, 104, 102] +pp [105] +pp [106] +pp [108, 109, 107] +pp [110] +pp [111] +pp [113, 114, 112] +pp [115] +pp [116] +pp [118, 119, 117] +pp [120] +pp [121] +pp [123, 124, 122] +pp [125] +pp [126] +pp [128, 129, 127] +pp [130] +pp [131] +pp [133, 134, 132] +pp [135] +pp [136] +pp [138, 139, 137] +pp [140] +pp [141] +pp [143, 144, 142] +pp [145] +pp [146] +pp [148, 149, 147] +pp [150] +pp [151] +pp [153, 154, 152] +pp [155] +pp [156] +pp [158, 159, 157] +pp [160] +pp [161] +pp [163, 164, 162] +pp [165] +pp [166] +pp [168, 169, 167] +pp [170] +pp [171] +pp [173, 174, 172] +pp [175] +pp [176] +pp [178, 179, 177] +pp [180] +pp [181] +pp [183, 184, 182] +pp [185] +pp [186] +pp [188, 189, 187] +pp [190] +pp [191] +pp [193, 194, 192] +pp [195] +pp [196] +pp [198, 199, 197] +pp [200] +pp [201] +pp [203, 204, 202] +pp [205] +pp [206] +pp [208, 209, 207] +pp [210] +pp [211] +pp [213, 214, 212] +pp [215] +pp [216] +pp [218, 219, 217] +pp [220] +pp [221] +pp [223, 224, 222] +pp [225] +pp [226] +pp [228, 229, 227] +pp [230] +pp [231] +pp [233, 234, 232] +pp [235] +pp [236] +pp [238, 239, 237] +pp [240] +pp [241] +pp [243, 244, 242] +pp [245] +pp [246] +pp [248, 249, 247] +pp [250] +pp [251] +pp [253, 254, 252] +pp [255] +pp [256] +pp [258, 259, 257] +pp [260] +pp [261] +pp [263, 264, 262] +pp [265] +pp [266] +pp [268, 269, 267] +pp [270] +pp [271] +pp [273, 274, 272] +pp [275] +pp [276] +pp [278, 279, 277] +pp [280] +pp [281] +pp [283, 284, 282] +pp [285] +pp [286] +pp [288, 289, 287] +pp [290] +pp [291] +pp [293, 294, 292] +pp [295] +pp [296] +pp [298, 299, 297] +This is the PP +[0, 1, 3, 4, 2, 5, 6, 8, 9, 7, 10, 11, 13, 14, 12, 15, 16, 18, 19, 17, 20, 21, 23, 24, 22, 25, 26, 28, 29, 27, 30, 31, 33, 34, 32, 35, 36, 38, 39, 37, 40, 41, 43, 44, 42, 45, 46, 48, 49, 47, 50, 51, 53, 54, 52, 55, 56, 58, 59, 57, 60, 61, 63, 64, 62, 65, 66, 68, 69, 67, 70, 71, 73, 74, 72, 75, 76, 78, 79, 77, 80, 81, 83, 84, 82, 85, 86, 88, 89, 87, 90, 91, 93, 94, 92, 95, 96, 98, 99, 97, 100, 101, 103, 104, 102, 105, 106, 108, 109, 107, 110, 111, 113, 114, 112, 115, 116, 118, 119, 117, 120, 121, 123, 124, 122, 125, 126, 128, 129, 127, 130, 131, 133, 134, 132, 135, 136, 138, 139, 137, 140, 141, 143, 144, 142, 145, 146, 148, 149, 147, 150, 151, 153, 154, 152, 155, 156, 158, 159, 157, 160, 161, 163, 164, 162, 165, 166, 168, 169, 167, 170, 171, 173, 174, 172, 175, 176, 178, 179, 177, 180, 181, 183, 184, 182, 185, 186, 188, 189, 187, 190, 191, 193, 194, 192, 195, 196, 198, 199, 197, 200, 201, 203, 204, 202, 205, 206, 208, 209, 207, 210, 211, 213, 214, 212, 215, 216, 218, 219, 217, 220, 221, 223, 224, 222, 225, 226, 228, 229, 227, 230, 231, 233, 234, 232, 235, 236, 238, 239, 237, 240, 241, 243, 244, 242, 245, 246, 248, 249, 247, 250, 251, 253, 254, 252, 255, 256, 258, 259, 257, 260, 261, 263, 264, 262, 265, 266, 268, 269, 267, 270, 271, 273, 274, 272, 275, 276, 278, 279, 277, 280, 281, 283, 284, 282, 285, 286, 288, 289, 287, 290, 291, 293, 294, 292, 295, 296, 298, 299, 297] +did we reorder? +Generating symmetry operations in RSH basis +[ +Symbol: E: [[ 1.00000 0.00000 0.00000],[ 0.00000 1.00000 0.00000],[ 0.00000 0.00000 1.00000]], +Symbol: C_5(0): [[ 0.50000 0.68819 0.52573],[-0.16246 0.67082 -0.72361],[-0.85065 0.27639 0.44721]], +Symbol: C_5^2(0): [[-0.30902 0.95106 0.00000],[ 0.42533 0.13820 -0.89443],[-0.85065 -0.27639 -0.44721]], +Symbol: C_5^3(0): [[-0.30902 0.42533 -0.85065],[ 0.95106 0.13820 -0.27639],[ 0.00000 -0.89443 -0.44721]], +Symbol: C_5^4(0): [[ 0.50000 -0.16246 -0.85065],[ 0.68819 0.67082 0.27639],[ 0.52573 -0.72361 0.44721]], +Symbol: C_5(1): [[ 0.50000 -0.68819 -0.52573],[ 0.16246 0.67082 -0.72361],[ 0.85065 0.27639 0.44721]], +Symbol: C_5^2(1): [[-0.30902 -0.95106 -0.00000],[-0.42533 0.13820 -0.89443],[ 0.85065 -0.27639 -0.44721]], +Symbol: C_5^3(1): [[-0.30902 -0.42533 0.85065],[-0.95106 0.13820 -0.27639],[-0.00000 -0.89443 -0.44721]], +Symbol: C_5^4(1): [[ 0.50000 0.16246 0.85065],[-0.68819 0.67082 0.27639],[-0.52573 -0.72361 0.44721]], +Symbol: C_5(2): [[ 0.30902 -0.42533 0.85065],[ 0.42533 0.86180 0.27639],[-0.85065 0.27639 0.44721]], +Symbol: C_5^2(2): [[-0.80902 -0.26287 0.52573],[ 0.26287 0.63820 0.72361],[-0.52573 0.72361 -0.44721]], +Symbol: C_5^3(2): [[-0.80902 0.26287 -0.52573],[-0.26287 0.63820 0.72361],[ 0.52573 0.72361 -0.44721]], +Symbol: C_5^4(2): [[ 0.30902 0.42533 -0.85065],[-0.42533 0.86180 0.27639],[ 0.85065 0.27639 0.44721]], +Symbol: C_5(3): [[ 0.30902 0.95106 0.00000],[-0.95106 0.30902 -0.00000],[-0.00000 -0.00000 1.00000]], +Symbol: C_5^2(3): [[-0.80902 0.58779 0.00000],[-0.58779 -0.80902 -0.00000],[-0.00000 -0.00000 1.00000]], +Symbol: C_5^3(3): [[-0.80902 -0.58779 -0.00000],[ 0.58779 -0.80902 -0.00000],[ 0.00000 -0.00000 1.00000]], +Symbol: C_5^4(3): [[ 0.30902 -0.95106 -0.00000],[ 0.95106 0.30902 -0.00000],[ 0.00000 -0.00000 1.00000]], +Symbol: C_5(4): [[ 0.80902 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] + [ 0. 0. 0. ... 0. 0. 0. ] + [ 0. 0. 0. ... 0. 0. 0. ] + [ 0. 0. 0. ... 0. 0. 0. ] + [ 0. 0. 0. ... -0. 0. 0. ]]] +ir 5 [[[ 0. 0. 0. 0. 0. 0. 0. 0. -0. -0. 0. 0. -0. 0. 0. 0. 0. 0. 0. -0. 0. 0. 0. -0. -0. 0. 0. 0. 0. -0. 0. 0. -0. 0. -0. 0. 0. -0. 0. -0. 0. 0. 0. -0. 0. 0. 0. -0. -0. 0. 0. 0. 0. 0. 0. 0. 0. 0. -0. 0. 0. 0. 0. -0. 0. 0. 0. 0. 0. 0. 0. 0. -0. -0. 0. 0. 0. -0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. -0. 0. 0. 0. 0. -0. 0. 0. 0. 0. 0. -0. -0. 0. 0. 0. -0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. -0. 0. 0. -0. -0. 0. 0. 0. -0. -0. 0. 0. 0. -0. -0. -0. 0. 0. 0. -0. 0. 0. 0. -0. -0. -0. 0. 0. -0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. -0. 0. 0. 0. 0. 0. -0. 0. 0. -0. 0. 0. 0. 0. -0. 0. 0. 0. 0. 0. -0. -0. 0. 0. -0. 0. 0. 0. 0. -0. 0. -0. 0. 0. 0. -0. 0. 0. 0. 0. 0. 0. 0. 0. 0. -0. 0. 0. 0. 0. -0. 0. 0. 0. 0. 0. 0. 0. 0. -0. -0. 0. 0. 0. 0. 0. 0. 0. 0. -0. 0. 0. 0. 0. 0. -0. 0. 0. 0. 0. -0. -0. 0. 0. 0. 0. -0. 0. 0. -0. 0. -0. 0. 0. -0. -0. 0. 0. 0. 0. 0. 0. 0. 0. 0. -0. 0. 0. 0. 0. 0. 0. 0. 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-0.1098 0.0645 -0.021 0. 0. 0.1098 -0.0645 0.021 0. 0. 0.0679 0. -0.1098 0. 0. -0.0679 0.0645 -0.0888 0. 0. 0.0679 -0.0645 0.0888 0. 0. -0.0679 -0.1044 0.0339 0. 0. 0.0679 0.1044 -0.0339 0. 0. -0.0679 0.1044 0.0339 0. 0. 0.0679 -0.1044 -0.0339 0. 0. -0.0679 -0.0645 -0.0888 0. 0. 0.0679 0.0645 0.0888 0. 0. -0.0679 0. 0.1098 0. 0. -0.1098 -0.0645 -0.021 0. 0. 0.1098 0.0645 0.021 0. 0. -0. 0.1044 -0.0759 0. 0. 0. -0.1044 0.0759 0. 0. -0. -0.1044 -0.0759 0. 0. -0. 0.0399 -0.1228 0. 0. 0. -0.0399 0.1228 0. 0. -0.1098 0.0399 0.0549 0. 0. 0.1098 -0.0399 -0.0549 0. 0. -0. -0.1291 -0. 0. 0. -0.1098 -0.0399 0.0549 0. 0. 0.1098 0.0399 -0.0549 0. 0. -0. -0.0399 -0.1228 0. 0. 0. 0.0399 0.1228 0. 0. 0. 0.1291 0. ]] +[[0. 0. 0. ... 0. 0. 0. ] + [0.2236 0. 0. ... 0. 0. 0. ] + [0. 0. 0. ... 0. 0. 0. ] + ... + [0. 0. 0. ... 0. 0. 0. ] + [0. 0. 0. ... 0. 0. 0. ] + [0. 0. 0.2236 ... 0.2236 0. 0. ]] +[[0.2236 0. 0. ... 0. 0. 0. ] + [0. 0. 0. ... 0. 0. 0. ] + [0. 0. 0. ... 0. 0. 0. ] + ... + [0. 0. 0. ... 0. 0. 0. ] + [0. 0. 0. ... 0. 0. 0. ] + [0. 0. 0.2236 ... 0.2236 0. 0. ]] +[[ 0.2582 0. 0. ... 0. 0. 0. ] + [ 0. 0. 0. ... 0. 0. 0. ] + [ 0. 0. 0. ... 0. 0. 0. ] + ... + [ 0. 0. 0. ... 0. 0. 0. ] + [ 0. 0. 0.2582 ... -0.2582 0. -0. ] + [ 0. 0. 0. ... 0. 0. 0. ]] +[[0. 0. 0. ... 0. 0. 0. ] + [0. 0. 0. ... 0. 0. 0. ] + [0.2887 0. 0. ... 0. 0. 0. ] + ... + [0. 0. 0. ... 0. 0. 0. ] + [0. 0. 0. ... 0. 0. 0. ] + [0. 0. 0.2887 ... 0.2887 0. 0. ]] +looping over irreps +looping over irreps +looping over irreps +Initial Orbital GWH Guess +[array([-5003.2086, -147.3021, 406.3295, 3060.1798]), array([-134.9154, -134.9154, -134.9154, -43.8784, -43.8784, -43.8784, -20.0445, -20.0445, -20.0445, -12.242 , -12.242 , -12.242 , -5.5607, -5.5607, -5.5607, -2.4701, -2.4701, -2.4701]), array([-106.7328, -106.7328, -106.7328, -36.2969, -36.2969, -36.2969, -8.7753, -8.7753, -8.7753, -3.9675, -3.9675, -3.9675, -2.3803, -2.3803, -2.3803, -0.5004, -0.5004, -0.5004]), array([-939.11 , -939.11 , -939.11 , -939.11 , -129.4067, -129.4067, -129.4067, -129.4067, -108.6593, -108.6593, -108.6593, -108.6593, -76.2996, -76.2996, -76.2996, -76.2996, -13.551 , -13.551 , -13.551 , -13.551 , -7.9457, -7.9457, -7.9457, -7.9457, -0.2615, -0.2615, -0.2615, -0.2615, 19.8414, 19.8414, 19.8414, 19.8414, 81.6519, 81.6519, 81.6519, 81.6519, 328.3295, 328.3295, 328.3295, 328.3295]), array([-1569.887 , -1569.887 , -1569.887 , -1569.887 , -1569.887 , -608.548 , -608.548 , -608.548 , -608.548 , -608.548 , -301.8836, -301.8836, -301.8836, -301.8836, -301.8836, -147.2575, -147.2575, -147.2575, -147.2575, -147.2575, -76.6394, -76.6394, -76.6394, -76.6394, -76.6394, -65.2662, -65.2662, -65.2662, -65.2662, -65.2662, -43.9576, -43.9576, -43.9576, -43.9576, -43.9576, -15.716 , -15.716 , -15.716 , -15.716 , -15.716 , -3.9682, -3.9682, -3.9682, -3.9682, -3.9682, 6.8698, 6.8698, 6.8698, 6.8698, 6.8698, 102.6475, 102.6475, 102.6475, 102.6475, 102.6475, 141.3134, 141.3134, 141.3134, 141.3134, 141.3134, 338.789 , 338.789 , 338.789 , 338.789 , 338.789 , 581.4251, 581.4251, 581.4251, 581.4251, 581.4251]), array([-1.6174]), array([-2814.585 , -2814.585 , -2814.585 , -499.8482, -499.8482, -499.8482, -243.8381, -243.8381, -243.8381, -73.1361, -73.1361, -73.1361, -26.8334, -26.8334, -26.8334, 47.2776, 47.2776, 47.2776, 118.8685, 118.8685, 118.8685, 282.8886, 282.8886, 282.8886, 1573.4716, 1573.4716, 1573.4716]), array([-996.2731, -996.2731, -996.2731, -322.1318, -322.1318, -322.1318, -100.4265, -100.4265, -100.4265, -76.5728, -76.5728, -76.5728, -45.6094, -45.6094, -45.6094, 2.4636, 2.4636, 2.4636, 62.7965, 62.7965, 62.7965, 84.6508, 84.6508, 84.6508, 335.0523, 335.0523, 335.0523]), array([-460.3157, -460.3157, -460.3157, -460.3157, -119.9147, -119.9147, -119.9147, -119.9147, -85.1402, -85.1402, -85.1402, -85.1402, -61.7202, -61.7202, -61.7202, -61.7202, -26.8179, -26.8179, -26.8179, -26.8179, -16.8386, -16.8386, -16.8386, -16.8386, -9.3026, -9.3026, -9.3026, -9.3026, -2.0697, -2.0697, -2.0697, -2.0697, 5.4638, 5.4638, 5.4638, 5.4638, 86.7126, 86.7126, 86.7126, 86.7126]), array([-169.424 , -169.424 , -169.424 , -169.424 , -169.424 , -119.268 , -119.268 , -119.268 , -119.268 , -119.268 , -60.2375, -60.2375, -60.2375, -60.2375, -60.2375, -39.1997, -39.1997, -39.1997, -39.1997, -39.1997, -25.6177, -25.6177, -25.6177, -25.6177, -25.6177, -23.1194, -23.1194, -23.1194, -23.1194, -23.1194, -16.9773, -16.9773, -16.9773, -16.9773, -16.9773, -9.8082, -9.8082, -9.8082, -9.8082, -9.8082, -7.7409, -7.7409, -7.7409, -7.7409, -7.7409, -3.5342, -3.5342, -3.5342, -3.5342, -3.5342, -2.0755, -2.0755, -2.0755, -2.0755, -2.0755])] +Repacking and symmetry blocking ERI +Finished repack 323.543 +Starting SCF Iterations +Traceback (most recent call last): + File "hf.py", line 612, in + F = build_fock_blocky_sym(H, D, repacked_bigERI, repacked_bigERI_swapped, nbfxns) + File "hf.py", line 157, in build_fock_blocky_sym + ji = np.einsum('pr,r->p', repacked_bigERI[b], oned_d_s) + File "<__array_function__ internals>", line 5, in einsum + File "/home/vulcan/nlk36701/.conda/envs/helpme/lib/python3.8/site-packages/numpy/core/einsumfunc.py", line 1350, in einsum + return c_einsum(*operands, **kwargs) +ValueError: operands could not be broadcast together with remapped shapes [original->remapped]: (16,1260)->(16,1260) (4900,)->(4900) diff --git a/rhf/tz_benzene b/rhf/tz_benzene new file mode 100644 index 0000000..8783eb9 --- /dev/null +++ b/rhf/tz_benzene @@ -0,0 +1,19560 @@ +do the thing + => Loading Basis Set <= + + Name: CC-PVTZ + Role: ORBITAL + Keyword: BASIS + atoms 1-6 entry C line 186 file /home/vulcan/nlk36701/.conda/envs/helpme/share/psi4/basis/cc-pvtz.gbs + atoms 7-12 entry H line 23 file /home/vulcan/nlk36701/.conda/envs/helpme/share/psi4/basis/cc-pvtz.gbs + +MolSym Molecule: + C 2.64096559 0.00000000 0.00000000 + C 1.32048279 2.28714329 0.00000000 + C -1.32048279 2.28714329 0.00000000 + C -2.64096559 -0.00000000 0.00000000 + C -1.32048279 -2.28714329 0.00000000 + C 1.32048279 -2.28714329 0.00000000 + H 4.68777554 0.00000000 0.00000000 + H 2.34388777 4.05973271 0.00000000 + H -2.34388777 4.05973271 0.00000000 + H -4.68777554 0.00000000 0.00000000 + H -2.34388777 -4.05973271 0.00000000 + H 2.34388777 -4.05973271 0.00000000 + +[ 2.64097, 4.04281e-17, 0 ] +[ 1.32048, 2.28714, 0 ] +[ -1.32048, 2.28714, 0 ] +[ -2.64097, -4.04281e-17, 0 ] +[ -1.32048, -2.28714, 0 ] +[ 1.32048, -2.28714, 0 ] +[ 4.68778, 7.17609e-17, 0 ] +[ 2.34389, 4.05973, 0 ] +[ -2.34389, 4.05973, 0 ] +[ -4.68778, -7.17609e-17, 0 ] +[ -2.34389, -4.05973, 0 ] +[ 2.34389, -4.05973, 0 ] +0 +0 +0 +0 +1 +1 +1 +2 +2 +3 +0 +0 +0 +0 +1 +1 +1 +2 +2 +3 +0 +0 +0 +0 +1 +1 +1 +2 +2 +3 +0 +0 +0 +0 +1 +1 +1 +2 +2 +3 +0 +0 +0 +0 +1 +1 +1 +2 +2 +3 +0 +0 +0 +0 +1 +1 +1 +2 +2 +3 +0 +0 +0 +1 +1 +2 +0 +0 +0 +1 +1 +2 +0 +0 +0 +1 +1 +2 +0 +0 +0 +1 +1 +2 +0 +0 +0 +1 +1 +2 +0 +0 +0 +1 +1 +2 +the outers [[0, 0, 0, 0, 1, 1, 1, 2, 2, 3], [0, 0, 0, 0, 1, 1, 1, 2, 2, 3], [0, 0, 0, 0, 1, 1, 1, 2, 2, 3], [0, 0, 0, 0, 1, 1, 1, 2, 2, 3], [0, 0, 0, 0, 1, 1, 1, 2, 2, 3], [0, 0, 0, 0, 1, 1, 1, 2, 2, 3], [0, 0, 0, 1, 1, 2], [0, 0, 0, 1, 1, 2], [0, 0, 0, 1, 1, 2], [0, 0, 0, 1, 1, 2], [0, 0, 0, 1, 1, 2], [0, 0, 0, 1, 1, 2]] +Inside psi4_order +[30, 30, 30, 30, 30, 30, 14, 14, 14, 14, 14, 14] +[[0, 0, 0, 0, 1, 1, 1, 2, 2, 3], [0, 0, 0, 0, 1, 1, 1, 2, 2, 3], [0, 0, 0, 0, 1, 1, 1, 2, 2, 3], [0, 0, 0, 0, 1, 1, 1, 2, 2, 3], [0, 0, 0, 0, 1, 1, 1, 2, 2, 3], [0, 0, 0, 0, 1, 1, 1, 2, 2, 3], [0, 0, 0, 1, 1, 2], [0, 0, 0, 1, 1, 2], [0, 0, 0, 1, 1, 2], [0, 0, 0, 1, 1, 2], [0, 0, 0, 1, 1, 2], [0, 0, 0, 1, 1, 2]] +l 0 +no change +l 0 +no change +l 0 +no change +l 0 +no change +l 1 +l 1 +l 1 +l 2 +l 2 +l 3 +l 0 +no change +l 0 +no change +l 0 +no change +l 0 +no change +l 1 +l 1 +l 1 +l 2 +l 2 +l 3 +l 0 +no change +l 0 +no change +l 0 +no change +l 0 +no change +l 1 +l 1 +l 1 +l 2 +l 2 +l 3 +l 0 +no change +l 0 +no change +l 0 +no change +l 0 +no change +l 1 +l 1 +l 1 +l 2 +l 2 +l 3 +l 0 +no change +l 0 +no change +l 0 +no change +l 0 +no change +l 1 +l 1 +l 1 +l 2 +l 2 +l 3 +l 0 +no change +l 0 +no change +l 0 +no change +l 0 +no change +l 1 +l 1 +l 1 +l 2 +l 2 +l 3 +l 0 +no change +l 0 +no change +l 0 +no change +l 1 +l 1 +l 2 +l 0 +no change +l 0 +no change +l 0 +no change +l 1 +l 1 +l 2 +l 0 +no change +l 0 +no change +l 0 +no change +l 1 +l 1 +l 2 +l 0 +no change +l 0 +no change +l 0 +no change +l 1 +l 1 +l 2 +l 0 +no change +l 0 +no change +l 0 +no change +l 1 +l 1 +l 2 +l 0 +no change +l 0 +no change +l 0 +no change +l 1 +l 1 +l 2 +pp [0] +pp [1] +pp [2] +pp [3] +pp [5, 6, 4] +pp [8, 9, 7] +pp [11, 12, 10] +pp [15, 16, 14, 17, 13] +pp [20, 21, 19, 22, 18] +pp [26, 27, 25, 28, 24, 29, 23] +pp [30] +pp [31] +pp [32] +pp [33] +pp [35, 36, 34] +pp [38, 39, 37] +pp [41, 42, 40] +pp [45, 46, 44, 47, 43] +pp [50, 51, 49, 52, 48] +pp [56, 57, 55, 58, 54, 59, 53] +pp [60] +pp [61] +pp [62] +pp [63] +pp [65, 66, 64] +pp [68, 69, 67] +pp [71, 72, 70] +pp [75, 76, 74, 77, 73] +pp [80, 81, 79, 82, 78] +pp [86, 87, 85, 88, 84, 89, 83] +pp [90] +pp [91] +pp [92] +pp [93] +pp [95, 96, 94] +pp [98, 99, 97] +pp [101, 102, 100] +pp [105, 106, 104, 107, 103] +pp [110, 111, 109, 112, 108] +pp [116, 117, 115, 118, 114, 119, 113] +pp [120] +pp [121] +pp [122] +pp [123] +pp [125, 126, 124] +pp [128, 129, 127] +pp [131, 132, 130] +pp [135, 136, 134, 137, 133] +pp [140, 141, 139, 142, 138] +pp [146, 147, 145, 148, 144, 149, 143] +pp [150] +pp [151] +pp [152] +pp [153] +pp [155, 156, 154] +pp [158, 159, 157] +pp [161, 162, 160] +pp [165, 166, 164, 167, 163] +pp [170, 171, 169, 172, 168] +pp [176, 177, 175, 178, 174, 179, 173] +pp [180] +pp [181] +pp [182] +pp [184, 185, 183] +pp [187, 188, 186] +pp [191, 192, 190, 193, 189] +pp [194] +pp [195] +pp [196] +pp [198, 199, 197] +pp [201, 202, 200] +pp [205, 206, 204, 207, 203] +pp [208] +pp [209] +pp [210] +pp [212, 213, 211] +pp [215, 216, 214] +pp [219, 220, 218, 221, 217] +pp [222] +pp [223] +pp [224] +pp [226, 227, 225] +pp [229, 230, 228] +pp [233, 234, 232, 235, 231] +pp [236] +pp [237] +pp [238] +pp [240, 241, 239] +pp [243, 244, 242] +pp [247, 248, 246, 249, 245] +pp [250] +pp [251] +pp [252] +pp [254, 255, 253] +pp [257, 258, 256] +pp [261, 262, 260, 263, 259] +This is the PP +[0, 1, 2, 3, 5, 6, 4, 8, 9, 7, 11, 12, 10, 15, 16, 14, 17, 13, 20, 21, 19, 22, 18, 26, 27, 25, 28, 24, 29, 23, 30, 31, 32, 33, 35, 36, 34, 38, 39, 37, 41, 42, 40, 45, 46, 44, 47, 43, 50, 51, 49, 52, 48, 56, 57, 55, 58, 54, 59, 53, 60, 61, 62, 63, 65, 66, 64, 68, 69, 67, 71, 72, 70, 75, 76, 74, 77, 73, 80, 81, 79, 82, 78, 86, 87, 85, 88, 84, 89, 83, 90, 91, 92, 93, 95, 96, 94, 98, 99, 97, 101, 102, 100, 105, 106, 104, 107, 103, 110, 111, 109, 112, 108, 116, 117, 115, 118, 114, 119, 113, 120, 121, 122, 123, 125, 126, 124, 128, 129, 127, 131, 132, 130, 135, 136, 134, 137, 133, 140, 141, 139, 142, 138, 146, 147, 145, 148, 144, 149, 143, 150, 151, 152, 153, 155, 156, 154, 158, 159, 157, 161, 162, 160, 165, 166, 164, 167, 163, 170, 171, 169, 172, 168, 176, 177, 175, 178, 174, 179, 173, 180, 181, 182, 184, 185, 183, 187, 188, 186, 191, 192, 190, 193, 189, 194, 195, 196, 198, 199, 197, 201, 202, 200, 205, 206, 204, 207, 203, 208, 209, 210, 212, 213, 211, 215, 216, 214, 219, 220, 218, 221, 217, 222, 223, 224, 226, 227, 225, 229, 230, 228, 233, 234, 232, 235, 231, 236, 237, 238, 240, 241, 239, 243, 244, 242, 247, 248, 246, 249, 245, 250, 251, 252, 254, 255, 253, 257, 258, 256, 261, 262, 260, 263, 259] +did we reorder? +Generating symmetry operations in RSH basis +[ +Symbol: E: [[ 1.00000 0.00000 0.00000],[ 0.00000 1.00000 0.00000],[ 0.00000 0.00000 1.00000]], +Symbol: sigma_h: [[ 1.00000 0.00000 0.00000],[ 0.00000 1.00000 0.00000],[ 0.00000 0.00000 -1.00000]], +Symbol: i: [[-1.00000 -0.00000 -0.00000],[-0.00000 -1.00000 -0.00000],[-0.00000 -0.00000 -1.00000]], +Symbol: C_6^1: [[ 0.50000 -0.86603 0.00000],[ 0.86603 0.50000 0.00000],[ 0.00000 0.00000 1.00000]], +Symbol: C_3^1: [[-0.50000 -0.86603 0.00000],[ 0.86603 -0.50000 0.00000],[ 0.00000 0.00000 1.00000]], +Symbol: C_2^1: [[-1.00000 -0.00000 0.00000],[ 0.00000 -1.00000 0.00000],[ 0.00000 0.00000 1.00000]], +Symbol: C_3^2: [[-0.50000 0.86603 0.00000],[-0.86603 -0.50000 0.00000],[ 0.00000 0.00000 1.00000]], +Symbol: C_6^5: [[ 0.50000 0.86603 0.00000],[-0.86603 0.50000 0.00000],[ 0.00000 0.00000 1.00000]], +Symbol: C_2'(1): [[ 1.00000 0.00000 0.00000],[ 0.00000 -1.00000 -0.00000],[ 0.00000 0.00000 -1.00000]], +Symbol: C_2'(2): [[-0.50000 0.86603 0.00000],[ 0.86603 0.50000 -0.00000],[-0.00000 0.00000 -1.00000]], +Symbol: C_2'(3): [[-0.50000 -0.86603 0.00000],[-0.86603 0.50000 0.00000],[-0.00000 -0.00000 -1.00000]], +Symbol: C_2''(1): [[ 0.50000 0.86603 0.00000],[ 0.86603 -0.50000 -0.00000],[-0.00000 0.00000 -1.00000]], +Symbol: C_2''(2): [[-1.00000 0.00000 0.00000],[ 0.00000 1.00000 -0.00000],[-0.00000 0.00000 -1.00000]], +Symbol: C_2''(3): [[ 0.50000 -0.86603 0.00000],[-0.86603 -0.50000 0.00000],[-0.00000 -0.00000 -1.00000]], +Symbol: S_6^1: [[ 0.50000 -0.86603 0.00000],[ 0.86603 0.50000 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In the future this will be interpreted as an array index, `arr[np.array(seq)]`, which will result either in an error or a different result. + Rsh[r][[x for x in range(0, 2*r + 1)]] = Rsh[r][[beeb]] +[[1. 0. 0. 0. 0. 0. 0.] + [0. 1. 0. 0. 0. 0. 0.] + [0. 0. 1. 0. 0. 0. 0.] + [0. 0. 0. 1. 0. 0. 0.] + [0. 0. 0. 0. 1. 0. 0.] + [0. 0. 0. 0. 0. 1. 0.] + [0. 0. 0. 0. 0. 0. 1.]] +r 3 +[[1. 0. 0. 0. 0. 0. 0.] + [0. 1. 0. 0. 0. 0. 0.] + [0. 0. 1. 0. 0. 0. 0.] + [0. 0. 0. 1. 0. 0. 0.] + [0. 0. 0. 0. 1. 0. 0.] + [0. 0. 0. 0. 0. 1. 0.] + [0. 0. 0. 0. 0. 0. 1.]] +this is beeb [3, 4, 2, 5, 1, 6, 0] +l m1 m2 2 -2 -2 +rot +[[ 1. 0. 0.] + [ 0. -1. 0.] + [ 0. 0. 1.]] +[[ 1. 0. 0.] + [ 0. -1. 0.] + [ 0. 0. 1.]] +cond 2 p 1.0 +rot +[[ 1. 0. 0.] + [ 0. -1. 0.] + [ 0. 0. 1.]] +[[ 1. 0. 0.] + [ 0. -1. 0.] + [ 0. 0. 1.]] +cond 2 p 1.0 +cond 5 v 2.0 +u v w 0.0 1.0 -0.0 +l m1 m2 2 -2 -1 +cond 3 p 0.0 +cond 3 p 0.0 +cond 5 v 0.0 +u v w 0.0 0.0 -0.0 +l m1 m2 2 -2 0 +cond 3 p 0.0 +cond 3 p 0.0 +cond 5 v 0.0 +u v w 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0. ... 0. 0. 0. ] + ... + [ 0. 0. 0. ... 0. 0. 0. ] + [ 0. 0. 0. ... 0. 0. 0. ] + [ 0. 0. 0. ... 0.3536 0. -0. ]] +[[ 0. 0. 0. ... 0. 0. 0. ] + [ 0. 0. 0. ... 0. 0. 0. ] + [ 0. 0. 0. ... 0. 0. 0. ] + ... + [ 0. 0. 0. ... -0.25 0. 0. ] + [ 0. 0. 0. ... -0.433 -0. 0. ] + [ 0. 0. 0. ... -0.25 -0. 0. ]] +[[ 0. 0. 0. ... 0. 0. 0. ] + [ 0.5774 0. 0. ... 0. 0. 0. ] + [ 0. 0. 0. ... 0. 0. 0. ] + ... + [ 0. 0. 0. ... 0. 0. -0. ] + [ 0. 0. 0. ... -0. 0.25 0.433 ] + [ 0. 0. 0. ... -0. 0.1443 0.25 ]] +[[ 0. 0. 0. ... 0. 0. 0. ] + [ 0. 0. 0. ... 0. 0. 0. ] + [ 0. 0. 0. ... 0. 0. 0. ] + [ 0. 0. 0. ... 0.2041 -0. -0. ]] +[[ 0. 0. 0. ... 0. 0. 0. ] + [ 0. 0. 0. ... 0. 0. 0. ] + [ 0. 0. 0. ... 0. 0. 0. ] + ... + [ 0. 0. 0. ... 0. 0. 0. ] + [ 0. 0. 0. ... 0. 0. 0. ] + [ 0. 0. 0. ... -0.3536 -0. 0. ]] +[[ 0.4082 0. 0. ... 0. 0. 0. ] + [ 0. 0.4082 0. ... 0. 0. 0. ] + [ 0. 0. 0.4082 ... 0. 0. 0. ] + ... + [ 0. 0. 0. ... 0. 0. 0. ] + [ 0. 0. 0. ... 0. 0. -0. ] + [ 0. 0. 0. ... -0. 0.2041 0.3536]] +[[ 0. 0. 0. ... 0. 0. 0. ] + [ 0. 0. 0. ... 0. 0. 0. ] + [ 0. 0. 0. ... 0. 0. 0. ] + ... + [ 0. 0. 0. ... 0. 0. 0. ] + [ 0. 0. 0. ... 0. 0. 0. ] + [ 0. 0. 0. ... 0. -0.3536 0.2041]] +[[ 0.5774 0. 0. ... 0. 0. 0. ] + [ 0. 0. 0. ... 0. 0. 0. ] + [ 0. 0.5774 0. ... 0. 0. 0. ] + ... + [ 0. 0. 0. ... 0. 0. -0. ] + [ 0. 0. 0. ... 0. -0.1443 -0.25 ] + [ 0. 0. 0. ... -0. 0.25 0.433 ]] +[[ 0. 0. 0. ... 0. 0. 0. ] + [ 0. 0. 0. ... 0. 0. 0. ] + [ 0. 0. 0. ... 0. 0. 0. ] + ... + [ 0. 0. 0. ... -0.1443 0. 0. ] + [ 0. 0. 0. ... 0.25 0. -0. ] + [ 0. 0. 0. ... -0.433 -0. 0. ]] +looping over irreps +looping over irreps +looping over irreps +Initial Orbital GWH Guess +[array([-329.9708, -151.291 , -62.1006, -42.176 , -33.1791, -28.9275, -20.5805, -15.4945, -9.8269, -3.017 , -0.8583, 4.0234, 5.3603, 6.7578, 12.6767, 17.3184, 28.2289, 46.3314, 80.6434, 132.9044]), array([-23.4681, -13.2133, -9.3402, -3.0744, -2.6621, -1.4424, -0.7453, -0.015 , 0.2322, 0.8923]), array([-42.4286, -18.3947, -1.9513, 10.5682]), array([-30.175 , -17.2836, -11.4271, -5.7522, -2.9064, -1.4614, -0.456 , -0.3331, 0.3534, 2.4329]), array([-61.1767, -61.1767, -36.4788, -36.4788, -21.1177, -21.1177, -15.574 , -15.574 , -12.8187, -12.8187, -10.0821, -10.0821, -5.6756, -5.6756, -3.6647, -3.6647, -0.6502, -0.6502, 0.1283, 0.1283, 2.7133, 2.7133, 4.1073, 4.1073, 6.4862, 6.4862, 11.9429, 11.9429]), array([-95.0669, -95.0669, -58.7072, -58.7072, -46.7723, -46.7723, -37.0392, -37.0392, -29.0376, -29.0376, -24.7992, -24.7992, -22.1913, -22.1913, -17.4376, -17.4376, -13.5335, -13.5335, -12.4154, -12.4154, -10.0069, -10.0069, -7.2244, -7.2244, -5.5204, -5.5204, -3.5313, -3.5313, -2.4127, -2.4127, -1.0897, -1.0897, -0.4696, -0.4696, -0.2558, -0.2558, 0.3089, 0.3089, 1.0411, 1.0411, 1.5627, 1.5627, 2.2241, 2.2241, 3.4307, 3.4307, 4.0072, 4.0072, 5.1759, 5.1759, 6.1489, 6.1489, 8.7064, 8.7064, 10.2273, 10.2273, 11.7868, 11.7868, 18.6755, 18.6755]), array([-11.54 , -5.648 , -1.6474, -0.4114]), array([-133.7564, -52.4139, -23.2042, -15.0066, -12.2537, -3.9087, 2.1333, 4.1147, 27.7564, 51.9442]), array([-60.3534, -39.0806, -23.8291, -20.3084, -14.6387, -10.7748, -8.677 , -6.483 , -3.8934, -2.338 , -1.0279, -0.5996, -0.4291, 0.0695, 0.5998, 1.4508, 2.5071, 3.0882, 4.8399, 7.0864]), array([-73.9853, -37.2372, -23.741 , -15.3309, -10.8921, -2.6917, 3.5825, 6.6 , 7.4517, 22.6474]), array([-151.2937, -151.2937, -67.4081, -67.4081, -43.4761, -43.4761, -40.7309, -40.7309, -32.4568, -32.4568, -27.2615, -27.2615, -25.2262, -25.2262, -20.9686, -20.9686, -14.5803, -14.5803, -12.0471, -12.0471, -9.9921, -9.9921, -8.7698, -8.7698, -3.8925, -3.8925, -3.6953, -3.6953, -2.5236, -2.5236, -0.829 , -0.829 , 0.11 , 0.11 , 0.8258, 0.8258, 2.3168, 2.3168, 2.6278, 2.6278, 2.9173, 2.9173, 4.0816, 4.0816, 5.7245, 5.7245, 7.3074, 7.3074, 9.0101, 9.0101, 11.1442, 11.1442, 13.8995, 13.8995, 14.5982, 14.5982, 19.1329, 19.1329, 22.507 , 22.507 ]), array([-48.1316, -48.1316, -29.1095, -29.1095, -20.5446, -20.5446, -15.5238, -15.5238, -11.3983, -11.3983, -7.1672, -7.1672, -3.674 , -3.674 , -1.5423, -1.5423, -0.9225, -0.9225, -0.8659, -0.8659, 0.7579, 0.7579, 1.7356, 1.7356, 2.9646, 2.9646, 9.104 , 9.104 ])] +Repacking and symmetry blocking ERI +Finished repack 85.695 +Starting SCF Iterations +Iter 0 SCF energy -108.99890440198794 took 0.218 seconds +Iter 1 SCF energy -223.62483313364766 took 0.169 seconds +Iter 2 SCF energy -226.8365519711101 took 0.169 seconds +Iter 3 SCF energy -229.32246868982457 took 0.169 seconds +Iter 4 SCF energy -230.1749185079388 took 0.168 seconds +Iter 5 SCF energy -230.5991486312746 took 0.169 seconds +Iter 6 SCF energy -230.72667722724702 took 0.169 seconds +Iter 7 SCF energy -230.76482174067183 took 0.169 seconds +Iter 8 SCF energy -230.77501406428252 took 0.169 seconds +Iter 9 SCF energy -230.7777741612519 took 0.169 seconds +Iter 10 SCF energy -230.7785058382459 took 0.168 seconds +Iter 11 SCF energy -230.7787011808809 took 0.168 seconds +Iter 12 SCF energy -230.77875309711607 took 0.169 seconds +Iter 13 SCF energy -230.77876692591605 took 0.169 seconds +Iter 14 SCF energy -230.77877060536292 took 0.169 seconds +Iter 15 SCF energy -230.77877158496864 took 0.169 seconds +Iter 16 SCF energy -230.77877184570082 took 0.169 seconds +Iter 17 SCF energy -230.77877191510902 took 0.168 seconds +Iter 18 SCF energy -230.77877193358404 took 0.168 seconds +Iter 19 SCF energy -230.77877193850247 took 0.169 seconds +Final RHF energy -230.77877193850247 which took 3.423 seconds +-230.77877193850247 + +Scratch directory: /tmp/ + +*** tstart() called on n093 +*** at Tue Feb 6 12:08:23 2024 + + => Loading Basis Set <= + + Name: CC-PVTZ + Role: ORBITAL + Keyword: BASIS + atoms 1-6 entry C line 186 file /home/vulcan/nlk36701/.conda/envs/helpme/share/psi4/basis/cc-pvtz.gbs + atoms 7-12 entry H line 23 file /home/vulcan/nlk36701/.conda/envs/helpme/share/psi4/basis/cc-pvtz.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + RHF Reference + 1 Threads, 500 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: d2h + Full point group: D2h + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + C 2.640965590000 0.000000000000 0.000000000000 12.000000000000 + C 1.320482790000 2.287143290000 0.000000000000 12.000000000000 + C -1.320482790000 2.287143290000 0.000000000000 12.000000000000 + C -2.640965590000 -0.000000000000 0.000000000000 12.000000000000 + C -1.320482790000 -2.287143290000 0.000000000000 12.000000000000 + C 1.320482790000 -2.287143290000 0.000000000000 12.000000000000 + H 4.687775540000 0.000000000000 0.000000000000 1.007825032230 + H 2.343887770000 4.059732710000 0.000000000000 1.007825032230 + H -2.343887770000 4.059732710000 0.000000000000 1.007825032230 + H -4.687775540000 -0.000000000000 0.000000000000 1.007825032230 + H -2.343887770000 -4.059732710000 0.000000000000 1.007825032230 + H 2.343887770000 -4.059732710000 0.000000000000 1.007825032230 + + Running in d2h symmetry. + + Rotational constants: A = 0.18959 B = 0.18959 C = 0.09479 [cm^-1] + Rotational constants: A = 5683.67359 B = 5683.67358 C = 2841.83679 [MHz] + Nuclear repulsion = 203.182562716734822 + + Charge = 0 + Multiplicity = 1 + Electrons = 42 + Nalpha = 21 + Nbeta = 21 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is CORE. + Energy threshold = 1.00e-10 + Density threshold = 1.00e-06 + Integral threshold = 1.00e-12 + + ==> Primary Basis <== + + Basis Set: CC-PVTZ + Blend: CC-PVTZ + Number of shells: 96 + Number of basis function: 264 + Number of Cartesian functions: 300 + Spherical Harmonics?: true + Max angular momentum: 3 + + ==> Integral Setup <== + + Using integral reordering PK algorithm. + Sizing the integral batches needed. + Building batch lookup table. + Calculation information: + Number of atoms: 12 + Number of AO shells: 96 + Number of primitives: 204 + Number of atomic orbitals: 300 + Number of basis functions: 264 + + Integral cutoff 1.00e-12 + Number of threads: 1 + + Batch 1 pq = [ 0, 9405] index = [ 0,44231715] size = 44231715 + Batch 2 pq = [ 9405, 13301] index = [ 44231715,88464951] size = 44233236 + Batch 3 pq = [ 13301, 16290] index = [ 88464951,132690195] size = 44225244 + Batch 4 pq = [ 16290, 18810] index = [ 132690195,176917455] size = 44227260 + Batch 5 pq = [ 18810, 21030] index = [ 176917455,221140965] size = 44223510 + Batch 6 pq = [ 21030, 23037] index = [ 221140965,265363203] size = 44222238 + Batch 7 pq = [ 23037, 24883] index = [ 265363203,309594286] size = 44231083 + Batch 8 pq = [ 24883, 26601] index = [ 309594286,353819901] size = 44225615 + Batch 9 pq = [ 26601, 28214] index = [ 353819901,398029005] size = 44209104 + Batch 10 pq = [ 28214, 29740] index = [ 398029005,442248670] size = 44219665 + Batch 11 pq = [ 29740, 31191] index = [ 442248670,486454836] size = 44206166 + Batch 12 pq = [ 31191, 32578] index = [ 486454836,530679331] size = 44224495 + Batch 13 pq = [ 32578, 33908] index = [ 530679331,574893186] size = 44213855 + Batch 14 pq = [ 33908, 34980] index = [ 574893186,611817690] size = 36924504 + Task number: 56 + Buffer size: 11059200 + Buffer per thread: 2 + We computed 19592858 shell quartets total. + Whereas there are 10841496 unique shell quartets. + 80.72 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 375 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 1 + + Minimum eigenvalue in the overlap matrix is 6.4103823654E-05. + Reciprocal condition number of the overlap matrix is 8.4288798701E-06. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Core (One-Electron) Hamiltonian. + + ------------------------------------------------------- + Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc + ------------------------------------------------------- + Ag 50 50 5 5 5 0 + B1g 40 40 3 3 3 0 + B2g 24 24 1 1 1 0 + B3g 18 18 1 1 1 0 + Au 18 18 1 1 1 0 + B1u 24 24 1 1 1 0 + B2u 40 40 4 4 4 0 + B3u 50 50 5 5 5 0 + ------------------------------------------------------- + Total 264 264 21 21 21 0 + ------------------------------------------------------- + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + Occupation by irrep: + Ag B1g B2g B3g Au B1u B2u B3u + DOCC [ 7, 4, 0, 0, 0, 0, 4, 6 ] + + @RHF iter 1: -183.42820045987423 -1.83428e+02 9.29231e-02 DIIS + Occupation by irrep: + Ag B1g B2g B3g Au B1u B2u B3u + DOCC [ 6, 2, 1, 1, 1, 1, 4, 5 ] + + @RHF iter 2: -183.38422649308154 4.39740e-02 5.20693e-02 DIIS + Occupation by irrep: + Ag B1g B2g B3g Au B1u B2u B3u + DOCC [ 6, 3, 1, 1, 0, 1, 4, 5 ] + + @RHF iter 3: -222.42782880271577 -3.90436e+01 3.68428e-02 DIIS + @RHF iter 4: -229.70358300530648 -7.27575e+00 1.29069e-02 DIIS + @RHF iter 5: -230.63342272595952 -9.29840e-01 4.79948e-03 DIIS + @RHF iter 6: -230.76996290432265 -1.36540e-01 1.17112e-03 DIIS + @RHF iter 7: -230.77820366382909 -8.24076e-03 3.19388e-04 DIIS + @RHF iter 8: -230.77874598687450 -5.42323e-04 4.86812e-05 DIIS + @RHF iter 9: -230.77877094823441 -2.49614e-05 8.86456e-06 DIIS + @RHF iter 10: -230.77877190134399 -9.53110e-07 1.82732e-06 DIIS + @RHF iter 11: -230.77877193800629 -3.66623e-08 4.71839e-07 DIIS + @RHF iter 12: -230.77877194013521 -2.12893e-09 8.42835e-08 DIIS + @RHF iter 13: -230.77877194023148 -9.62643e-11 1.66959e-08 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + Orbital Energies [Eh] + --------------------- + + Doubly Occupied: + + 1Ag -11.235496 1B3u -11.234932 1B2u -11.234932 + 2Ag -11.233713 1B1g -11.233713 2B3u -11.233116 + 3Ag -1.145955 3B3u -1.011533 2B2u -1.011533 + 4Ag -0.821558 2B1g -0.821558 5Ag -0.706442 + 4B3u -0.643094 3B2u -0.615684 5B3u -0.585668 + 4B2u -0.585668 1B1u -0.499283 6Ag -0.493060 + 3B1g -0.493059 1B3g -0.334622 1B2g -0.334622 + + Virtual: + + 1Au 0.127648 2B1u 0.127648 7Ag 0.146037 + 6B3u 0.169950 5B2u 0.169950 8Ag 0.201294 + 4B1g 0.201294 7B3u 0.221712 2B2g 0.329042 + 5B1g 0.359270 9Ag 0.359270 6B2u 0.394441 + 10Ag 0.418151 8B3u 0.418232 7B2u 0.418232 + 3B1u 0.432226 3B2g 0.475034 2B3g 0.475034 + 11Ag 0.508282 9B3u 0.522305 8B2u 0.522305 + 10B3u 0.552256 4B1u 0.573509 2Au 0.573509 + 6B1g 0.588010 12Ag 0.588010 11B3u 0.595100 + 9B2u 0.595100 5B1u 0.624491 13Ag 0.641632 + 7B1g 0.641632 8B1g 0.641751 14Ag 0.642398 + 4B2g 0.667238 12B3u 0.701303 15Ag 0.725470 + 9B1g 0.725470 10B2u 0.748352 13B3u 0.748352 + 3B3g 0.842660 5B2g 0.859222 4B3g 0.859222 + 14B3u 0.904305 11B2u 0.904305 10B1g 0.948280 + 6B1u 0.956673 3Au 0.956673 15B3u 0.995268 + 16Ag 1.006114 17Ag 1.030327 11B1g 1.030327 + 12B2u 1.084580 7B1u 1.122068 16B3u 1.131236 + 6B2g 1.211557 8B1u 1.217288 4Au 1.217288 + 12B1g 1.228450 18Ag 1.228450 7B2g 1.292833 + 5B3g 1.292833 13B2u 1.311547 17B3u 1.311547 + 19Ag 1.312588 18B3u 1.379006 14B2u 1.379006 + 15B2u 1.479881 13B1g 1.490835 19B3u 1.504851 + 16B2u 1.504851 6B3g 1.507817 8B2g 1.507817 + 20Ag 1.510887 14B1g 1.510887 9B1u 1.590291 + 5Au 1.590291 21Ag 1.606835 15B1g 1.606835 + 20B3u 1.618773 21B3u 1.624534 17B2u 1.624534 + 22Ag 1.727368 16B1g 1.727368 23Ag 1.737111 + 9B2g 1.767366 6Au 1.808378 22B3u 1.890134 + 17B1g 2.086934 18B1g 2.185176 24Ag 2.185176 + 23B3u 2.219758 24B3u 2.291281 18B2u 2.291281 + 10B1u 2.333248 25Ag 2.364851 10B2g 2.443557 + 7B3g 2.443557 19B2u 2.464392 25B3u 2.469484 + 20B2u 2.469484 11B1u 2.536212 7Au 2.536212 + 8B3g 2.603349 26Ag 2.663787 19B1g 2.739796 + 27Ag 2.739796 26B3u 2.775113 21B2u 2.775114 + 12B1u 2.794675 11B2g 2.840322 28Ag 2.903314 + 20B1g 2.903314 22B2u 2.931523 8Au 2.950128 + 13B1u 2.950128 14B1u 2.992780 12B2g 3.002817 + 9B3g 3.002817 27B3u 3.030383 23B2u 3.030383 + 13B2g 3.063153 10B3g 3.063153 29Ag 3.086076 + 28B3u 3.105216 30Ag 3.159426 21B1g 3.159426 + 15B1u 3.225815 14B2g 3.230321 11B3g 3.230321 + 31Ag 3.298164 22B1g 3.298164 24B2u 3.318032 + 29B3u 3.318032 32Ag 3.340735 16B1u 3.375117 + 9Au 3.375117 25B2u 3.378346 30B3u 3.385169 + 26B2u 3.385169 33Ag 3.402214 23B1g 3.402214 + 34Ag 3.425255 17B1u 3.445274 10Au 3.445274 + 31B3u 3.453321 12B3g 3.457988 24B1g 3.503465 + 11Au 3.610998 18B1u 3.610998 15B2g 3.618943 + 12Au 3.658540 32B3u 3.663712 27B2u 3.663712 + 35Ag 3.689328 25B1g 3.689328 33B3u 3.709146 + 28B2u 3.709146 13B3g 3.712564 16B2g 3.712564 + 34B3u 3.768534 26B1g 3.903447 36Ag 3.903447 + 14B3g 3.914881 17B2g 3.917128 37Ag 4.053910 + 13Au 4.060373 15B3g 4.093112 18B2g 4.093112 + 29B2u 4.105578 35B3u 4.105578 19B1u 4.117139 + 30B2u 4.118802 38Ag 4.128363 27B1g 4.128363 + 28B1g 4.128839 20B1u 4.167989 14Au 4.167989 + 36B3u 4.170429 19B2g 4.206804 16B3g 4.206804 + 37B3u 4.322830 31B2u 4.322830 38B3u 4.371870 + 29B1g 4.416714 21B1u 4.423074 15Au 4.423074 + 39Ag 4.459844 30B1g 4.459844 40Ag 4.481018 + 32B2u 4.495884 20B2g 4.506388 31B1g 4.538940 + 41Ag 4.538940 39B3u 4.563412 17B3g 4.661487 + 21B2g 4.661487 22B1u 4.662707 16Au 4.662707 + 33B2u 4.669413 40B3u 4.669413 32B1g 4.681232 + 42Ag 4.681233 43Ag 4.882248 44Ag 4.884294 + 33B1g 4.884294 23B1u 4.996063 22B2g 5.052514 + 34B2u 5.059700 41B3u 5.059700 42B3u 5.101513 + 35B2u 5.101513 23B2g 5.115284 18B3g 5.115284 + 17Au 5.162908 36B2u 5.257095 45Ag 5.317873 + 34B1g 5.361025 43B3u 5.370372 24B1u 5.370912 + 18Au 5.370912 46Ag 5.415373 35B1g 5.415373 + 44B3u 5.527034 37B2u 5.527034 38B2u 5.735500 + 45B3u 5.735500 24B2g 5.806307 36B1g 6.057350 + 47Ag 6.057350 46B3u 6.086938 48Ag 6.263249 + 37B1g 6.263249 38B1g 6.355832 39B2u 6.503594 + 47B3u 6.503594 48B3u 6.847676 39B1g 7.316359 + 49Ag 9.426022 40B2u 12.985746 49B3u 12.985746 + 50Ag 13.519165 40B1g 13.519165 50B3u 16.116813 + + Final Occupation by Irrep: + Ag B1g B2g B3g Au B1u B2u B3u + DOCC [ 6, 3, 1, 1, 0, 1, 4, 5 ] + + @RHF Final Energy: -230.77877194023148 + + => Energetics <= + + Nuclear Repulsion Energy = 203.1825627167348216 + One-Electron Energy = -712.9041843614339768 + Two-Electron Energy = 278.9428497044676760 + Total Energy = -230.7787719402314792 + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + Nuclear Dipole Moment: [e a0] + X: -0.0000 Y: 0.0000 Z: 0.0000 + + Electronic Dipole Moment: [e a0] + X: 0.0000 Y: 0.0000 Z: 0.0000 + + Dipole Moment: [e a0] + X: -0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000 + + Dipole Moment: [D] + X: -0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000 + + +*** tstop() called on n093 at Tue Feb 6 12:11:14 2024 +Module time: + user time = 120.74 seconds = 2.01 minutes + system time = 54.43 seconds = 0.91 minutes + total time = 171 seconds = 2.85 minutes +Total time: + user time = 120.74 seconds = 2.01 minutes + system time = 54.43 seconds = 0.91 minutes + total time = 171 seconds = 2.85 minutes +Difference between us and PSI4: 1.7290062714891974e-09 From 0b0266804812dd06814b57417f981e728cb59a59 Mon Sep 17 00:00:00 2001 From: Nate Kitzmiller Date: Tue, 31 Dec 2024 11:21:21 -0500 Subject: [PATCH 2/4] Cleanup commit before merge --- molsym/salcs/RSH_SALCs.py | 241 - molsym/salcs/RSHoperations.py | 138 - rhf/bdmats.py | 120 - rhf/dpd.py | 141 - rhf/hf.py | 638 -- rhf/input.py | 136 - rhf/nohup.out | 2494 ---- rhf/tz_benzene | 19560 -------------------------------- 8 files changed, 23468 deletions(-) delete mode 100644 molsym/salcs/RSH_SALCs.py delete mode 100644 molsym/salcs/RSHoperations.py delete mode 100644 rhf/bdmats.py delete mode 100644 rhf/dpd.py delete mode 100644 rhf/hf.py delete mode 100644 rhf/input.py delete mode 100644 rhf/nohup.out delete mode 100644 rhf/tz_benzene diff --git a/molsym/salcs/RSH_SALCs.py b/molsym/salcs/RSH_SALCs.py deleted file mode 100644 index 4bce499..0000000 --- a/molsym/salcs/RSH_SALCs.py +++ /dev/null @@ -1,241 +0,0 @@ -import psi4 -import numpy as np -from molsym.salcs.RSHoperations import generateRotations -#from RSHoperations import generateRotations -#import san_diego -from molsym.symtext import symtext, symel_generators -#from molecule import Molecule -from dataclasses import dataclass -#import IrrepMats -import molsym.symtext.irrep_mats as IrrepMats -from numpy import linalg as LA -import molsym - -np.set_printoptions(suppress=True, linewidth=12000, precision=4) - -""" -SALCs for RSH and potentially cartesian BFs. Each atom of -charge Z in the molecule must have the same basis functions. -""" - -#return a list of am associated with each atom -#in the molecule. -def get_basis(molecule, basis): - nbas_vec = [] - molecule_basis = [] - counter = 0 - for x in range(0, molecule.natom()): - atom_basis = [] - for y in range(0, basis.nshell_on_center(x)): - atom_basis.append(basis.shell(y+counter).am) - print(basis.shell(y+counter).am) - counter += basis.nshell_on_center(x) - L = 0 - for l in atom_basis: - L += 2*l + 1 - molecule_basis.append(atom_basis) - nbas_vec.append(L) - return molecule_basis, nbas_vec - - -#count the number of shells between an atom -def obstruct(atom1, atom2, nbas_vec): - if atom1 == atom2: - obstruction = 0 - else: - obstruction = 0 - - A = int(atom1 + 1) - B = int(atom2) - for x in nbas_vec[A:B]: - obstruction += x - return obstruction - -#collect parameterized rsh rotations for each symmetry operation -def rotate_em(maxam, ops): - rsh_rot_per_op = [] - for i, op in enumerate(ops): - rsh_rot_per_op.append(generateRotations(maxam, op.rrep)) - return rsh_rot_per_op - -class SALCblock(): - def __init__(self, irrep) -> None: - # Init with no SALCs - self.irrep = irrep - self.lcao = None - - def append(self, new): - if self.lcao is None: - # If no SALCs in lcao, initialize self.lcao - self.lcao = new - else: - # If lcao initialized, append to self.lcao - self.lcao = np.vstack((self.lcao, new)) - - - def addlcaonew(self, new_salc): - if not is_zeros(new_salc): - check = True - if self.lcao is None: - self.lcao = molsym.symtools.normalize(new_salc[None,:]) - else: - if self.lcao.shape[0] == 1: - rank = 1 - else: - rank = np.linalg.matrix_rank(self.lcao, tol=1e-5) - if np.linalg.matrix_rank(np.vstack((self.lcao, new_salc)),tol = 1e-5) <= rank: - check = False - if check: - S = molsym.symtools.normalize(new_salc) - self.lcao = np.vstack((self.lcao, S)) - @property - def shape(self): - if self.lcao is None: - return (0,0) - else: - return self.lcao.shape - - -def is_zeros(vec): - return np.allclose(vec, np.zeros(vec.shape), atol=1e-6) - -def normalize(B): - return B / LA.norm(B) - -def salc_irreps(ct, nbfxns): - salcs = [] - for i in ct.irreps: - salcs.append(SALCblock(i))#, np.zeros(nbfxns), [])) - return salcs -def psi4_order(nbas_vec, outers): - vec = [] - for out in outers: - for l in out: - print(f"l {l}") - if l == 0: - print("no change") - vec.append([0]) - else: - count = 0 - beeb = [x for x in range(0, l*2 + 1)] - for ind in range(0, l + 1): - squeeb = beeb[ind - count] - beeb = np.delete(beeb, ind - count) - beeb = np.insert(beeb, 2 * l - ind - count, squeeb) - count += 1 - beeb = list(beeb) - vec.append(beeb) - - #vec = np.array([item for sublist in vec for item in sublist]) - vec = [item for sublist in vec for item in sublist] - beeb = [x for x in range(0, sum(nbas_vec))] - total = 0 - PP = [] - for nbas in outers: - for n in nbas: - l = 2 * n + 1 - squeeb = beeb[total:l + total] - psi = vec[total:l + total] - pp = [squeeb[i] for i in psi] - - PP.append(pp) - total += l - doit = True - if doit: - PP = [item for sublist in PP for item in sublist] - else: - PP = [x for x in range(0, sum(nbas_vec))] - return PP -def Project(mole, mool, bset, symtext): - - seas = mole.find_SEAs() - nbfxns = psi4.core.BasisSet.nbf(bset) - outers, nbas_vec = get_basis(mool, bset) - reorder_psi4 = psi4_order(nbas_vec, outers) - maxam = psi4.core.BasisSet.max_am(bset) - g = psi4.core.BasisSet.nshell(bset) - nbf = psi4.core.BasisSet.nbf(bset) - print("Generating symmetry operations in RSH basis") - print(symtext.symels) - rotated = rotate_em(maxam, symtext.symels) - salcs = salc_irreps(symtext.chartable, nbfxns) - basis = 0 - sea_chk = [] - #loop over atom index - for atomidx, atom in enumerate(mole): - for seaidx, sea in enumerate(seas): - if atomidx in sea.subset: - if seaidx in sea_chk: - basis += nbas_vec[atomidx] - else: - sea_chk.append(seaidx) - equivatom = seas[seaidx].subset[0] - bsfxn_counter = 0 - #loop over l value in equivalent atom basis - for k, l in enumerate(outers[equivatom]): - for ml in range(0,2*l + 1): - bsfxn_counter += 1 - #loop over irreps of ctab - #grab rotation slice, 1 x 2*l + 1 shape - #broadcast car * slice - print(f"l ml {l} {ml}") - for ir, irrep in enumerate(symtext.chartable.irreps): - irrmat = getattr(IrrepMats, "irrm_" + str(symtext.pg))[irrep] - #irrmat = Irrmat[irrep] - #print("the irrmat") - #print(irrmat) - dim = np.array(irrmat[0]).shape[0] - salc = np.zeros((dim, dim, nbfxns)) - salc = projection(salc, bset, symtext, irrep, irrmat, rotated, l, ml, equivatom, basis, nbas_vec, sea) - print(f"ir {ir} {salc}") - #print(salc) - #salc = salc[:, :,reorder_psi4] - #print(salc) - chk = False - for i in range(dim): - for j in range(dim): - salcs[ir].addlcaonew(salc[j,i,:]) - #jprint("We might have added a salc") - #jprint(salcs[ir].lcao) - #salcs, chk = addlcaonew(salcs, salc, ir, irrep) - - if chk: - print(f"{irrep} {salc}") - basis += 2* l +1 - - irreps = [] - for s, salc in enumerate(salcs): - if salc.lcao is None: - irreps.append(0) - else: - irreps.append(salc.lcao.shape[0]) - for salc in salcs: - return salcs, irreps, reorder_psi4 -def projection(salc, bset, symtext, irrep, irrmat, rotated, l, ml, equivatom, basis, nbas_vec, sea): - dim = np.array(irrmat[0]).shape[0] - for op, Class in enumerate(symtext.class_map): - rotate_result = rotated[op] - atom2 = symtext.atom_map[:,op][equivatom] - if l == 0: - result = np.eye(1) - else: - result = rotate_result[l][:, ml] - result = np.squeeze(result) - - atom2 = symtext.atom_map[:,op][equivatom] - if atom2 == equivatom: - for i in range(0, dim): - for j in range(0, dim): - salc[i, j,basis:basis + (2 * l) + 1] += (irrmat[op,i,j] * result) - else: - obstruction = obstruct(equivatom, atom2, nbas_vec) - offset = obstruction + nbas_vec[equivatom] - for i in range(0, dim): - for j in range(0, dim): - salc[i,j,basis + offset:basis + offset + (2 * l) + 1] += irrmat[op,i,j]*result - - for ind, s in enumerate(salc): - s *= (symtext.chartable.irrep_dims[irrep] / symtext.order) - salc[ind] = s - return salc - diff --git a/molsym/salcs/RSHoperations.py b/molsym/salcs/RSHoperations.py deleted file mode 100644 index 761bc70..0000000 --- a/molsym/salcs/RSHoperations.py +++ /dev/null @@ -1,138 +0,0 @@ -""" -This code generates the rotation matrices for real spherical harmonics by a recursion relation -found in "Rotation Matrices for Real Spherical Harmonics. Direct Determination by Recursion." -J. Ivanic and K. Rudenberg: doi/10.1021/jp953350u -""" - -import numpy as np -import copy - -#0, 1+, 1-, 2+, 2- .... l+, l- -def generateshuffle(l): - count = 0 - beeb = [x for x in range(0, l*2 + 1)] - for ind in range(0, l + 1): - squeeb = beeb[ind - count] - beeb = np.delete(beeb, ind - count) - beeb = np.insert(beeb, 2 * l - ind - count, squeeb) - count += 1 - beeb = list(beeb) - return beeb - -def generateRotations(Lmax, rot): - Rsh = [] - rrot = adapt(rot) - Rsh.append(np.eye(3)) - l = 1 - while l < Lmax + 1: - if l == 1: - psi4 = True - #psi4 = False - if psi4: - Rsh.append(rrot) - else: - Rsh.append(rrot) - if l > 1: - R = np.zeros((2*l + 1, 2*l + 1)) - for m1 in range(-l,l + 1): - for m2 in range(-l,l + 1): - u, v, w = UWVCoefficient(l, m1, m2) - if u != 0: - u *= Ufun(l, m1, m2, rrot, Rsh) - if v != 0: - v *= Vfun(l, m1, m2, rrot, Rsh) - if w != 0: - w *= Wfun(l, m1, m2, rrot, Rsh) - R[m1 + l, m2 + l] = u + v + w - Rsh.append(R) - l += 1 - - if Lmax >= 1: - Rsh[1][[0, 1, 2]] = rot[[2, 0, 1]] - - for r, rsh in enumerate(Rsh): - if r > 1: - beeb = generateshuffle(r) - Rsh[r][[x for x in range(0, 2*r + 1)]] = Rsh[r][[beeb]] - return Rsh - -#generates u, w, and v coefficients, eq. 8.1, found in Table 1 of reference -def UWVCoefficient(l, m1, m2): - delta = bool(0 == m1) - if abs(m2) < l: - denom = (l + m2)*(l - m2) - else: - denom = (2.0*l)*(2.0*l - 1.0) - #print(f"delta denom {delta} {denom} {l} {m1}") - u = (((l + m1)*(l - m1)) / denom)**(1/2) - v = 0.5*(((1 + delta)*(l + abs(m1) -1)*(l + abs(m1)) / denom) ** (1/2))*(1 - 2*delta) - w = -0.5*(((l - abs(m1) - 1)*(l - abs(m1)) / denom) ** (1/2))*(1 - delta) - return u, v, w - -#generates function U, eq. 8.1, found in Table 2 of reference -def Ufun(l, m1, m2, rot, Rsh): - return Pfun(l, 0, m1, m2, rot, Rsh) - - -#generates function V, eq. 8.1, found in Table 2 of reference, with a sign correction (DERIVE) -def Vfun(l, m1, m2, rot, Rsh): - if m1 == 0: - V = Pfun(l, 1, 1, m2, rot, Rsh) + Pfun(l, -1, -1, m2, rot, Rsh) - elif m1 == 1: - V = np.sqrt(2)*Pfun(l, 1, 0, m2, rot, Rsh) - elif m1 == -1: - V = np.sqrt(2)*Pfun(l, -1, 0, m2, rot, Rsh) - elif m1 > 0: - V = Pfun(l, 1, m1 -1, m2, rot, Rsh) - Pfun(l, -1, -m1 + 1, m2, rot, Rsh) ##SIGN CORRECTION - else: - V = Pfun(l, 1, m1 +1, m2, rot, Rsh) + Pfun(l, -1, -m1 - 1, m2, rot, Rsh) - return V - -#generates function W, eq. 8.1, found in Table 2 of reference -def Wfun(l, m1, m2, rot, Rsh): - if m1 > 0: - W = Pfun(l, 1, m1 +1, m2, rot, Rsh) + Pfun(l, -1, -m1 -1, m2, rot, Rsh) - elif m1 < 0: - W = Pfun(l, 1, m1 -1, m2, rot, Rsh) - Pfun(l, -1, -m1 +1, m2, rot, Rsh) - return W - -#generates function P, eq. 8.1, found in Table 2 of reference -def Pfun(l, i, m1, m2, rot, Rsh): - rsh = Rsh[l - 1] - dl = len(Rsh[l - 1]) - ol = int((dl -1) / 2) - if m2 == l: - P1 = rot[i + 1, 2] * rsh[m1 + ol, l - 1 + ol] - P2 = rot[i + 1, 0] * rsh[m1 + ol, 1 - l + ol] - P = P1 - P2 - elif m2 == -l: - P1 = rot[i + 1, 2] * rsh[m1 + ol, 1 - l + ol] - P2 = rot[i + 1, 0] * rsh[m1 + ol, l - 1 + ol] - P = P1 + P2 - else: - P = rot[i + 1, 1] * rsh[m1 + ol, m2 + ol] - return P -#For l = 1, RSH and cartesians are the same, just rotate for convention -#y -> x -#z -> y -#x -> z -def adapt(rot): - rrot = np.zeros((3,3)) - rrot[0,0] = rot[1,1] - rrot[0,1] = rot[1,2] - rrot[0,2] = rot[1,0] - rrot[1,0] = rot[2,1] - rrot[1,1] = rot[2,2] - rrot[1,2] = rot[2,0] - rrot[2,0] = rot[0,1] - rrot[2,1] = rot[0,2] - rrot[2,2] = rot[0,0] - return rrot - - -def psi4_adapt(rot): - new = np.zeros((3,3)) - new[:, [0, 1, 2]] = rot[:, [2, 1, 0]] - new[[0, 1, 2], :] = new[[2, 1, 0], :] - return new - diff --git a/rhf/bdmats.py b/rhf/bdmats.py deleted file mode 100644 index 04adf67..0000000 --- a/rhf/bdmats.py +++ /dev/null @@ -1,120 +0,0 @@ -import numpy as np -from scipy.linalg import fractional_matrix_power - -class BDMatrix(): - """ - Block diagonal matrix object. - Defines functions to speed up computation by ignoring zero blocks. - Can be tempermental so be careful when using these bad boys. - Also, probably not optimized, but I'm not optimizing things in Python... - """ - def __init__(self, blocks): - #print("did we init?") - self.blocks = blocks - - def __add__(self, A): - if self.check_size(A): - B = [] - for i, block in enumerate(self.blocks): - B.append(block + A.blocks[i]) - return BDMatrix(B) - - def __sub__(self, A): - return self+(-1*A) - - def __mul__(self, n): - B = [] - for i, block in enumerate(self.blocks): - B.append(np.multiply(block,n.blocks[i])) - return BDMatrix(B) - - def __rmul__(self, n): - return self.__mul__(n) - - def sum(self): - suum = 0 - for i, block in enumerate(self.blocks): - if np.size(block) == 0: - continue - else: - suum += sum(sum(block)) - return suum - - def dot(self, A): - if self.check_size(A): - B = [] - for i, block in enumerate(self.blocks): - if block.size == 0: - B.append(block) - elif block.size == 1: - B.append(np.array([block[0]*A.blocks[i][0]])) - else: - B.append(np.dot(block, A.blocks[i])) - return BDMatrix(B) - - def transpose(self): - B = [] - for i, block in enumerate(self.blocks): - B.append(block.transpose()) - return BDMatrix(B) - - def eigh(self): - eigval = [] - eigvec = [] - for i, block in enumerate(self.blocks): - if np.size(block) < 1: - eigvec.append(np.array([])) - eigval.append(np.empty((0,))) - else: - e,v = np.linalg.eigh(block) - eigval.append(e) - eigvec.append(v) - return eigval, BDMatrix(eigvec) - - def __pow__(self, n): - B = [] - for i, block in enumerate(self.blocks): - if block.size == 0: - B.append(block) - elif block.size == 1: - B.append(np.array([block[0]**n])) - else: - B.append(fractional_matrix_power(block, n)) - return BDMatrix(B) - - def check_size(self, A): - for i,block in enumerate(self.blocks): - if np.shape(A.blocks[i])[0] != np.shape(block)[0]: - raise ValueError(": Arrays do not have same shape") - return True - - def __repr__(self): - return self.__str__() - - def __str__(self): - return str(self.blocks) - - #def sblock(self, n): - # return self.blocks[n] - - def full_mat(self): - fshape = 0 - for i, block in enumerate(self.blocks): - fshape += np.shape(block)[0] - fullmat = np.zeros((fshape,fshape)) - c = 0 - for i, block in enumerate(self.blocks): - s = np.shape(block)[0] - fullmat[c:c+s, c:c+s] = block - c += s - return fullmat -if __name__ == "__main__": - #print('lol where are we') - A = np.array([[1,2],[3,4]]) - B = np.array([[1,2,3],[4,5,6],[7,8,9]]) - C = np.array([1]) - D = np.array([]) - bdmat = BDMatrix((A,B,C)) - bdmat2 = BDMatrix((B,D,C,D,C,A,B,C)) - #print(bdmat2.full_mat()) - diff --git a/rhf/dpd.py b/rhf/dpd.py deleted file mode 100644 index 8507062..0000000 --- a/rhf/dpd.py +++ /dev/null @@ -1,141 +0,0 @@ -import numpy as np -import time -from itertools import combinations_with_replacement -#from dptable import DPTable - -""" -Python Class for handling symmetry in tensor operations - -no idea what this will look like... - -Should handle BDMatrix class - -Maybe add some attributes to BDMatrix so PyDPD can do lookups and sorts - -1st project is to symmetry adapt MP2 just like psi4 -""" - -class DPD(): - - def __init__(self, orb_idx, symtext): - #def __init__(self, tensor, orb_idx, symtext): - #print("nothing to init just yet") - #self.tensor = tensor - self.orb_idx = orb_idx - self.symtext = symtext - #maybe take MolSym symtext object - - #string could be something that would be used in np.einsums - #or lists corresponding to indices - def define(self, string): - #controls how tensors are ultimately rearranged - return TSIR_blocks - - def dp_contains(self, irrep, a, b, *args): - #print("inside dp contains") - ctab = self.symtext.chartable - #print(vars(ctab)) - a = ctab.characters[a] - b = ctab.characters[b] - #print(f"the irrep {irrep}") - #print(self.symtext.chartable) - #print(self.symtext.chartable.class_orders) - chars = a * b - for arg in args: - #print(f"arg {arg}") - chars *= ctab.characters[arg] - s = sum(chars * ctab.class_orders * irrep) - n = s // sum(ctab.class_orders) - if n > 0: - return True - return False - - def dp_contains_tsir(self, a, b, *args): - ctab = self.symtext.chartable - a = ctab.characters[a] - b = ctab.characters[b] - #print(f"characters a and b {a, b}") - chars = a * b - for arg in args: - chars *= ctab.characters[arg] - #print(f"chars {chars}") - #print(f"chars {chars * ctab.class_orders}") - s = sum(chars * ctab.class_orders * ctab.characters[0]) - #print(s) - n = s / sum(ctab.class_orders) - #print(f"n {n}") - if np.isclose(n, 0, atol = 1e-4): - #print("this should be 1") - return False - return True - #if n > 0: - # return True - #return False - - #makes sure mu * nu = tsir && rho * sigma == tsir of symm adapted tei, for fock build - def lookup_hf_ERI_J(self, tensor): - self.tensor = tensor - before = time.time() - #print("special case lookup") - self.nonzero_blocks = [] - self.i_symmetry = [] - self.k_symmetry = [] - for i in range(0, len(self.orb_idx)): - if len(self.orb_idx[i]) != 0: - for j in range(0, len(self.orb_idx)): - if len(self.orb_idx[j]) != 0: - if self.dp_contains_tsir(i, j): - for k in range(0, len(self.orb_idx)): - if len(self.orb_idx[k]) != 0: - for l in range(0, len(self.orb_idx)): - if len(self.orb_idx[l]) != 0: - if self.dp_contains_tsir(k, l): - #print(f" ijkl {i, j, k, l}") - self.i_symmetry.append(i) - self.k_symmetry.append(k) - self.nonzero_blocks.append([i, j, k, l]) - self.twod_tensor = self.indices() - #print(self.twod_tensor) - #print(beebus) - - #makes sure mu * nu = tsir && rho * sigma == tsir of symm adapted tei, for fock build - def lookup_hf_ERI_K(self, tensor): - self.tensor = tensor - before = time.time() - #print("special case lookup") - self.nonzero_blocks = [] - for i in range(0, len(self.orb_idx)): - if len(self.orb_idx[i]) != 0: - for j in range(0, len(self.orb_idx)): - if len(self.orb_idx[j]) != 0: - if self.dp_contains_tsir(i, j): - for k in range(0, len(self.orb_idx)): - if len(self.orb_idx[k]) != 0: - for l in range(0, len(self.orb_idx)): - if len(self.orb_idx[l]) != 0: - if self.dp_contains_tsir(k, l): - #print(f" ijkl {i, j, k, l}") - self.nonzero_blocks.append([i, k, j, l]) - self.twod_tensor = self.indices() - - def indices(self): - #print("inside indices") - twod_tensor = [] - tot = 0 - for block in self.nonzero_blocks: - i_idx, j_idx, k_idx, l_idx = self.orb_idx[block[0]], self.orb_idx[block[1]], self.orb_idx[block[2]], self.orb_idx[block[3]] - twod_tensor_b = np.zeros((len(i_idx) * len(j_idx), len(k_idx) * len(l_idx))) - for i, ib in enumerate(i_idx): - for j, jb in enumerate(j_idx): - for k, kb in enumerate(k_idx): - for l, lb in enumerate(l_idx): - ij = len(j_idx) * i + j - kl = len(l_idx) * k + l - #print(f"ij kl {ij, kl}") - #print(f"ijkl {i, j, k, l}") - #print(f"ijkl {ib, jb, kb, lb}") - #print(self.tensor[ib, jb, kb, lb]) - twod_tensor_b[ij,kl] = self.tensor[ib,jb,kb,lb] - twod_tensor.append(twod_tensor_b) - return twod_tensor - diff --git a/rhf/hf.py b/rhf/hf.py deleted file mode 100644 index 5b20362..0000000 --- a/rhf/hf.py +++ /dev/null @@ -1,638 +0,0 @@ -import psi4 -import numpy as np -from input import Settings -import copy -from copy import deepcopy -import molsym -from molsym.molecule import Molecule -from molsym.salcs.RSH_SALCs import Project -from bdmats import BDMatrix -from dpd import DPD -import sys -import time - -class SparseERI(): - """ - Object for creating and storing sparse ERI vectors. - Generates unique indices, reduces indices by symmetry arguments, and grabs integral values from full matrix. - """ - def __init__(self, nbfxns): - self.nbfxns = nbfxns - self.idxs = self.unique_idx() - - #def remove_asym(self, ctab:CharacterTable): - def whereitgo(self, g, orbital_idxs): - for i, idx in enumerate(orbital_idxs): - if g in idx: - return i - - def dp_contains(self, ctab, a, b, c, d): - chars = a * b * c * d - h = np.sum(ctab.class_orders) - s = sum(chars * ctab.class_orders * ctab.characters[0]) #for does it contain TSIR only, index A1 irrep - n = s / h - if n > 0: - return True - return False - - def get_ints_dummy(self, bigERI): - v = [] - for i,idx in enumerate(self.idxs): - v.append(bigERI[idx]) - self.v = v - -def get_basis(molecule, basis): - print("Inside get basis") - num = molecule.natom() - molecule_basis = [] - counter = 0 - for x in range(0, num): - atom_basis = [] - molecule_basis.append(str(molecule.symbol(x))) - for y in range(0, basis.nshell_on_center(x)): - atom_basis.append(basis.shell(y+counter).am) - print(vars(basis.shell(y+counter))) - counter += basis.nshell_on_center(x) - molecule_basis.append(atom_basis) - return molecule_basis - -def get_basis_lib(molecule, basis): - num = molecule.natom() - molecule_basis = [] - counter = 0 - for x in range(0, num): - atom_basis = [] - molecule_basis.append(str(molecule.symbol(x))) - for y in range(0, basis.nshell_on_center(x)): - atom_basis.append(basis.shell(y+counter).am) - counter += basis.nshell_on_center(x) - molecule_basis.append(atom_basis) - return molecule_basis - - -def rhf_energy(D, H, F): - """ - Calculate HF energy - """ - if isinstance(D, BDMatrix): - Df = D.full_mat() - Hf = H.full_mat() - Ff = F.full_mat() - E = sum(sum(np.multiply(Df,(Hf+Ff)))) - else: - E = sum(sum(np.multiply(D,(H+F)))) - return E - -def ERI_indicies(irreplength): - vec = [] - start = 0 - total = 0 - for a, i in enumerate(irreplength): - if i == 0: - vec.append(None) - elif a > 0: - vec.append([total + 1,total + i]) - else: - vec.append([start,i]) - total += i - start = i - return vec - -def eri_2d(ERI): - twod_eri = np.zeros((ERI.shape[0] * ERI.shape[1], ERI.shape[2] * ERI.shape[3])) - for i in range(0, ERI.shape[0]): - for j in range(0, ERI.shape[1]): - for k in range(0, ERI.shape[2]): - for l in range(0, ERI.shape[3]): - ij = ERI.shape[1] * i + j - kl = ERI.shape[3] * k + l - twod_eri[ij,kl] = ERI[i,j,k,l] - return twod_eri - -#transforms 2d arrays to 1d using compound index -def twod_oned(mat): - if len(mat) == 0: - pass - else: - oned_mat = np.zeros((mat.shape[0] * mat.shape[1])) - for i in range(0, mat.shape[0]): - for j in range(0, mat.shape[1]): - ij = mat.shape[1] * i + j - oned_mat[ij] = mat[i,j] - return oned_mat -#transforms 1d arrays to 2d using compound index -def oned_twod(mat): - root = int(np.sqrt(mat.shape[0])) - twod_mat = np.zeros((root, root)) - #lned_mat = np.zeros((mat.shape[0], mat.shape[1])) - for i in range(0, twod_mat.shape[0]): - for j in range(0, twod_mat.shape[1]): - ij = root * i + j - twod_mat[i,j] = mat[ij] - return twod_mat - -#builds fock using symmettry arguments and broadcasted tensors -def build_fock_blocky_sym(H, Dp, repacked_bigERI, repacked_bigERI_swapped, nbfxns): - oned_h = [] - oned_f = [] - oned_d = [] - for hi, h in enumerate(H.blocks): - if len(h) == 0: - oned_h.append(np.array([])) - f = np.array([]) - oned_f.append(f) - else: - oned_h.append(twod_oned(h)) - f = np.zeros((oned_h[hi].shape)) - oned_f.append(f) - for d in Dp.blocks: - if len(d) == 0: - oned_d.append(np.array([])) - else: - oned_d.append(twod_oned(d)) - - for b, block in enumerate(dpd.nonzero_blocks): - f_sym, d_sym = block[0], block[3] - oned_h_s, oned_d_s = oned_h[f_sym], oned_d[d_sym] - ji = np.einsum('pr,r->p', repacked_bigERI[b], oned_d_s) - ki = np.einsum('pr,r->p', repacked_bigERI_swapped[b], oned_d_s) - oned_f[f_sym] += 2 * ji - ki - F = [] - for z, hs in enumerate(oned_h): - oned_f[z] += hs - if len(hs) == 0: - F.append(np.array([])) - else: - F.append(oned_twod(oned_f[z])) - return BDMatrix(F) - -def build_fock_blocky(H, Dp, ERI, nbfxns): - print("inside build fock blocky") - ERI_swapped = np.swapaxes(ERI, 1,2) - Hfull = H.full_mat() - Dfull = Dp.full_mat() - print("creating vectors out of D and H") - oned_H = twod_oned(Hfull) - oned_D = twod_oned(Dfull) - twod_eri = eri_2d(ERI) - twod_eri_swapped = eri_2d(ERI_swapped) - Ji = np.einsum('pr,r->p', twod_eri, oned_D) - Ki = np.einsum('pr,r->p', twod_eri_swapped, oned_D) - oned_F = oned_H + 2 * Ji - Ki - print("unpack Fock matrix") - count = 0 - Fn = oned_twod(oned_F) - F = [] - for i, I in enumerate(Dp.blocks): - f = Fn[count:count+len(I),count:count+len(I)] - count += len(I) - F.append(f) - return BDMatrix(F) - -def build_fock_chonky(H, Dp, ERI, nbfxns): - Ji = [] - Ki = [] - Dpfull = Dp.full_mat() - Ji = np.einsum('pqrs,rs->pq', ERI, Dpfull) - Ki = np.einsum('prqs,rs->pq', ERI, Dpfull) - Fn = H.full_mat() + 2*Ji - Ki - F = [] - count = 0 - for i, I in enumerate(Dp.blocks): - f = Fn[count:count+len(I),count:count+len(I)] - count += len(I) - F.append(f) - return BDMatrix(F) - -#This is the slowest algo for using symmetry in RHF -def build_fock_sparse_sym(H, Dp, sparse_eri, nbfxns): - Fout = np.zeros(np.shape(H)) - Fout = deepcopy(H) - Ft = np.zeros((nbfxns, nbfxns)) - D = Dp.full_mat() - for z, idx in enumerate(sparse_eri.idxs): - i,j,k,l = idx - v = sparse_eri.v[z] - ij = idx2(i,j) - kl = idx2(k,l) - yij = i != j - ykl = k != l - yab = ij != kl - - Xik = 2.0 if i==k else 1.0 - Xjk = 2.0 if j==k else 1.0 - Xil = 2.0 if i==l else 1.0 - Xjl = 2.0 if j==l else 1.0 - if yij & ykl & yab: - #J - Ft[i,j] += 4.0*D[k,l]*v - Ft[k,l] += 4.0*D[i,j]*v - - # K - Ft[i,k] -= Xik*D[j,l]*v - Ft[j,k] -= Xjk*D[i,l]*v - Ft[i,l] -= Xil*D[j,k]*v - Ft[j,l] -= Xjl*D[i,k]*v - - elif ykl & yab: - # J - Ft[i,j] += 4.0*D[k,l]*v - Ft[k,l] += 2.0*D[i,j]*v - - # K - Ft[i,k] -= Xik*D[j,l]*v - Ft[i,l] -= Xil*D[j,k]*v - elif yij & yab: - # J - Ft[i,j] += 2.0*D[k,l]*v - Ft[k,l] += 4.0*D[i,j]*v - - # K - Ft[i,k] -= Xik*D[j,l]*v - Ft[j,k] -= Xjk*D[i,l]*v - - elif yij & ykl: - # Only possible if i = k and j = l - # and i < j ⇒ i < l - - # J - Ft[i,j] += 4.0*D[k,l]*v - - # K - Ft[i,k] -= D[j,l]*v - Ft[i,l] -= D[j,k]*v - Ft[j,l] -= D[i,k]*v - elif yab: - # J - Ft[i,j] += 2.0*D[k,l]*v - Ft[k,l] += 2.0*D[i,j]*v - # K - Ft[i,k] -= Xik*D[j,l]*v - else: - Ft[i,j] += 2.0*D[k,l]*v - Ft[i,k] -= D[j,l]*v - offset = 0 - for h, irrep in enumerate(Fout.blocks): - hlen = np.shape(irrep)[0] - for i in range(hlen): - irrep[i,i] += Ft[i+offset,i+offset] - for j in range(i+1,hlen): - irrep[i,j] += Ft[i+offset,j+offset] + Ft[j+offset,i+offset] - irrep[j,i] = irrep[i,j] - offset += hlen - - return Fout - -def build_D(C, eps, ndocc): - """ - Builds the density matrix. There are two paths depending on whether D is a full matrix or a block diagonal matrix. - """ - if isinstance(C, BDMatrix): - T = order_eigval(eps) - blocks = [] - for h, Cirrep in enumerate(C.blocks): - Cidxs = [] - for t in T[:ndocc]: - if t[1] == h: - Cidxs.append(t[2]) - irrep_size = np.shape(Cirrep)[0] - Dblock = np.zeros(np.shape(Cirrep)) - for m in range(irrep_size): - for n in range(irrep_size): - for cidx in Cidxs: - Dblock[m,n] += Cirrep[m,cidx]*Cirrep[n,cidx] - blocks.append(Dblock) - return BDMatrix(blocks) - - else: - Cf = C.full_mat() - Cocc = Cf[:,:ndocc] - Df = np.einsum("pi,qi->pq", Cocc, Cocc) - D = [] - sizes = [4,0,2,1] - ctr = 0 - for i in sizes: - if i == 0: - D.append(np.empty((0,))) - D.append(Df[ctr:ctr+i,ctr:ctr+i]) - ctr += i - return BDMatrix(D) - -def order_eigval(eigval): - """ - Sort the eigenvalues and eigenvectors from smallest to largest eigenvalue. - Returns a list of lists containing eigenvalue and indices relating it's postion w.r.t. our irrep conventions. - """ - B = [] - idx = 0 - for i, irrep in enumerate(eigval): - for j, e in enumerate(irrep): - B.append([e,i,j]) # i is the irrep index, j is the orbital index within irrep i, and idx is the index of the eigenvalue w.r.t. the full matrix - idx += 1 - t = sorted(B, key=lambda x: x[0]) # sort based on eigenvalue - return t - - - -def aotoso(A, salcs): - print("looping over irreps") - """ - AO->SO transformation for one electron integrals - """ - B = [] - for i, irrep in enumerate(salcs): - temp1 = np.einsum('uv,ui->iv', A, irrep.lcao, optimize='optimal') - temp = np.einsum('iv,vj->ij', temp1, irrep.lcao, optimize='optimal') - B.append(temp) - return BDMatrix(B) - -def aotoso_2(ERI, salcs): - """ - AO->SO transformation for two electron integrals - """ - first = True - for i, salc in enumerate(salcs): - if first: - s = salc.lcao - first = False - else: - if salc.lcao is None: - pass - else: - s = np.concatenate((s,salc.lcao), axis=1) - temp1 = np.einsum("PQRS,Pp,Qq->pqRS", ERI, s, s, optimize='optimal') - E = np.einsum("pqRS,Rr,Ss->pqrs", temp1, s, s, optimize='optimal') - #E = np.einsum("PQRS,Pp,Qq,Rr,Ss->pqrs", ERI, s, s, s, s, optimize='optimal') - return E - -def get_norm(i): - return 1/np.sqrt(i) - -#build antisymmetrizer, normalize overlap so diagonal is 1 -def normalize_S(S): - A = [] - normlists = [] - for i, s in enumerate(S): - over = np.zeros((len(s),len(s))) - if len(s) == 0: - A.append(np.array([])) - continue - else: - normlist = [] - for i in range(len(s)): - norm1 = get_norm(s[i,i]) - normlist.append(norm1) - for j in range(len(s)): - norm2 = get_norm(s[j,j]) - over[i,j] = s[i,j] * norm1 * norm2 - eigval, U = np.linalg.eigh(over) - Us = deepcopy(U) - for i in range(len(eigval)): - Us[:,i] = U[:,i] * 1.0/np.sqrt(eigval[i]) - - for i in range(len(eigval)): - Us[i,:] = Us[i,:] * (normlist[i]) - anti = np.dot(Us, U.T) - A.append(anti) - normlists.append(normlist) - return BDMatrix(A) - -def rhf_gwh_guess(S, T, V): - from scipy.linalg import fractional_matrix_power - #initialize empty f - F = [] - for I, X in enumerate(S.blocks): - if len(X) == 0: - F.append(np.array([])) - else: - F.append(np.zeros((len(X),len(X)))) - F = BDMatrix(F) - - gwh_k = 1.75 - dummy = 0.0 - H = T + V - - A = [] - Ct = [] - En = [] - #perform gwh guess - for i, s in enumerate(S.blocks): - if len(s) == 0: - #F.append(np.array([])) - A.append(np.array([])) - Ct.append(np.array([])) - En.append(np.array([])) - continue - else: - for fi in range(0, len(s)): - F.blocks[i][fi, fi] = H.blocks[i][fi, fi] - for fj in range(0, fi): - dummy = 0.5 * gwh_k * (H.blocks[i][fi, fi] + H.blocks[i][fj, fj]) * s[fi, fj] - F.blocks[i][fi, fj] = dummy - F.blocks[i][fj, fi] = dummy - #construct A, get intial orbital energies - A.append(fractional_matrix_power(s, -0.5)) - en_i, ct_i = np.linalg.eigh(F.blocks[i]) - Ct.append(ct_i) - En.append(en_i) - print("Initial Orbital GWH Guess") - print(En) - - A = BDMatrix(A) - Ct = BDMatrix(Ct) - Ft = A.dot(F).dot(A) - C = A.dot(Ct) - return C, A, En - -def rhf_core_guess(S, T, V): - from scipy.linalg import fractional_matrix_power - A = [] - F = T + V - Ct = [] - En = [] - for i, s in enumerate(S.blocks): - if len(s) == 0: - A.append(np.array([])) - En.append(np.array([])) - Ct.append(np.array([])) - else: - A.append(fractional_matrix_power(s, -0.5)) - en_i, ct_i = np.linalg.eigh(F.blocks[i]) - Ct.append(ct_i) - En.append(en_i) - print("Initial Orbital Core Guess") - print(En) - A = BDMatrix(A) - Ct = BDMatrix(Ct) - Ft = A.dot(F).dot(A) - C = A.dot(Ct) - return C, A, En - - -def qc(molecule): - qc_obj = { - "symbols": [molecule.symbol(x) for x in range(0, molecule.natom())] , - "geometry": molecule.geometry(), - } - return qc_obj - - -#input file and settings - -print("do the thing") -molecule = psi4.geometry(Settings['molecule']) -molecule.update_geometry() -ndocc = Settings['nalpha'] #Settings['nbeta'] -scf_max_iter = Settings['scf_max_iter'] - -schema = qc(molecule) - -mol = Molecule.from_schema(schema) -symtext = molsym.Symtext.from_molecule(mol) -mole = symtext.mol -molecule.set_geometry(psi4.core.Matrix.from_array(symtext.mol.coords)) -basis = psi4.core.BasisSet.build(molecule, 'BASIS', Settings['basis'], puream=True) -Enuc = molecule.nuclear_repulsion_energy() -ints = psi4.core.MintsHelper(basis) - -libmsym = False -if libmsym: - from libmsym_wrap import LibmsymWrapper - molecule = psi4.geometry(Settings['molecule']) - molecule.update_geometry() - molecule_basis = get_basis_lib(molecule, basis) - exec_libmsym = LibmsymWrapper(molecule, molecule_basis) - exec_libmsym.run() - salcs = exec_libmsym.salcs -else: - salcs, irreplength, reorder_psi4 = molsym.salcs.RSH_SALCs.Project(mole, molecule, basis, symtext) - -for s, salc in enumerate(salcs): - if salc.lcao is None: - salc.lcao = np.zeros((0,salcs[0].lcao.shape[0])).T - else: - salc.lcao = salc.lcao.T -orbital_idxs = [] -tot = 0 -for h, irrep in enumerate(irreplength): - h_idxs = [] - for i in range(tot, irrep + tot): - h_idxs.append(i) - orbital_idxs.append(h_idxs) - tot += irrep -S = ints.ao_overlap().np -T = ints.ao_kinetic().np -V = ints.ao_potential().np -bigERI = ints.ao_eri().np -S = aotoso(S, salcs) - -T = aotoso(T, salcs) -V = aotoso(V, salcs) -ctab = symtext.chartable -enuc = molecule.nuclear_repulsion_energy() -np.set_printoptions(threshold=sys.maxsize, linewidth=12000, precision=4) - -if Settings["guess"] == "core": - C, A, eps = rhf_core_guess(S, T, V) -elif Settings["guess"] == "gwh": - C, A, eps = rhf_gwh_guess(S, T, V) - #raise Exception("Sorry, gwh guess is not yet supported") - -D = build_D(C, eps, ndocc) -H = T + V - -bigERI = aotoso_2(bigERI, salcs) -nbfxns = psi4.core.BasisSet.nbf(basis) - -#algo = 'blocky' -algo = 'blocky_sym' -#algo = 'chonky' -#algo = 'sparse' - -if Settings["algo"] == "sparese": - ERI = SparseERI(nbfxns) - ERI.remove_asym(ctab, orbital_idxs) - ERI.get_ints_dummy(bigERI) - for i in range(0, 50): - F = build_fock_sparse_sym(H, D, ERI, nbfxns) - - F = build_fock_chonky(H, D, bigERI, nbfxns) - E = rhf_energy(D, H, F) + enuc - print(f"Symmetry Adapted RHF Energy {E}") - Fs = A.transpose().dot(F.dot(A)) - eps, Cs = Fs.eigh() - C = A.dot(Cs) - D = build_D(C, eps, ndocc) -elif algo == 'sparse': - for i in range(0, Settings["scf_max_iter"]): - - F = build_fock_chonky(H, D, bigERI, nbfxns) - - E = rhf_energy(D, H, F) + enuc - print(f"Symmetry Adapted RHF Energy {E}") - Fs = A.transpose().dot(F.dot(A)) - eps, Cs = Fs.eigh() - C = A.dot(Cs) - D = build_D(C, eps, ndocc) - print("finished") - print(E) -elif algo == 'blocky': - for i in range(0, Settings["scf_max_iter"]): - - F = build_fock_blocky(H, D, bigERI, nbfxns) - - E = rhf_energy(D, H, F) + enuc - print(f"Symmetry Adapted RHF Energy {E}") - Fs = A.transpose().dot(F.dot(A)) - eps, Cs = Fs.eigh() - C = A.dot(Cs) - D = build_D(C, eps, ndocc) - print("finished") - print(E) - -elif algo == 'blocky_sym': - - #eri repack - print("Repacking and symmetry blocking ERI") - before = time.time() - ERI_swapped = np.swapaxes(bigERI, 1,2) - dpd = DPD(orbital_idxs, symtext) - dpd.lookup_hf_ERI_J(bigERI) - #twod pre J - repacked_bigERI = dpd.twod_tensor - #twod pre K - dpd.lookup_hf_ERI_J(ERI_swapped) - repacked_bigERI_swapped = dpd.twod_tensor - now = time.time() - print(f"Finished repack {now - before:6.3f}") - print("Starting SCF Iterations") - start = time.time() - for i in range(0, Settings["scf_max_iter"]): - before = time.time() - F = build_fock_blocky_sym(H, D, repacked_bigERI, repacked_bigERI_swapped, nbfxns) - E = rhf_energy(D, H, F) + enuc - Fs = A.transpose().dot(F.dot(A)) - eps, Cs = Fs.eigh() - C = A.dot(Cs) - D = build_D(C, eps, ndocc) - now = time.time() - print(f"Iter {i} SCF energy {E} took {now - before:6.3f} seconds") - finished = time.time() - print(f"Final RHF energy {E} which took {finished - start:6.3f} seconds") - print(E) - -#compare against psi -psi4.set_options({'basis': Settings["basis"], - 'scf_type': 'pk', - 'mp2_type': 'conv', - 'e_convergence': 1e-10, - 'reference': 'rhf', - 'guess' : 'core', - "puream": True, - "freeze_core": False}) -ndocc = Settings["nalpha"] -nbfxns = psi4.core.BasisSet.nbf(basis) -pe, wfn = psi4.energy('scf', return_wfn=True) - -print(f"Difference between us and PSI4: {abs(E-pe)}") - diff --git a/rhf/input.py b/rhf/input.py deleted file mode 100644 index a3dee20..0000000 --- a/rhf/input.py +++ /dev/null @@ -1,136 +0,0 @@ -#Settings = dict() -# -#Settings["basis"] = "cc-pvqz" -#Settings["molecule"] = """ -# noreorient -# 0 1 -# N 0.0000000 0.0000000 0.1173470 -# H 0.0000000 0.9326490 -0.2738090 -# H 0.8076980 -0.4663250 -0.2738090 -# H -0.8076980 -0.4663250 -0.2738090 -#""" -#Settings["scf_max_iter"] = 20 -#Settings["guess"] = "gwh" -#Settings["algo"] = "blocky_sym" -#Settings["nalpha"] = 5 -#Settings["nbeta"] = 5 - - -#Settings = dict() -# -#Settings["basis"] = "cc-pvdz" -#Settings["molecule"] = """ -# noreorient -# 0 1 -# units bohr -# O 2.284969 3.338035 -0.032430 -# H 4.154525 3.397180 0.022896 -# H 1.738148 4.644982 1.190138 -#""" -#Settings["guess"] = "gwh" -#Settings["algo"] = "blocky_sym" -#Settings["nalpha"] = 5 -#Settings["nbeta"] = 5 -#Settings["scf_max_iter"] = 20 - - -#Settings = dict() -# -#Settings["basis"] = "cc-pvtz" -#Settings["molecule"] = """ -# noreorient -# 0 1 -# units bohr -# C 0.00000000 2.64096559 -0.00000000 -# C -2.28714329 1.32048279 -0.00000000 -# C -2.28714329 -1.32048279 0.00000000 -# C -0.00000000 -2.64096559 0.00000000 -# C 2.28714329 -1.32048279 0.00000000 -# C 2.28714329 1.32048279 -0.00000000 -# H 0.00000000 4.68777554 -0.00000000 -# H -4.05973271 2.34388777 -0.00000000 -# H -4.05973271 -2.34388777 0.00000000 -# H -0.00000000 -4.68777554 0.00000000 -# H 4.05973271 -2.34388777 0.00000000 -# H 4.05973271 2.34388777 -0.00000000 -#""" -#Settings["scf_max_iter"] = 20 -#Settings["guess"] = "gwh" -#Settings["algo"] = "blocky_sym" -#Settings["nalpha"] = 21 -#Settings["nbeta"] = 21 - - -Settings = dict() - -Settings["basis"] = "sto-3g" -Settings["molecule"] = """ - noreorient - 0 1 - units bohr -C 0.99990238 0.72647160 -3.34553122 -C 1.97367920 1.43396187 -2.60163192 -C 2.97358157 0.70749027 -1.83777448 -C 2.97358157 -0.70749027 -1.83777448 -C 1.97367920 -1.43396187 -2.60163192 -C 0.99990238 -0.72647160 -3.34553122 -C -0.38192872 -1.17545574 -3.34553122 -C -1.23594731 0.00000000 -3.34553122 -C -0.38192872 1.17545574 -3.34553122 -C -0.75387837 2.32019905 -2.60163192 -C 0.24602401 3.04667065 -1.83777448 -C 1.59175047 2.60941761 -1.83777448 -C 2.35560792 2.60941761 -0.60182717 -C 3.20962650 1.43396187 -0.60182717 -C 3.43950403 0.72647160 0.60182717 -C 3.43950403 -0.72647160 0.60182717 -C 3.20962650 -1.43396187 -0.60182717 -C 2.35560792 -2.60941761 -0.60182717 -C 1.59175047 -2.60941761 -1.83777448 -C 0.24602401 -3.04667065 -1.83777448 -C -0.75387837 -2.32019905 -2.60163192 -C -1.98982568 -2.32019905 -1.83777448 -C -2.82153037 -1.17545574 -1.83777448 -C -2.43960165 0.00000000 -2.60163192 -C -2.82153037 1.17545574 -1.83777448 -C -1.98982568 2.32019905 -1.83777448 -C -1.75378075 3.04667065 -0.60182717 -C -0.37194965 3.49565479 -0.60182717 -C 0.37194965 3.49565479 0.60182717 -C 1.75378075 3.04667065 0.60182717 -C 1.98982568 2.32019905 1.83777448 -C 2.82153037 1.17545574 1.83777448 -C 2.43960165 -0.00000000 2.60163192 -C 2.82153037 -1.17545574 1.83777448 -C 1.98982568 -2.32019905 1.83777448 -C 1.75378075 -3.04667065 0.60182717 -C 0.37194965 -3.49565479 0.60182717 -C -0.37194965 -3.49565479 -0.60182717 -C -1.75378075 -3.04667065 -0.60182717 -C -2.35560792 -2.60941761 0.60182717 -C -3.20962650 -1.43396187 0.60182717 -C -3.43950403 -0.72647160 -0.60182717 -C -3.43950403 0.72647160 -0.60182717 -C -3.20962650 1.43396187 0.60182717 -C -2.35560792 2.60941761 0.60182717 -C -1.59175047 2.60941761 1.83777448 -C -0.24602401 3.04667065 1.83777448 -C 0.75387837 2.32019905 2.60163192 -C 0.38192872 1.17545574 3.34553122 -C 1.23594731 -0.00000000 3.34553122 -C 0.38192872 -1.17545574 3.34553122 -C 0.75387837 -2.32019905 2.60163192 -C -0.24602401 -3.04667065 1.83777448 -C -1.59175047 -2.60941761 1.83777448 -C -1.97367920 -1.43396187 2.60163192 -C -2.97358157 -0.70749027 1.83777448 -C -2.97358157 0.70749027 1.83777448 -C -1.97367920 1.43396187 2.60163192 -C -0.99990238 0.72647160 3.34553122 -C -0.99990238 -0.72647160 3.34553122 - """ -Settings["scf_max_iter"] = 20 -Settings["guess"] = "gwh" -Settings["algo"] = "blocky_sym" -Settings["nalpha"] = 180 -Settings["nbeta"] = 180 diff --git a/rhf/nohup.out b/rhf/nohup.out deleted file mode 100644 index 214a80c..0000000 --- a/rhf/nohup.out +++ /dev/null @@ -1,2494 +0,0 @@ -do the thing - => Loading Basis Set <= - - Name: STO-3G - Role: ORBITAL - Keyword: BASIS - atoms 1-60 entry C line 61 file /home/vulcan/nlk36701/.conda/envs/helpme/share/psi4/basis/sto-3g.gbs - -MolSym Molecule: - C 0.00000000 1.23594731 3.34553122 - C -0.00000000 2.43960165 2.60163192 - C -1.17545574 2.82153037 1.83777448 - C -2.32019904 1.98982568 1.83777448 - C -2.32019905 0.75387837 2.60163192 - C -1.17545574 0.38192872 3.34553122 - C -0.72647160 -0.99990238 3.34553122 - C 0.72647160 -0.99990238 3.34553122 - C 1.17545574 0.38192872 3.34553122 - C 2.32019905 0.75387837 2.60163192 - C 2.32019905 1.98982568 1.83777448 - C 1.17545574 2.82153037 1.83777448 - C 0.72647160 3.43950403 0.60182717 - C -0.72647160 3.43950402 0.60182717 - C -1.43396187 3.20962651 -0.60182717 - C -2.60941761 2.35560792 -0.60182717 - C -3.04667064 1.75378075 0.60182717 - C -3.49565479 0.37194965 0.60182717 - C -3.04667064 -0.24602401 1.83777448 - C -2.60941762 -1.59175047 1.83777448 - C -1.43396187 -1.97367920 2.60163192 - C -0.70749027 -2.97358158 1.83777448 - C 0.70749027 -2.97358157 1.83777448 - C 1.43396187 -1.97367920 2.60163192 - C 2.60941761 -1.59175047 1.83777448 - C 3.04667065 -0.24602401 1.83777448 - C 3.49565479 0.37194964 0.60182717 - C 3.04667065 1.75378074 0.60182717 - C 2.60941761 2.35560792 -0.60182717 - C 1.43396187 3.20962651 -0.60182717 - C 0.70749027 2.97358158 -1.83777448 - C -0.70749027 2.97358157 -1.83777448 - C -1.43396187 1.97367920 -2.60163192 - C -2.60941761 1.59175047 -1.83777448 - C -3.04667065 0.24602401 -1.83777448 - C -3.49565479 -0.37194964 -0.60182717 - C -3.04667065 -1.75378074 -0.60182717 - C -2.60941761 -2.35560792 0.60182717 - C -1.43396187 -3.20962651 0.60182717 - C -0.72647160 -3.43950403 -0.60182717 - C 0.72647160 -3.43950402 -0.60182717 - C 1.43396187 -3.20962651 0.60182717 - C 2.60941761 -2.35560792 0.60182717 - C 3.04667064 -1.75378075 -0.60182717 - C 3.49565479 -0.37194965 -0.60182717 - C 3.04667064 0.24602401 -1.83777448 - C 2.60941762 1.59175047 -1.83777448 - C 1.43396187 1.97367920 -2.60163192 - C 0.72647160 0.99990238 -3.34553122 - C -0.72647160 0.99990238 -3.34553122 - C -1.17545574 -0.38192872 -3.34553122 - C -2.32019905 -0.75387837 -2.60163192 - C -2.32019905 -1.98982568 -1.83777448 - C -1.17545574 -2.82153037 -1.83777448 - C 0.00000000 -2.43960165 -2.60163192 - C 1.17545574 -2.82153037 -1.83777448 - C 2.32019904 -1.98982568 -1.83777448 - C 2.32019905 -0.75387837 -2.60163192 - C 1.17545574 -0.38192872 -3.34553122 - C -0.00000000 -1.23594731 -3.34553122 - -[ 1.07626e-09, 1.23595, 3.34553 ] -[ -1.07626e-09, 2.4396, 2.60163 ] -[ -1.17546, 2.82153, 1.83777 ] -[ -2.3202, 1.98983, 1.83777 ] -[ -2.3202, 0.753878, 2.60163 ] -[ -1.17546, 0.381929, 3.34553 ] -[ -0.726472, -0.999902, 3.34553 ] -[ 0.726472, -0.999902, 3.34553 ] -[ 1.17546, 0.381929, 3.34553 ] -[ 2.3202, 0.753878, 2.60163 ] -[ 2.3202, 1.98983, 1.83777 ] -[ 1.17546, 2.82153, 1.83777 ] -[ 0.726472, 3.4395, 0.601827 ] -[ -0.726472, 3.4395, 0.601827 ] -[ -1.43396, 3.20963, -0.601827 ] -[ -2.60942, 2.35561, -0.601827 ] -[ -3.04667, 1.75378, 0.601827 ] -[ -3.49565, 0.37195, 0.601827 ] -[ -3.04667, -0.246024, 1.83777 ] -[ -2.60942, -1.59175, 1.83777 ] -[ -1.43396, -1.97368, 2.60163 ] -[ -0.70749, -2.97358, 1.83777 ] -[ 0.70749, -2.97358, 1.83777 ] -[ 1.43396, -1.97368, 2.60163 ] -[ 2.60942, -1.59175, 1.83777 ] -[ 3.04667, -0.246024, 1.83777 ] -[ 3.49565, 0.37195, 0.601827 ] -[ 3.04667, 1.75378, 0.601827 ] -[ 2.60942, 2.35561, -0.601827 ] -[ 1.43396, 3.20963, -0.601827 ] -[ 0.70749, 2.97358, -1.83777 ] -[ -0.70749, 2.97358, -1.83777 ] -[ -1.43396, 1.97368, -2.60163 ] -[ -2.60942, 1.59175, -1.83777 ] -[ -3.04667, 0.246024, -1.83777 ] -[ -3.49565, -0.37195, -0.601827 ] -[ -3.04667, -1.75378, -0.601827 ] -[ -2.60942, -2.35561, 0.601827 ] -[ -1.43396, -3.20963, 0.601827 ] -[ -0.726472, -3.4395, -0.601827 ] -[ 0.726472, -3.4395, -0.601827 ] -[ 1.43396, -3.20963, 0.601827 ] -[ 2.60942, -2.35561, 0.601827 ] -[ 3.04667, -1.75378, -0.601827 ] -[ 3.49565, -0.37195, -0.601827 ] -[ 3.04667, 0.246024, -1.83777 ] -[ 2.60942, 1.59175, -1.83777 ] -[ 1.43396, 1.97368, -2.60163 ] -[ 0.726472, 0.999902, -3.34553 ] -[ -0.726472, 0.999902, -3.34553 ] -[ -1.17546, -0.381929, -3.34553 ] -[ -2.3202, -0.753878, -2.60163 ] -[ -2.3202, -1.98983, -1.83777 ] -[ -1.17546, -2.82153, -1.83777 ] -[ 1.07626e-09, -2.4396, -2.60163 ] -[ 1.17546, -2.82153, -1.83777 ] -[ 2.3202, -1.98983, -1.83777 ] -[ 2.3202, -0.753878, -2.60163 ] -[ 1.17546, -0.381929, -3.34553 ] -[ -1.07626e-09, -1.23595, -3.34553 ] -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -the outers [[0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1]] -Inside psi4_order -[5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5] -[[0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1]] -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -pp [0] -pp [1] -pp [3, 4, 2] -pp [5] -pp [6] -pp [8, 9, 7] -pp [10] -pp [11] -pp [13, 14, 12] -pp [15] -pp [16] -pp [18, 19, 17] -pp [20] -pp [21] -pp [23, 24, 22] -pp [25] -pp [26] -pp [28, 29, 27] -pp [30] -pp [31] -pp [33, 34, 32] -pp [35] -pp [36] -pp [38, 39, 37] -pp [40] -pp [41] -pp [43, 44, 42] -pp [45] -pp [46] -pp [48, 49, 47] -pp [50] -pp [51] -pp [53, 54, 52] -pp [55] -pp [56] -pp [58, 59, 57] -pp [60] -pp [61] -pp [63, 64, 62] -pp [65] -pp [66] -pp [68, 69, 67] -pp [70] -pp [71] -pp [73, 74, 72] -pp [75] -pp [76] -pp [78, 79, 77] -pp [80] -pp [81] -pp [83, 84, 82] -pp [85] -pp [86] -pp [88, 89, 87] -pp [90] -pp [91] -pp [93, 94, 92] -pp [95] -pp [96] -pp [98, 99, 97] -pp [100] -pp [101] -pp [103, 104, 102] -pp [105] -pp [106] -pp [108, 109, 107] -pp [110] -pp [111] -pp [113, 114, 112] -pp [115] -pp [116] -pp [118, 119, 117] -pp [120] -pp [121] -pp [123, 124, 122] -pp [125] -pp [126] -pp [128, 129, 127] -pp [130] -pp [131] -pp [133, 134, 132] -pp [135] -pp [136] -pp [138, 139, 137] -pp [140] -pp [141] -pp [143, 144, 142] -pp [145] -pp [146] -pp [148, 149, 147] -pp [150] -pp [151] -pp [153, 154, 152] -pp [155] -pp [156] -pp [158, 159, 157] -pp [160] -pp [161] -pp [163, 164, 162] -pp [165] -pp [166] -pp [168, 169, 167] -pp [170] -pp [171] -pp [173, 174, 172] -pp [175] -pp [176] -pp [178, 179, 177] -pp [180] -pp [181] -pp [183, 184, 182] -pp [185] -pp [186] -pp [188, 189, 187] -pp [190] -pp [191] -pp [193, 194, 192] -pp [195] -pp [196] -pp [198, 199, 197] -pp [200] -pp [201] -pp [203, 204, 202] -pp [205] -pp [206] -pp [208, 209, 207] -pp [210] -pp [211] -pp [213, 214, 212] -pp [215] -pp [216] -pp [218, 219, 217] -pp [220] -pp [221] -pp [223, 224, 222] -pp [225] -pp [226] -pp [228, 229, 227] -pp [230] -pp [231] -pp [233, 234, 232] -pp [235] -pp [236] -pp [238, 239, 237] -pp [240] -pp [241] -pp [243, 244, 242] -pp [245] -pp [246] -pp [248, 249, 247] -pp [250] -pp [251] -pp [253, 254, 252] -pp [255] -pp [256] -pp [258, 259, 257] -pp [260] -pp [261] -pp [263, 264, 262] -pp [265] -pp [266] -pp [268, 269, 267] -pp [270] -pp [271] -pp [273, 274, 272] -pp [275] -pp [276] -pp [278, 279, 277] -pp [280] -pp [281] -pp [283, 284, 282] -pp [285] -pp [286] -pp [288, 289, 287] -pp [290] -pp [291] -pp [293, 294, 292] -pp [295] -pp [296] -pp [298, 299, 297] -This is the PP -[0, 1, 3, 4, 2, 5, 6, 8, 9, 7, 10, 11, 13, 14, 12, 15, 16, 18, 19, 17, 20, 21, 23, 24, 22, 25, 26, 28, 29, 27, 30, 31, 33, 34, 32, 35, 36, 38, 39, 37, 40, 41, 43, 44, 42, 45, 46, 48, 49, 47, 50, 51, 53, 54, 52, 55, 56, 58, 59, 57, 60, 61, 63, 64, 62, 65, 66, 68, 69, 67, 70, 71, 73, 74, 72, 75, 76, 78, 79, 77, 80, 81, 83, 84, 82, 85, 86, 88, 89, 87, 90, 91, 93, 94, 92, 95, 96, 98, 99, 97, 100, 101, 103, 104, 102, 105, 106, 108, 109, 107, 110, 111, 113, 114, 112, 115, 116, 118, 119, 117, 120, 121, 123, 124, 122, 125, 126, 128, 129, 127, 130, 131, 133, 134, 132, 135, 136, 138, 139, 137, 140, 141, 143, 144, 142, 145, 146, 148, 149, 147, 150, 151, 153, 154, 152, 155, 156, 158, 159, 157, 160, 161, 163, 164, 162, 165, 166, 168, 169, 167, 170, 171, 173, 174, 172, 175, 176, 178, 179, 177, 180, 181, 183, 184, 182, 185, 186, 188, 189, 187, 190, 191, 193, 194, 192, 195, 196, 198, 199, 197, 200, 201, 203, 204, 202, 205, 206, 208, 209, 207, 210, 211, 213, 214, 212, 215, 216, 218, 219, 217, 220, 221, 223, 224, 222, 225, 226, 228, 229, 227, 230, 231, 233, 234, 232, 235, 236, 238, 239, 237, 240, 241, 243, 244, 242, 245, 246, 248, 249, 247, 250, 251, 253, 254, 252, 255, 256, 258, 259, 257, 260, 261, 263, 264, 262, 265, 266, 268, 269, 267, 270, 271, 273, 274, 272, 275, 276, 278, 279, 277, 280, 281, 283, 284, 282, 285, 286, 288, 289, 287, 290, 291, 293, 294, 292, 295, 296, 298, 299, 297] -did we reorder? -Generating symmetry operations in RSH basis -[ -Symbol: E: [[ 1.00000 0.00000 0.00000],[ 0.00000 1.00000 0.00000],[ 0.00000 0.00000 1.00000]], -Symbol: C_5(0): [[ 0.50000 0.68819 0.52573],[-0.16246 0.67082 -0.72361],[-0.85065 0.27639 0.44721]], -Symbol: C_5^2(0): [[-0.30902 0.95106 0.00000],[ 0.42533 0.13820 -0.89443],[-0.85065 -0.27639 -0.44721]], -Symbol: C_5^3(0): [[-0.30902 0.42533 -0.85065],[ 0.95106 0.13820 -0.27639],[ 0.00000 -0.89443 -0.44721]], -Symbol: C_5^4(0): [[ 0.50000 -0.16246 -0.85065],[ 0.68819 0.67082 0.27639],[ 0.52573 -0.72361 0.44721]], -Symbol: C_5(1): [[ 0.50000 -0.68819 -0.52573],[ 0.16246 0.67082 -0.72361],[ 0.85065 0.27639 0.44721]], -Symbol: C_5^2(1): [[-0.30902 -0.95106 -0.00000],[-0.42533 0.13820 -0.89443],[ 0.85065 -0.27639 -0.44721]], -Symbol: C_5^3(1): [[-0.30902 -0.42533 0.85065],[-0.95106 0.13820 -0.27639],[-0.00000 -0.89443 -0.44721]], -Symbol: C_5^4(1): [[ 0.50000 0.16246 0.85065],[-0.68819 0.67082 0.27639],[-0.52573 -0.72361 0.44721]], -Symbol: C_5(2): [[ 0.30902 -0.42533 0.85065],[ 0.42533 0.86180 0.27639],[-0.85065 0.27639 0.44721]], -Symbol: C_5^2(2): [[-0.80902 -0.26287 0.52573],[ 0.26287 0.63820 0.72361],[-0.52573 0.72361 -0.44721]], -Symbol: C_5^3(2): [[-0.80902 0.26287 -0.52573],[-0.26287 0.63820 0.72361],[ 0.52573 0.72361 -0.44721]], -Symbol: C_5^4(2): [[ 0.30902 0.42533 -0.85065],[-0.42533 0.86180 0.27639],[ 0.85065 0.27639 0.44721]], -Symbol: C_5(3): [[ 0.30902 0.95106 0.00000],[-0.95106 0.30902 -0.00000],[-0.00000 -0.00000 1.00000]], -Symbol: C_5^2(3): [[-0.80902 0.58779 0.00000],[-0.58779 -0.80902 -0.00000],[-0.00000 -0.00000 1.00000]], -Symbol: C_5^3(3): [[-0.80902 -0.58779 -0.00000],[ 0.58779 -0.80902 -0.00000],[ 0.00000 -0.00000 1.00000]], -Symbol: C_5^4(3): [[ 0.30902 -0.95106 -0.00000],[ 0.95106 0.30902 -0.00000],[ 0.00000 -0.00000 1.00000]], -Symbol: C_5(4): [[ 0.80902 -0.26287 0.52573],[ 0.58779 0.36180 -0.72361],[ 0.00000 0.89443 0.44721]], -Symbol: C_5^2(4): [[ 0.50000 0.16246 0.85065],[ 0.68819 -0.67082 -0.27639],[ 0.52573 0.72361 -0.44721]], -Symbol: C_5^3(4): [[ 0.50000 0.68819 0.52573],[ 0.16246 -0.67082 0.72361],[ 0.85065 -0.27639 -0.44721]], -Symbol: C_5^4(4): [[ 0.80902 0.58779 0.00000],[-0.26287 0.36180 0.89443],[ 0.52573 -0.72361 0.44721]], -Symbol: C_5(5): [[ 0.80902 -0.58779 -0.00000],[ 0.26287 0.36180 0.89443],[-0.52573 -0.72361 0.44721]], -Symbol: C_5^2(5): [[ 0.50000 -0.68819 -0.52573],[-0.16246 -0.67082 0.72361],[-0.85065 -0.27639 -0.44721]], -Symbol: C_5^3(5): [[ 0.50000 -0.16246 -0.85065],[-0.68819 -0.67082 -0.27639],[-0.52573 0.72361 -0.44721]], -Symbol: C_5^4(5): [[ 0.80902 0.26287 -0.52573],[-0.58779 0.36180 -0.72361],[-0.00000 0.89443 0.44721]], -Symbol: C_3(0): [[ 0.00000 0.52573 0.85065],[ 0.85065 0.44721 -0.27639],[-0.52573 0.72361 -0.44721]], -Symbol: C_3^2(0): [[ 0.00000 0.85065 -0.52573],[ 0.52573 0.44721 0.72361],[ 0.85065 -0.27639 -0.44721]], -Symbol: C_3(1): [[ 0.00000 0.85065 -0.52573],[-0.52573 -0.44721 -0.72361],[-0.85065 0.27639 0.44721]], -Symbol: C_3^2(1): [[-0.00000 -0.52573 -0.85065],[ 0.85065 -0.44721 0.27639],[-0.52573 -0.72361 0.44721]], -Symbol: C_3(2): [[ 0.00000 -0.85065 0.52573],[ 0.52573 -0.44721 -0.72361],[ 0.85065 0.27639 0.44721]], -Symbol: C_3^2(2): [[-0.00000 0.52573 0.85065],[-0.85065 -0.44721 0.27639],[ 0.52573 -0.72361 0.44721]], -Symbol: C_3(3): [[ 0.00000 -0.85065 0.52573],[-0.52573 0.44721 0.72361],[-0.85065 -0.27639 -0.44721]], -Symbol: C_3^2(3): [[ 0.00000 -0.52573 -0.85065],[-0.85065 0.44721 -0.27639],[ 0.52573 0.72361 -0.44721]], -Symbol: C_3(4): [[-0.50000 0.16246 0.85065],[-0.16246 0.94721 -0.27639],[-0.85065 -0.27639 -0.44721]], -Symbol: C_3^2(4): [[-0.50000 -0.16246 -0.85065],[ 0.16246 0.94721 -0.27639],[ 0.85065 -0.27639 -0.44721]], -Symbol: C_3(5): [[-0.50000 0.68819 0.52573],[-0.68819 0.05279 -0.72361],[-0.52573 -0.72361 0.44721]], -Symbol: C_3^2(5): [[-0.50000 -0.68819 -0.52573],[ 0.68819 0.05279 -0.72361],[ 0.52573 -0.72361 0.44721]], -Symbol: C_3(6): [[-0.30902 -0.42533 0.85065],[ 0.95106 -0.13820 0.27639],[ 0.00000 0.89443 0.44721]], -Symbol: C_3^2(6): [[-0.30902 0.95106 0.00000],[-0.42533 -0.13820 0.89443],[ 0.85065 0.27639 0.44721]], -Symbol: C_3(7): [[-0.30902 -0.95106 0.00000],[ 0.42533 -0.13820 0.89443],[-0.85065 0.27639 0.44721]], -Symbol: C_3^2(7): [[-0.30902 0.42533 -0.85065],[-0.95106 -0.13820 0.27639],[-0.00000 0.89443 0.44721]], -Symbol: C_3(8): [[ 0.80902 0.58779 0.00000],[ 0.26287 -0.36180 -0.89443],[-0.52573 0.72361 -0.44721]], -Symbol: C_3^2(8): [[ 0.80902 0.26287 -0.52573],[ 0.58779 -0.36180 0.72361],[-0.00000 -0.89443 -0.44721]], -Symbol: C_3(9): [[ 0.80902 -0.58779 -0.00000],[-0.26287 -0.36180 -0.89443],[ 0.52573 0.72361 -0.44721]], -Symbol: C_3^2(9): [[ 0.80902 -0.26287 0.52573],[-0.58779 -0.36180 0.72361],[ 0.00000 -0.89443 -0.44721]], -Symbol: C_2(0): [[-0.80902 0.58779 0.00000],[ 0.58779 0.80902 0.00000],[-0.00000 0.00000 -1.00000]], -Symbol: C_2(1): [[-0.50000 0.68819 0.52573],[ 0.68819 -0.05279 0.72361],[ 0.52573 0.72361 -0.44721]], -Symbol: C_2(2): [[ 0.30902 0.95106 0.00000],[ 0.95106 -0.30902 0.00000],[ 0.00000 0.00000 -1.00000]], -Symbol: C_2(3): [[-0.80902 0.26287 -0.52573],[ 0.26287 -0.63820 -0.72361],[-0.52573 -0.72361 0.44721]], -Symbol: C_2(4): [[-0.50000 -0.16246 -0.85065],[-0.16246 -0.94721 0.27639],[-0.85065 0.27639 0.44721]], -Symbol: C_2(5): [[ 0.30902 0.42533 -0.85065],[ 0.42533 -0.86180 -0.27639],[-0.85065 -0.27639 -0.44721]], -Symbol: C_2(6): [[-0.80902 -0.26287 0.52573],[-0.26287 -0.63820 -0.72361],[ 0.52573 -0.72361 0.44721]], -Symbol: C_2(7): [[-0.50000 0.16246 0.85065],[ 0.16246 -0.94721 0.27639],[ 0.85065 0.27639 0.44721]], -Symbol: C_2(8): [[ 0.30902 -0.42533 0.85065],[-0.42533 -0.86180 -0.27639],[ 0.85065 -0.27639 -0.44721]], -Symbol: C_2(9): [[-0.80902 -0.58779 0.00000],[-0.58779 0.80902 0.00000],[-0.00000 0.00000 -1.00000]], -Symbol: C_2(10): 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0. ]] - - [[0. 0. 0. ... 0. 0. 0. ] - [0.0833 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ]] - - [[0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ]] - - [[0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0.0833 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ]] - - [[0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ]]] -ir 5 [[[0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 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0. 0. ]]] -ir 8 [[[0.0667 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ]] - - [[0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ]] - - [[0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0.0667 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ]] - - [[0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ]]] -ir 9 [[[0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ]] - - [[0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ]] - - [[0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0.0833 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ]] - - [[0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ]] - - [[0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0.0833 0. 0. ... 0. 0. 0. ]]] -l ml 0 0 -ir 0 [[[0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. ]]] -ir 1 [[[0. 0.05 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ]] - - [[0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ]] - - [[0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ]]] -ir 2 [[[0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ]] - - [[0. 0. 0. ... 0. 0. 0. ] - [0. 0.05 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ]] - - [[0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ]]] -ir 3 [[[0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ]] - - [[0. 0. 0. ... 0. 0. 0. ] - [0. 0.0667 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ]] - - [[0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ]] - - [[0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0.0667 0. ... 0. 0. 0. ]]] -ir 4 [[[0. 0.0833 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ]] - - [[0. 0. 0. ... 0. 0. 0. ] - [0. 0.0833 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ]] - - [[0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ]] - - [[0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0.0833 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ]] - - [[0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ]]] -ir 5 [[[0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.]]] -ir 6 [[[0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ]] - - [[0. 0. 0. ... 0. 0. 0. ] - [0. 0.05 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ]] - - [[0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0.05 0. ... 0. 0. 0. ]]] -ir 7 [[[0. 0.05 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ]] - - [[0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ]] - - [[0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0.05 0. ... 0. 0. 0. ]]] -ir 8 [[[0. 0.0667 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ]] - - [[0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ]] - - [[0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0.0667 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ]] - - [[0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ]]] -ir 9 [[[0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ]] - - [[0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ]] - - [[0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0.0833 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ]] - - [[0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ]] - - [[0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0.0833 0. ... 0. 0. 0. ]]] -l ml 1 0 -ir 0 [[[ 0. 0. 0. 0. 0. 0. 0. -0. 0. 0. 0. 0. 0. 0. -0. 0. 0. 0. -0. 0. 0. 0. -0. -0. 0. 0. 0. -0. -0. -0. 0. 0. 0. 0. -0. 0. 0. -0. 0. 0. 0. 0. 0. -0. 0. 0. 0. -0. 0. 0. 0. 0. -0. 0. 0. 0. 0. -0. -0. 0. 0. 0. -0. -0. 0. 0. 0. 0. -0. -0. 0. 0. -0. 0. 0. 0. 0. 0. -0. 0. 0. 0. -0. -0. -0. 0. 0. -0. -0. -0. 0. 0. 0. 0. -0. 0. 0. -0. -0. -0. 0. 0. -0. -0. 0. 0. 0. 0. -0. 0. 0. 0. 0. 0. -0. 0. 0. 0. -0. -0. 0. 0. 0. -0. 0. 0. 0. 0. 0. 0. 0. 0. 0. -0. 0. 0. 0. 0. -0. 0. 0. 0. -0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. -0. 0. 0. 0. -0. -0. 0. 0. 0. -0. -0. -0. 0. 0. 0. -0. -0. 0. 0. -0. -0. -0. 0. 0. -0. -0. -0. 0. 0. 0. 0. 0. 0. 0. -0. -0. -0. 0. 0. 0. 0. -0. 0. 0. -0. -0. -0. 0. 0. 0. -0. 0. 0. 0. 0. 0. 0. 0. 0. -0. 0. -0. 0. 0. 0. 0. -0. 0. 0. 0. 0. 0. 0. 0. 0. 0. -0. 0. 0. -0. 0. -0. 0. 0. 0. 0. 0. 0. 0. -0. 0. 0. 0. 0. -0. 0. 0. 0. 0. -0. 0. 0. 0. 0. -0. -0. -0. 0. 0. 0. -0. -0. 0. 0. -0. 0. 0. 0. 0. -0. 0. -0. 0. 0. 0. -0. 0. 0. 0. -0. -0. 0. 0. 0. 0. 0. 0. 0. 0. -0. 0. 0. 0. 0. 0. 0. 0.]]] -ir 1 [[[ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ]] - - [[ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. -0.05 0. ] - [ 0. 0. 0. ... 0. 0. 0. ]] - - [[ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. -0.05 0. ]]] -ir 2 [[[ 0. 0. 0. ... 0. -0.05 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ]] - - [[ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ]] - - [[ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. -0.05 0. ]]] -ir 3 [[[0. 0. 0. ... 0. 0.0667 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ]] - - [[0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ]] - - [[0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0.0667 0. ] - [0. 0. 0. ... 0. 0. 0. ]] - - [[0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ]]] -ir 4 [[[ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ]] - - [[ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ]] - - [[ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. -0.0833 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ]] - - [[ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ]] - - [[ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. -0.0833 0. ]]] -ir 5 [[[ 0. 0. 0. 0.0167 0. 0. 0. -0. -0.0167 0. 0. 0. -0.0142 -0.0052 0.0071 0. 0. 0.0142 0.0052 -0.0071 0. 0. -0. -0.0052 -0.0159 0. 0. 0. 0.0052 0.0159 0. 0. 0. -0.0135 0.0098 0. 0. -0. -0.0135 -0.0098 0. 0. -0. 0.0052 -0.0159 0. 0. 0. -0.0052 0.0159 0. 0. -0.0142 0.0052 0.0071 0. 0. 0.0142 -0.0052 -0.0071 0. 0. 0.0088 0.0135 -0.0044 0. 0. -0.0088 0.0135 0.0044 0. 0. 0.0088 -0.0135 -0.0044 0. 0. -0.0088 -0.0083 -0.0115 0. 0. 0.0088 0.0083 0.0115 0. 0. -0.0088 0. 0.0142 0. 0. -0.0142 -0.0083 -0.0027 0. 0. 0.0142 0.0083 0.0027 0. 0. -0. 0.0135 -0.0098 0. 0. -0.0142 0. -0.0088 0. 0. 0.0142 0. 0.0088 0. 0. 0. 0.0135 0.0098 0. 0. -0.0142 0.0083 -0.0027 0. 0. 0.0142 -0.0083 0.0027 0. 0. 0.0088 0. -0.0142 0. 0. -0.0088 0.0083 -0.0115 0. 0. 0.0088 -0.0083 0.0115 0. 0. -0.0088 -0.0135 0.0044 0. 0. -0.0142 0. -0.0088 0. 0. 0.0142 0. 0.0088 0. 0. 0. 0.0135 0.0098 0. 0. -0.0142 0.0083 -0.0027 0. 0. 0.0142 -0.0083 0.0027 0. 0. 0.0088 0. -0.0142 0. 0. -0.0088 0.0083 -0.0115 0. 0. 0.0088 -0.0083 0.0115 0. 0. -0.0088 -0.0135 0.0044 0. 0. 0.0088 0.0135 -0.0044 0. 0. -0.0088 0.0135 0.0044 0. 0. 0.0088 -0.0135 -0.0044 0. 0. -0.0088 -0.0083 -0.0115 0. 0. 0.0088 0.0083 0.0115 0. 0. -0.0088 0. 0.0142 0. 0. -0.0142 -0.0083 -0.0027 0. 0. 0.0142 0.0083 0.0027 0. 0. -0. 0.0135 -0.0098 0. 0. 0. -0.0135 0.0098 0. 0. -0. -0.0135 -0.0098 0. 0. -0. 0.0052 -0.0159 0. 0. 0. -0.0052 0.0159 0. 0. -0.0142 0.0052 0.0071 0. 0. 0.0142 -0.0052 -0.0071 0. 0. -0. -0.0167 -0. 0. 0. -0.0142 -0.0052 0.0071 0. 0. 0.0142 0.0052 -0.0071 0. 0. -0. -0.0052 -0.0159 0. 0. 0. 0.0052 0.0159 0. 0. 0. 0.0167 0. ]]] -ir 6 [[[0. 0. 0. ... 0. 0.05 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ]] - - [[0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ]] - - [[0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ]]] -ir 7 [[[0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ]] - - [[0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0.05 0. ] - [0. 0. 0. ... 0. 0. 0. ]] - - [[0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ]]] -ir 8 [[[ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ]] - - [[ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. -0.0667 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ]] - - [[ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ]] - - [[ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. -0.0667 0. ]]] -ir 9 [[[0. 0. 0. ... 0. 0.0833 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ]] - - [[0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0.0833 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ]] - - [[0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ]] - - [[0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0.0833 0. ] - [0. 0. 0. ... 0. 0. 0. ]] - - [[0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ]]] -l ml 1 1 -ir 0 [[[ 0. 0. 0. 0. 0.0167 0. 0. 0.0149 -0. -0.0075 0. 0. 0.0046 -0.0159 -0.0023 0. 0. 0.0046 0.0071 0.0144 0. 0. 0.0149 0.0071 -0.0023 0. 0. -0. -0.0159 0.0052 0. 0. -0. -0.0098 -0.0135 0. 0. -0. 0.0098 -0.0135 0. 0. -0. 0.0159 0.0052 0. 0. 0.0149 -0.0071 -0.0023 0. 0. 0.0046 -0.0071 0.0144 0. 0. 0.0046 0.0159 -0.0023 0. 0. -0.0121 0.0098 0.006 0. 0. -0.0121 -0.0098 0.006 0. 0. 0.0121 0.0044 0.0106 0. 0. 0.0121 -0.0115 -0.0009 0. 0. -0.0121 -0.0027 0.0112 0. 0. -0.0121 -0.0088 -0.0075 0. 0. 0.0046 -0.0027 -0.0158 0. 0. 0.0046 -0.0115 0.0112 0. 0. 0.0149 0.0044 0.006 0. 0. 0.0046 0.0142 -0.0075 0. 0. 0.0046 -0.0142 -0.0075 0. 0. 0.0149 -0.0044 0.006 0. 0. 0.0046 0.0115 0.0112 0. 0. 0.0046 0.0027 -0.0158 0. 0. -0.0121 0.0088 -0.0075 0. 0. -0.0121 0.0027 0.0112 0. 0. 0.0121 0.0115 -0.0009 0. 0. 0.0121 -0.0044 0.0106 0. 0. -0.0046 -0.0142 0.0075 0. 0. -0.0046 0.0142 0.0075 0. 0. -0.0149 0.0044 -0.006 0. 0. -0.0046 -0.0115 -0.0112 0. 0. -0.0046 -0.0027 0.0158 0. 0. 0.0121 -0.0088 0.0075 0. 0. 0.0121 -0.0027 -0.0112 0. 0. -0.0121 -0.0115 0.0009 0. 0. -0.0121 0.0044 -0.0106 0. 0. 0.0121 -0.0098 -0.006 0. 0. 0.0121 0.0098 -0.006 0. 0. -0.0121 -0.0044 -0.0106 0. 0. -0.0121 0.0115 0.0009 0. 0. 0.0121 0.0027 -0.0112 0. 0. 0.0121 0.0088 0.0075 0. 0. -0.0046 0.0027 0.0158 0. 0. -0.0046 0.0115 -0.0112 0. 0. -0.0149 -0.0044 -0.006 0. 0. 0. 0.0098 0.0135 0. 0. 0. -0.0098 0.0135 0. 0. 0. -0.0159 -0.0052 0. 0. -0.0149 0.0071 0.0023 0. 0. -0.0046 0.0071 -0.0144 0. 0. -0.0046 -0.0159 0.0023 0. 0. -0.0149 0. 0.0075 0. 0. -0.0046 0.0159 0.0023 0. 0. -0.0046 -0.0071 -0.0144 0. 0. -0.0149 -0.0071 0.0023 0. 0. 0. 0.0159 -0.0052 0. 0. 0. 0. -0.0167]]] -ir 1 [[[ 0. 0. 0. ... 0. 0. -0.05] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ]] - - [[ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... -0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ]] - - [[ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... -0. 0. 0. ]]] -ir 2 [[[ 0. 0. 0. ... -0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ]] - - [[ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. -0.05] - [ 0. 0. 0. ... 0. 0. 0. ]] - - [[ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... -0. 0. 0. ]]] -ir 3 [[[ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ]] - - [[ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... -0. 0. 0.0667] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ]] - - [[ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ]] - - [[ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... -0. 0. 0.0667]]] -ir 4 [[[ 0. 0. 0. ... 0. 0. -0.0833] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ]] - - [[ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. -0.0833] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ]] - - [[ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... -0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ]] - - [[ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. -0.0833] - [ 0. 0. 0. ... 0. 0. 0. ]] - - [[ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... -0. 0. 0. ]]] -ir 5 [[[ 0. 0. 0. 0. 0. 0. 0. 0. -0. -0. 0. 0. -0. 0. 0. 0. 0. 0. 0. -0. 0. 0. 0. -0. -0. 0. 0. 0. 0. -0. 0. 0. -0. 0. -0. 0. 0. -0. 0. -0. 0. 0. 0. -0. 0. 0. 0. -0. -0. 0. 0. 0. 0. 0. 0. 0. 0. 0. -0. 0. 0. 0. 0. -0. 0. 0. 0. 0. 0. 0. 0. 0. -0. -0. 0. 0. 0. -0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. -0. 0. 0. 0. 0. -0. 0. 0. 0. 0. 0. -0. -0. 0. 0. 0. -0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. -0. 0. 0. -0. -0. 0. 0. 0. -0. -0. 0. 0. 0. -0. -0. -0. 0. 0. 0. -0. 0. 0. 0. -0. -0. -0. 0. 0. -0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. -0. 0. 0. 0. 0. 0. -0. 0. 0. -0. 0. 0. 0. 0. -0. 0. 0. 0. 0. 0. -0. -0. 0. 0. -0. 0. 0. 0. 0. -0. 0. -0. 0. 0. 0. -0. 0. 0. 0. 0. 0. 0. 0. 0. 0. -0. 0. 0. 0. 0. -0. 0. 0. 0. 0. 0. 0. 0. 0. -0. -0. 0. 0. 0. 0. 0. 0. 0. 0. -0. 0. 0. 0. 0. 0. -0. 0. 0. 0. 0. -0. -0. 0. 0. 0. 0. -0. 0. 0. -0. 0. -0. 0. 0. -0. -0. 0. 0. 0. 0. 0. 0. 0. 0. 0. -0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. -0. 0. 0. 0. -0. 0. 0. 0. 0. 0. 0. 0. 0. 0. -0. 0. 0. 0. 0. 0. -0. 0. 0. 0. 0. 0.]]] -ir 6 [[[ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ]] - - [[ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... -0. 0. 0.05] - [ 0. 0. 0. ... 0. 0. 0. ]] - - [[ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... -0. 0. 0.05]]] -ir 7 [[[ 0. 0. 0. ... -0. 0. 0.05] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ]] - - [[ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ]] - - [[ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... -0. 0. 0.05]]] -ir 8 [[[ 0. 0. 0. ... 0. 0. -0.0667] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ]] - - [[ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... -0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ]] - - [[ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. -0.0667] - [ 0. 0. 0. ... 0. 0. 0. ]] - - [[ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... -0. 0. 0. ]]] -ir 9 [[[ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ]] - - [[ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ]] - - [[ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... -0. 0. 0.0833] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ]] - - [[ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ]] - - [[ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... -0. 0. 0.0833]]] -l ml 1 2 -ir 0 [[[ 0. 0. 0.0167 0. 0. 0. 0. 0.0075 0. 0.0149 0. 0. 0.0075 -0. 0.0149 0. 0. 0.0075 -0.0142 0.0046 0. 0. 0.0075 -0.0142 0.0046 0. 0. 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0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0.2236 ... 0.2236 0. 0. ]] -[[ 0.2582 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - ... - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0.2582 ... -0.2582 0. -0. ] - [ 0. 0. 0. ... 0. 0. 0. ]] -[[0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0.2887 0. 0. ... 0. 0. 0. ] - ... - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0.2887 ... 0.2887 0. 0. ]] -looping over irreps -looping over irreps -looping over irreps -Initial Orbital GWH Guess -[array([-5003.2086, -147.3021, 406.3295, 3060.1798]), array([-134.9154, -134.9154, -134.9154, -43.8784, -43.8784, -43.8784, -20.0445, -20.0445, -20.0445, -12.242 , -12.242 , -12.242 , -5.5607, -5.5607, -5.5607, -2.4701, -2.4701, -2.4701]), array([-106.7328, -106.7328, -106.7328, -36.2969, -36.2969, -36.2969, -8.7753, -8.7753, -8.7753, -3.9675, -3.9675, -3.9675, -2.3803, -2.3803, -2.3803, -0.5004, -0.5004, -0.5004]), array([-939.11 , -939.11 , -939.11 , -939.11 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, 338.789 , 338.789 , 581.4251, 581.4251, 581.4251, 581.4251, 581.4251]), array([-1.6174]), array([-2814.585 , -2814.585 , -2814.585 , -499.8482, -499.8482, -499.8482, -243.8381, -243.8381, -243.8381, -73.1361, -73.1361, -73.1361, -26.8334, -26.8334, -26.8334, 47.2776, 47.2776, 47.2776, 118.8685, 118.8685, 118.8685, 282.8886, 282.8886, 282.8886, 1573.4716, 1573.4716, 1573.4716]), array([-996.2731, -996.2731, -996.2731, -322.1318, -322.1318, -322.1318, -100.4265, -100.4265, -100.4265, -76.5728, -76.5728, -76.5728, -45.6094, -45.6094, -45.6094, 2.4636, 2.4636, 2.4636, 62.7965, 62.7965, 62.7965, 84.6508, 84.6508, 84.6508, 335.0523, 335.0523, 335.0523]), array([-460.3157, -460.3157, -460.3157, -460.3157, -119.9147, -119.9147, -119.9147, -119.9147, -85.1402, -85.1402, -85.1402, -85.1402, -61.7202, -61.7202, -61.7202, -61.7202, -26.8179, -26.8179, -26.8179, -26.8179, -16.8386, -16.8386, -16.8386, -16.8386, -9.3026, -9.3026, -9.3026, -9.3026, -2.0697, -2.0697, -2.0697, -2.0697, 5.4638, 5.4638, 5.4638, 5.4638, 86.7126, 86.7126, 86.7126, 86.7126]), array([-169.424 , -169.424 , -169.424 , -169.424 , -169.424 , -119.268 , -119.268 , -119.268 , -119.268 , -119.268 , -60.2375, -60.2375, -60.2375, -60.2375, -60.2375, -39.1997, -39.1997, -39.1997, -39.1997, -39.1997, -25.6177, -25.6177, -25.6177, -25.6177, -25.6177, -23.1194, -23.1194, -23.1194, -23.1194, -23.1194, -16.9773, -16.9773, -16.9773, -16.9773, -16.9773, -9.8082, -9.8082, -9.8082, -9.8082, -9.8082, -7.7409, -7.7409, -7.7409, -7.7409, -7.7409, -3.5342, -3.5342, -3.5342, -3.5342, -3.5342, -2.0755, -2.0755, -2.0755, -2.0755, -2.0755])] -Repacking and symmetry blocking ERI -Finished repack 323.543 -Starting SCF Iterations -Traceback (most recent call last): - File "hf.py", line 612, in - F = build_fock_blocky_sym(H, D, repacked_bigERI, repacked_bigERI_swapped, nbfxns) - File "hf.py", line 157, in build_fock_blocky_sym - ji = np.einsum('pr,r->p', repacked_bigERI[b], oned_d_s) - File "<__array_function__ internals>", line 5, in einsum - File "/home/vulcan/nlk36701/.conda/envs/helpme/lib/python3.8/site-packages/numpy/core/einsumfunc.py", line 1350, in einsum - return c_einsum(*operands, **kwargs) -ValueError: operands could not be broadcast together with remapped shapes [original->remapped]: (16,1260)->(16,1260) (4900,)->(4900) diff --git a/rhf/tz_benzene b/rhf/tz_benzene deleted file mode 100644 index 8783eb9..0000000 --- a/rhf/tz_benzene +++ /dev/null @@ -1,19560 +0,0 @@ -do the thing - => Loading Basis Set <= - - Name: CC-PVTZ - Role: ORBITAL - Keyword: BASIS - atoms 1-6 entry C line 186 file /home/vulcan/nlk36701/.conda/envs/helpme/share/psi4/basis/cc-pvtz.gbs - atoms 7-12 entry H line 23 file /home/vulcan/nlk36701/.conda/envs/helpme/share/psi4/basis/cc-pvtz.gbs - -MolSym Molecule: - C 2.64096559 0.00000000 0.00000000 - C 1.32048279 2.28714329 0.00000000 - C -1.32048279 2.28714329 0.00000000 - C -2.64096559 -0.00000000 0.00000000 - C -1.32048279 -2.28714329 0.00000000 - C 1.32048279 -2.28714329 0.00000000 - H 4.68777554 0.00000000 0.00000000 - H 2.34388777 4.05973271 0.00000000 - H -2.34388777 4.05973271 0.00000000 - H -4.68777554 0.00000000 0.00000000 - H -2.34388777 -4.05973271 0.00000000 - H 2.34388777 -4.05973271 0.00000000 - -[ 2.64097, 4.04281e-17, 0 ] -[ 1.32048, 2.28714, 0 ] -[ -1.32048, 2.28714, 0 ] -[ -2.64097, -4.04281e-17, 0 ] -[ -1.32048, -2.28714, 0 ] -[ 1.32048, -2.28714, 0 ] -[ 4.68778, 7.17609e-17, 0 ] -[ 2.34389, 4.05973, 0 ] -[ -2.34389, 4.05973, 0 ] -[ -4.68778, -7.17609e-17, 0 ] -[ -2.34389, -4.05973, 0 ] -[ 2.34389, -4.05973, 0 ] -0 -0 -0 -0 -1 -1 -1 -2 -2 -3 -0 -0 -0 -0 -1 -1 -1 -2 -2 -3 -0 -0 -0 -0 -1 -1 -1 -2 -2 -3 -0 -0 -0 -0 -1 -1 -1 -2 -2 -3 -0 -0 -0 -0 -1 -1 -1 -2 -2 -3 -0 -0 -0 -0 -1 -1 -1 -2 -2 -3 -0 -0 -0 -1 -1 -2 -0 -0 -0 -1 -1 -2 -0 -0 -0 -1 -1 -2 -0 -0 -0 -1 -1 -2 -0 -0 -0 -1 -1 -2 -0 -0 -0 -1 -1 -2 -the outers [[0, 0, 0, 0, 1, 1, 1, 2, 2, 3], [0, 0, 0, 0, 1, 1, 1, 2, 2, 3], [0, 0, 0, 0, 1, 1, 1, 2, 2, 3], [0, 0, 0, 0, 1, 1, 1, 2, 2, 3], [0, 0, 0, 0, 1, 1, 1, 2, 2, 3], [0, 0, 0, 0, 1, 1, 1, 2, 2, 3], [0, 0, 0, 1, 1, 2], [0, 0, 0, 1, 1, 2], [0, 0, 0, 1, 1, 2], [0, 0, 0, 1, 1, 2], [0, 0, 0, 1, 1, 2], [0, 0, 0, 1, 1, 2]] -Inside psi4_order -[30, 30, 30, 30, 30, 30, 14, 14, 14, 14, 14, 14] -[[0, 0, 0, 0, 1, 1, 1, 2, 2, 3], [0, 0, 0, 0, 1, 1, 1, 2, 2, 3], [0, 0, 0, 0, 1, 1, 1, 2, 2, 3], [0, 0, 0, 0, 1, 1, 1, 2, 2, 3], [0, 0, 0, 0, 1, 1, 1, 2, 2, 3], [0, 0, 0, 0, 1, 1, 1, 2, 2, 3], [0, 0, 0, 1, 1, 2], [0, 0, 0, 1, 1, 2], [0, 0, 0, 1, 1, 2], [0, 0, 0, 1, 1, 2], [0, 0, 0, 1, 1, 2], [0, 0, 0, 1, 1, 2]] -l 0 -no change -l 0 -no change -l 0 -no change -l 0 -no change -l 1 -l 1 -l 1 -l 2 -l 2 -l 3 -l 0 -no change -l 0 -no change -l 0 -no change -l 0 -no change -l 1 -l 1 -l 1 -l 2 -l 2 -l 3 -l 0 -no change -l 0 -no change -l 0 -no change -l 0 -no change -l 1 -l 1 -l 1 -l 2 -l 2 -l 3 -l 0 -no change -l 0 -no change -l 0 -no change -l 0 -no change -l 1 -l 1 -l 1 -l 2 -l 2 -l 3 -l 0 -no change -l 0 -no change -l 0 -no change -l 0 -no change -l 1 -l 1 -l 1 -l 2 -l 2 -l 3 -l 0 -no change -l 0 -no change -l 0 -no change -l 0 -no change -l 1 -l 1 -l 1 -l 2 -l 2 -l 3 -l 0 -no change -l 0 -no change -l 0 -no change -l 1 -l 1 -l 2 -l 0 -no change -l 0 -no change -l 0 -no change -l 1 -l 1 -l 2 -l 0 -no change -l 0 -no change -l 0 -no change -l 1 -l 1 -l 2 -l 0 -no change -l 0 -no change -l 0 -no change -l 1 -l 1 -l 2 -l 0 -no change -l 0 -no change -l 0 -no change -l 1 -l 1 -l 2 -l 0 -no change -l 0 -no change -l 0 -no change -l 1 -l 1 -l 2 -pp [0] -pp [1] -pp [2] -pp [3] -pp [5, 6, 4] -pp [8, 9, 7] -pp [11, 12, 10] -pp [15, 16, 14, 17, 13] -pp [20, 21, 19, 22, 18] -pp [26, 27, 25, 28, 24, 29, 23] -pp [30] -pp [31] -pp [32] -pp [33] -pp [35, 36, 34] -pp [38, 39, 37] -pp [41, 42, 40] -pp [45, 46, 44, 47, 43] -pp [50, 51, 49, 52, 48] -pp [56, 57, 55, 58, 54, 59, 53] -pp [60] -pp [61] -pp [62] -pp [63] -pp [65, 66, 64] -pp [68, 69, 67] -pp [71, 72, 70] -pp [75, 76, 74, 77, 73] -pp [80, 81, 79, 82, 78] -pp [86, 87, 85, 88, 84, 89, 83] -pp [90] -pp [91] -pp [92] -pp [93] -pp [95, 96, 94] -pp [98, 99, 97] -pp [101, 102, 100] -pp [105, 106, 104, 107, 103] -pp [110, 111, 109, 112, 108] -pp [116, 117, 115, 118, 114, 119, 113] -pp [120] -pp [121] -pp [122] -pp [123] -pp [125, 126, 124] -pp [128, 129, 127] -pp [131, 132, 130] -pp [135, 136, 134, 137, 133] -pp [140, 141, 139, 142, 138] -pp [146, 147, 145, 148, 144, 149, 143] -pp [150] -pp [151] -pp [152] -pp [153] -pp [155, 156, 154] -pp [158, 159, 157] -pp [161, 162, 160] -pp [165, 166, 164, 167, 163] -pp [170, 171, 169, 172, 168] -pp [176, 177, 175, 178, 174, 179, 173] -pp [180] -pp [181] -pp [182] -pp [184, 185, 183] -pp [187, 188, 186] -pp [191, 192, 190, 193, 189] -pp [194] -pp [195] -pp [196] -pp [198, 199, 197] -pp [201, 202, 200] -pp [205, 206, 204, 207, 203] -pp [208] -pp [209] -pp [210] -pp [212, 213, 211] -pp [215, 216, 214] -pp [219, 220, 218, 221, 217] -pp [222] -pp [223] -pp [224] -pp [226, 227, 225] -pp [229, 230, 228] -pp [233, 234, 232, 235, 231] -pp [236] -pp [237] -pp [238] -pp [240, 241, 239] -pp [243, 244, 242] -pp [247, 248, 246, 249, 245] -pp [250] -pp [251] -pp [252] -pp [254, 255, 253] -pp [257, 258, 256] -pp [261, 262, 260, 263, 259] -This is the PP -[0, 1, 2, 3, 5, 6, 4, 8, 9, 7, 11, 12, 10, 15, 16, 14, 17, 13, 20, 21, 19, 22, 18, 26, 27, 25, 28, 24, 29, 23, 30, 31, 32, 33, 35, 36, 34, 38, 39, 37, 41, 42, 40, 45, 46, 44, 47, 43, 50, 51, 49, 52, 48, 56, 57, 55, 58, 54, 59, 53, 60, 61, 62, 63, 65, 66, 64, 68, 69, 67, 71, 72, 70, 75, 76, 74, 77, 73, 80, 81, 79, 82, 78, 86, 87, 85, 88, 84, 89, 83, 90, 91, 92, 93, 95, 96, 94, 98, 99, 97, 101, 102, 100, 105, 106, 104, 107, 103, 110, 111, 109, 112, 108, 116, 117, 115, 118, 114, 119, 113, 120, 121, 122, 123, 125, 126, 124, 128, 129, 127, 131, 132, 130, 135, 136, 134, 137, 133, 140, 141, 139, 142, 138, 146, 147, 145, 148, 144, 149, 143, 150, 151, 152, 153, 155, 156, 154, 158, 159, 157, 161, 162, 160, 165, 166, 164, 167, 163, 170, 171, 169, 172, 168, 176, 177, 175, 178, 174, 179, 173, 180, 181, 182, 184, 185, 183, 187, 188, 186, 191, 192, 190, 193, 189, 194, 195, 196, 198, 199, 197, 201, 202, 200, 205, 206, 204, 207, 203, 208, 209, 210, 212, 213, 211, 215, 216, 214, 219, 220, 218, 221, 217, 222, 223, 224, 226, 227, 225, 229, 230, 228, 233, 234, 232, 235, 231, 236, 237, 238, 240, 241, 239, 243, 244, 242, 247, 248, 246, 249, 245, 250, 251, 252, 254, 255, 253, 257, 258, 256, 261, 262, 260, 263, 259] -did we reorder? -Generating symmetry operations in RSH basis -[ -Symbol: E: [[ 1.00000 0.00000 0.00000],[ 0.00000 1.00000 0.00000],[ 0.00000 0.00000 1.00000]], -Symbol: sigma_h: [[ 1.00000 0.00000 0.00000],[ 0.00000 1.00000 0.00000],[ 0.00000 0.00000 -1.00000]], -Symbol: i: [[-1.00000 -0.00000 -0.00000],[-0.00000 -1.00000 -0.00000],[-0.00000 -0.00000 -1.00000]], -Symbol: C_6^1: [[ 0.50000 -0.86603 0.00000],[ 0.86603 0.50000 0.00000],[ 0.00000 0.00000 1.00000]], -Symbol: C_3^1: [[-0.50000 -0.86603 0.00000],[ 0.86603 -0.50000 0.00000],[ 0.00000 0.00000 1.00000]], -Symbol: C_2^1: [[-1.00000 -0.00000 0.00000],[ 0.00000 -1.00000 0.00000],[ 0.00000 0.00000 1.00000]], -Symbol: C_3^2: [[-0.50000 0.86603 0.00000],[-0.86603 -0.50000 0.00000],[ 0.00000 0.00000 1.00000]], -Symbol: C_6^5: [[ 0.50000 0.86603 0.00000],[-0.86603 0.50000 0.00000],[ 0.00000 0.00000 1.00000]], -Symbol: C_2'(1): [[ 1.00000 0.00000 0.00000],[ 0.00000 -1.00000 -0.00000],[ 0.00000 0.00000 -1.00000]], -Symbol: C_2'(2): [[-0.50000 0.86603 0.00000],[ 0.86603 0.50000 -0.00000],[-0.00000 0.00000 -1.00000]], -Symbol: C_2'(3): [[-0.50000 -0.86603 0.00000],[-0.86603 0.50000 0.00000],[-0.00000 -0.00000 -1.00000]], -Symbol: C_2''(1): [[ 0.50000 0.86603 0.00000],[ 0.86603 -0.50000 -0.00000],[-0.00000 0.00000 -1.00000]], -Symbol: C_2''(2): [[-1.00000 0.00000 0.00000],[ 0.00000 1.00000 -0.00000],[-0.00000 0.00000 -1.00000]], -Symbol: C_2''(3): [[ 0.50000 -0.86603 0.00000],[-0.86603 -0.50000 0.00000],[-0.00000 -0.00000 -1.00000]], -Symbol: S_6^1: [[ 0.50000 -0.86603 0.00000],[ 0.86603 0.50000 0.00000],[ 0.00000 0.00000 -1.00000]], -Symbol: S_3^1: [[-0.50000 -0.86603 0.00000],[ 0.86603 -0.50000 0.00000],[ 0.00000 0.00000 -1.00000]], -Symbol: S_3^5: [[-0.50000 0.86603 0.00000],[-0.86603 -0.50000 0.00000],[ 0.00000 0.00000 -1.00000]], -Symbol: S_6^5: [[ 0.50000 0.86603 0.00000],[-0.86603 0.50000 0.00000],[ 0.00000 0.00000 -1.00000]], -Symbol: sigma_v(1): [[ 1.00000 0.00000 -0.00000],[ 0.00000 -1.00000 0.00000],[-0.00000 0.00000 1.00000]], -Symbol: sigma_v(2): [[-0.50000 0.86603 -0.00000],[ 0.86603 0.50000 0.00000],[-0.00000 0.00000 1.00000]], -Symbol: sigma_v(3): [[-0.50000 -0.86603 0.00000],[-0.86603 0.50000 0.00000],[ 0.00000 0.00000 1.00000]], -Symbol: sigma_d(1): [[ 0.50000 0.86603 -0.00000],[ 0.86603 -0.50000 0.00000],[-0.00000 0.00000 1.00000]], -Symbol: sigma_d(2): [[-1.00000 0.00000 -0.00000],[ 0.00000 1.00000 0.00000],[-0.00000 0.00000 1.00000]], -Symbol: sigma_d(3): [[ 0.50000 -0.86603 0.00000],[-0.86603 -0.50000 0.00000],[ 0.00000 0.00000 1.00000]]] -l m1 m2 2 -2 -2 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -cond 2 p 1.0 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -cond 2 p 1.0 -cond 5 v 2.0 -u v w 0.0 1.0 -0.0 -l m1 m2 2 -2 -1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 2 -2 0 -cond 3 p 0.0 -cond 3 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 2 -2 1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 2 -2 2 -cond 1 p 0.0 -cond 1 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -cond 2 p 0.0 -l m1 m2 2 -1 -2 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -cond 2 p 0.0 -cond 3 v 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p 1.0 -l m1 m2 2 -1 -1 -cond 3 p 0.0 -cond 3 v 0.0 -u v w 1.0 0.0 -0.0 -cond 3 p 0.0 -l m1 m2 2 -1 0 -cond 3 p 0.0 -cond 3 v 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p 0.0 -l m1 m2 2 -1 1 -cond 3 p 0.0 -cond 3 v 0.0 -u v w 0.0 0.0 -0.0 -cond 1 p 0.0 -l m1 m2 2 -1 2 -cond 1 p 0.0 -cond 3 v 0.0 -u v w 0.0 0.0 -0.0 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -cond 2 p 0.0 -l m1 m2 2 0 -2 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -cond 2 p 0.0 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -cond 2 p 0.0 -cond 1 v 0.0 -u v w 0.0 -0.0 -0.0 -cond 3 p 0.0 -l m1 m2 2 0 -1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 1 v 0.0 -u v w 0.0 -0.0 -0.0 -cond 3 p 1.0 -l m1 m2 2 0 0 -cond 3 p 0.0 -cond 3 p 0.0 -cond 1 v 0.0 -u v w 1.0 -0.0 -0.0 -cond 3 p 0.0 -l m1 m2 2 0 1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 1 v 0.0 -u v w 0.0 -0.0 -0.0 -cond 1 p 0.0 -l m1 m2 2 0 2 -cond 1 p 1.0 -cond 1 p -1.0 -cond 1 v 0.0 -u v w 0.0 -0.0 -0.0 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -cond 2 p 0.0 -l m1 m2 2 1 -2 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -cond 2 p 0.0 -cond 2 v 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p 0.0 -l m1 m2 2 1 -1 -cond 3 p 0.0 -cond 2 v 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p 0.0 -l m1 m2 2 1 0 -cond 3 p 0.0 -cond 2 v 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p 1.0 -l m1 m2 2 1 1 -cond 3 p 0.0 -cond 2 v 0.0 -u v w 1.0 0.0 -0.0 -cond 1 p 0.0 -l m1 m2 2 1 2 -cond 1 p 0.0 -cond 2 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 2 2 -2 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -cond 2 p 0.0 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -cond 2 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 2 2 -1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 2 2 0 -cond 3 p 0.0 -cond 3 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 2 2 1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 2 2 2 -cond 1 p 1.0 -cond 1 p -1.0 -cond 4 v 2.0 -u v w 0.0 1.0 -0.0 -l m1 m2 3 -3 -3 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0. 0. 0.] - [0. 1. 0. 0. 0.] - [0. 0. 1. 0. 0.] - [0. 0. 0. 1. 0.] - [0. 0. 0. 0. 1.]] -cond 2 p 1.0 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0. 0. 0.] - [0. 1. 0. 0. 0.] - [0. 0. 1. 0. 0.] - [0. 0. 0. 1. 0.] - [0. 0. 0. 0. 1.]] -cond 2 p 1.0 -cond 5 v 2.0 -u v w 0.0 1.0 -0.0 -l m1 m2 3 -3 -2 -cond 3 p 0.0 -cond 3 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 3 -3 -1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 3 -3 0 -cond 3 p 0.0 -cond 3 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 3 -3 1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 3 -3 2 -cond 3 p 0.0 -cond 3 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 3 -3 3 -cond 1 p 0.0 -cond 1 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0. 0. 0.] - [0. 1. 0. 0. 0.] - [0. 0. 1. 0. 0.] - [0. 0. 0. 1. 0.] - [0. 0. 0. 0. 1.]] -cond 2 p 0.0 -l m1 m2 3 -2 -3 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0. 0. 0.] - [0. 1. 0. 0. 0.] - [0. 0. 1. 0. 0.] - [0. 0. 0. 1. 0.] - [0. 0. 0. 0. 1.]] -cond 2 p 0.0 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0. 0. 0.] - [0. 1. 0. 0. 0.] - [0. 0. 1. 0. 0.] - [0. 0. 0. 1. 0.] - [0. 0. 0. 0. 1.]] -cond 2 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p 1.0 -l m1 m2 3 -2 -2 -cond 3 p 0.0 -cond 3 p 0.0 -cond 5 v 0.0 -u v w 1.0 0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 -2 -1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 -2 0 -cond 3 p 0.0 -cond 3 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 -2 1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 -2 2 -cond 3 p 0.0 -cond 3 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -cond 1 p 0.0 -l m1 m2 3 -2 3 -cond 1 p 0.0 -cond 1 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0. 0. 0.] - [0. 1. 0. 0. 0.] - [0. 0. 1. 0. 0.] - [0. 0. 0. 1. 0.] - [0. 0. 0. 0. 1.]] -cond 2 p 0.0 -l m1 m2 3 -1 -3 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0. 0. 0.] - [0. 1. 0. 0. 0.] - [0. 0. 1. 0. 0.] - [0. 0. 0. 1. 0.] - [0. 0. 0. 0. 1.]] -cond 2 p 0.0 -cond 3 v 0.0 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0. 0. 0.] - [0. 1. 0. 0. 0.] - [0. 0. 1. 0. 0.] - [0. 0. 0. 1. 0.] - [0. 0. 0. 0. 1.]] -cond 2 p 1.0 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0. 0. 0.] - [0. 1. 0. 0. 0.] - [0. 0. 1. 0. 0.] - [0. 0. 0. 1. 0.] - [0. 0. 0. 0. 1.]] -cond 2 p 1.0 -u v w 0.0 0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 -1 -2 -cond 3 p 0.0 -cond 3 v 0.0 -cond 3 p 0.0 -cond 3 p 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p 1.0 -l m1 m2 3 -1 -1 -cond 3 p 0.0 -cond 3 v 0.0 -cond 3 p 0.0 -cond 3 p 0.0 -u v w 1.0 0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 -1 0 -cond 3 p 0.0 -cond 3 v 0.0 -cond 3 p 0.0 -cond 3 p 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 -1 1 -cond 3 p 0.0 -cond 3 v 0.0 -cond 3 p 0.0 -cond 3 p 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 -1 2 -cond 3 p 0.0 -cond 3 v 0.0 -cond 3 p 0.0 -cond 3 p 0.0 -u v w 0.0 0.0 -0.0 -cond 1 p 0.0 -l m1 m2 3 -1 3 -cond 1 p 0.0 -cond 3 v 0.0 -cond 1 p 0.0 -cond 1 p 0.0 -u v w 0.0 0.0 -0.0 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0. 0. 0.] - [0. 1. 0. 0. 0.] - [0. 0. 1. 0. 0.] - [0. 0. 0. 1. 0.] - [0. 0. 0. 0. 1.]] -cond 2 p 0.0 -l m1 m2 3 0 -3 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0. 0. 0.] - [0. 1. 0. 0. 0.] - [0. 0. 1. 0. 0.] - [0. 0. 0. 1. 0.] - [0. 0. 0. 0. 1.]] -cond 2 p 0.0 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0. 0. 0.] - [0. 1. 0. 0. 0.] - [0. 0. 1. 0. 0.] - [0. 0. 0. 1. 0.] - [0. 0. 0. 0. 1.]] -cond 2 p 0.0 -cond 1 v 0.0 -u v w 0.0 -0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 0 -2 -cond 3 p 0.0 -cond 3 p 0.0 -cond 1 v 0.0 -u v w 0.0 -0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 0 -1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 1 v 0.0 -u v w 0.0 -0.0 -0.0 -cond 3 p 1.0 -l m1 m2 3 0 0 -cond 3 p 0.0 -cond 3 p 0.0 -cond 1 v 0.0 -u v w 1.0 -0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 0 1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 1 v 0.0 -u v w 0.0 -0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 0 2 -cond 3 p 0.0 -cond 3 p 0.0 -cond 1 v 0.0 -u v w 0.0 -0.0 -0.0 -cond 1 p 0.0 -l m1 m2 3 0 3 -cond 1 p 0.0 -cond 1 p 0.0 -cond 1 v 0.0 -u v w 0.0 -0.0 -0.0 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0. 0. 0.] - [0. 1. 0. 0. 0.] - [0. 0. 1. 0. 0.] - [0. 0. 0. 1. 0.] - [0. 0. 0. 0. 1.]] -cond 2 p 0.0 -l m1 m2 3 1 -3 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0. 0. 0.] - [0. 1. 0. 0. 0.] - [0. 0. 1. 0. 0.] - [0. 0. 0. 1. 0.] - [0. 0. 0. 0. 1.]] -cond 2 p 0.0 -cond 2 v 0.0 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0. 0. 0.] - [0. 1. 0. 0. 0.] - [0. 0. 1. 0. 0.] - [0. 0. 0. 1. 0.] - [0. 0. 0. 0. 1.]] -cond 2 p 0.0 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0. 0. 0.] - [0. 1. 0. 0. 0.] - [0. 0. 1. 0. 0.] - [0. 0. 0. 1. 0.] - [0. 0. 0. 0. 1.]] -cond 2 p 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 1 -2 -cond 3 p 0.0 -cond 2 v 0.0 -cond 3 p 0.0 -cond 3 p 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 1 -1 -cond 3 p 0.0 -cond 2 v 0.0 -cond 3 p 0.0 -cond 3 p 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 1 0 -cond 3 p 0.0 -cond 2 v 0.0 -cond 3 p 0.0 -cond 3 p 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p 1.0 -l m1 m2 3 1 1 -cond 3 p 0.0 -cond 2 v 0.0 -cond 3 p 0.0 -cond 3 p 0.0 -u v w 1.0 0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 1 2 -cond 3 p 0.0 -cond 2 v 0.0 -cond 3 p 0.0 -cond 3 p 0.0 -u v w 0.0 0.0 -0.0 -cond 1 p 0.0 -l m1 m2 3 1 3 -cond 1 p 0.0 -cond 2 v 0.0 -cond 1 p 1.0 -cond 1 p -1.0 -u v w 0.0 0.0 -0.0 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0. 0. 0.] - [0. 1. 0. 0. 0.] - [0. 0. 1. 0. 0.] - [0. 0. 0. 1. 0.] - [0. 0. 0. 0. 1.]] -cond 2 p 0.0 -l m1 m2 3 2 -3 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0. 0. 0.] - [0. 1. 0. 0. 0.] - [0. 0. 1. 0. 0.] - [0. 0. 0. 1. 0.] - [0. 0. 0. 0. 1.]] -cond 2 p 0.0 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0. 0. 0.] - [0. 1. 0. 0. 0.] - [0. 0. 1. 0. 0.] - [0. 0. 0. 1. 0.] - [0. 0. 0. 0. 1.]] -cond 2 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 2 -2 -cond 3 p 0.0 -cond 3 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 2 -1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 2 0 -cond 3 p 0.0 -cond 3 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 2 1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p 1.0 -l m1 m2 3 2 2 -cond 3 p 0.0 -cond 3 p 0.0 -cond 4 v 0.0 -u v w 1.0 0.0 -0.0 -cond 1 p 0.0 -l m1 m2 3 2 3 -cond 1 p 0.0 -cond 1 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 3 3 -3 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0. 0. 0.] - [0. 1. 0. 0. 0.] - [0. 0. 1. 0. 0.] - [0. 0. 0. 1. 0.] - [0. 0. 0. 0. 1.]] -cond 2 p 0.0 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0. 0. 0.] - [0. 1. 0. 0. 0.] - [0. 0. 1. 0. 0.] - [0. 0. 0. 1. 0.] - [0. 0. 0. 0. 1.]] -cond 2 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 3 3 -2 -cond 3 p 0.0 -cond 3 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 3 3 -1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 3 3 0 -cond 3 p 0.0 -cond 3 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 3 3 1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 3 3 2 -cond 3 p 0.0 -cond 3 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 3 3 3 -cond 1 p 1.0 -cond 1 p -1.0 -cond 4 v 2.0 -u v w 0.0 1.0 -0.0 -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[0. 0. 1.] - [1. 0. 0.] - [0. 1. 0.]] -[[1. 0. 0. 0. 0.] - [0. 1. 0. 0. 0.] - [0. 0. 1. 0. 0.] - [0. 0. 0. 1. 0.] - [0. 0. 0. 0. 1.]] -r 2 -[[1. 0. 0. 0. 0.] - [0. 1. 0. 0. 0.] - [0. 0. 1. 0. 0.] - [0. 0. 0. 1. 0.] - [0. 0. 0. 0. 1.]] -this is beeb [2, 3, 1, 4, 0] -/home/vulcan/nlk36701/github/MolSym/molsym/salcs/RSHoperations.py:78: FutureWarning: Using a non-tuple sequence for multidimensional indexing is deprecated; use `arr[tuple(seq)]` instead of `arr[seq]`. In the future this will be interpreted as an array index, `arr[np.array(seq)]`, which will result either in an error or a different result. - Rsh[r][[x for x in range(0, 2*r + 1)]] = Rsh[r][[beeb]] -[[1. 0. 0. 0. 0. 0. 0.] - [0. 1. 0. 0. 0. 0. 0.] - [0. 0. 1. 0. 0. 0. 0.] - [0. 0. 0. 1. 0. 0. 0.] - [0. 0. 0. 0. 1. 0. 0.] - [0. 0. 0. 0. 0. 1. 0.] - [0. 0. 0. 0. 0. 0. 1.]] -r 3 -[[1. 0. 0. 0. 0. 0. 0.] - [0. 1. 0. 0. 0. 0. 0.] - [0. 0. 1. 0. 0. 0. 0.] - [0. 0. 0. 1. 0. 0. 0.] - [0. 0. 0. 0. 1. 0. 0.] - [0. 0. 0. 0. 0. 1. 0.] - [0. 0. 0. 0. 0. 0. 1.]] -this is beeb [3, 4, 2, 5, 1, 6, 0] -l m1 m2 2 -2 -2 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -cond 2 p 1.0 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -cond 2 p 1.0 -cond 5 v 2.0 -u v w 0.0 1.0 -0.0 -l m1 m2 2 -2 -1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 2 -2 0 -cond 3 p 0.0 -cond 3 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 2 -2 1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 2 -2 2 -cond 1 p 0.0 -cond 1 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -cond 2 p 0.0 -l m1 m2 2 -1 -2 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -cond 2 p 0.0 -cond 3 v 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p -1.0 -l m1 m2 2 -1 -1 -cond 3 p 0.0 -cond 3 v 0.0 -u v w -1.0 0.0 -0.0 -cond 3 p -0.0 -l m1 m2 2 -1 0 -cond 3 p -0.0 -cond 3 v -0.0 -u v w -0.0 -0.0 -0.0 -cond 3 p -0.0 -l m1 m2 2 -1 1 -cond 3 p 0.0 -cond 3 v 0.0 -u v w -0.0 0.0 -0.0 -cond 1 p 0.0 -l m1 m2 2 -1 2 -cond 1 p 0.0 -cond 3 v 0.0 -u v w 0.0 0.0 -0.0 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -cond 2 p 0.0 -l m1 m2 2 0 -2 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -cond 2 p 0.0 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -cond 2 p 0.0 -cond 1 v 0.0 -u v w 0.0 -0.0 -0.0 -cond 3 p -0.0 -l m1 m2 2 0 -1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 1 v 0.0 -u v w -0.0 -0.0 -0.0 -cond 3 p 1.0 -l m1 m2 2 0 0 -cond 3 p 0.0 -cond 3 p 0.0 -cond 1 v 0.0 -u v w 1.0 -0.0 -0.0 -cond 3 p -0.0 -l m1 m2 2 0 1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 1 v 0.0 -u v w -0.0 -0.0 -0.0 -cond 1 p 0.0 -l m1 m2 2 0 2 -cond 1 p 1.0 -cond 1 p -1.0 -cond 1 v 0.0 -u v w 0.0 -0.0 -0.0 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -cond 2 p 0.0 -l m1 m2 2 1 -2 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -cond 2 p 0.0 -cond 2 v 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p -0.0 -l m1 m2 2 1 -1 -cond 3 p 0.0 -cond 2 v 0.0 -u v w -0.0 0.0 -0.0 -cond 3 p -0.0 -l m1 m2 2 1 0 -cond 3 p -0.0 -cond 2 v -0.0 -u v w -0.0 -0.0 -0.0 -cond 3 p -1.0 -l m1 m2 2 1 1 -cond 3 p 0.0 -cond 2 v 0.0 -u v w -1.0 0.0 -0.0 -cond 1 p 0.0 -l m1 m2 2 1 2 -cond 1 p 0.0 -cond 2 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 2 2 -2 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -cond 2 p 0.0 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -cond 2 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 2 2 -1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 2 2 0 -cond 3 p 0.0 -cond 3 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 2 2 1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 2 2 2 -cond 1 p 1.0 -cond 1 p -1.0 -cond 4 v 2.0 -u v w 0.0 1.0 -0.0 -l m1 m2 3 -3 -3 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0. 0. 0.] - [ 0. -1. -0. 0. 0.] - [ 0. -0. 1. -0. 0.] - [ 0. 0. -0. -1. 0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p 1.0 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0. 0. 0.] - [ 0. -1. -0. 0. 0.] - [ 0. -0. 1. -0. 0.] - [ 0. 0. -0. -1. 0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p 1.0 -cond 5 v 2.0 -u v w 0.0 1.0 -0.0 -l m1 m2 3 -3 -2 -cond 3 p 0.0 -cond 3 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 3 -3 -1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 3 -3 0 -cond 3 p 0.0 -cond 3 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 3 -3 1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 3 -3 2 -cond 3 p 0.0 -cond 3 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 3 -3 3 -cond 1 p 0.0 -cond 1 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0. 0. 0.] - [ 0. -1. -0. 0. 0.] - [ 0. -0. 1. -0. 0.] - [ 0. 0. -0. -1. 0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p 0.0 -l m1 m2 3 -2 -3 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0. 0. 0.] - [ 0. -1. -0. 0. 0.] - [ 0. -0. 1. -0. 0.] - [ 0. 0. -0. -1. 0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p 0.0 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0. 0. 0.] - [ 0. -1. -0. 0. 0.] - [ 0. -0. 1. -0. 0.] - [ 0. 0. -0. -1. 0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p -1.0 -l m1 m2 3 -2 -2 -cond 3 p 0.0 -cond 3 p 0.0 -cond 5 v 0.0 -u v w -1.0 0.0 -0.0 -cond 3 p -0.0 -l m1 m2 3 -2 -1 -cond 3 p -0.0 -cond 3 p 0.0 -cond 5 v 0.0 -u v w -0.0 0.0 -0.0 -cond 3 p -0.0 -l m1 m2 3 -2 0 -cond 3 p -0.0 -cond 3 p -0.0 -cond 5 v -0.0 -u v w -0.0 -0.0 -0.0 -cond 3 p -0.0 -l m1 m2 3 -2 1 -cond 3 p 0.0 -cond 3 p -0.0 -cond 5 v 0.0 -u v w -0.0 0.0 -0.0 -cond 3 p -0.0 -l m1 m2 3 -2 2 -cond 3 p 0.0 -cond 3 p 0.0 -cond 5 v 0.0 -u v w -0.0 0.0 -0.0 -cond 1 p 0.0 -l m1 m2 3 -2 3 -cond 1 p 0.0 -cond 1 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0. 0. 0.] - [ 0. -1. -0. 0. 0.] - [ 0. -0. 1. -0. 0.] - [ 0. 0. -0. -1. 0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p 0.0 -l m1 m2 3 -1 -3 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0. 0. 0.] - [ 0. -1. -0. 0. 0.] - [ 0. -0. 1. -0. 0.] - [ 0. 0. -0. -1. 0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p 0.0 -cond 3 v 0.0 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0. 0. 0.] - [ 0. -1. -0. 0. 0.] - [ 0. -0. 1. -0. 0.] - [ 0. 0. -0. -1. 0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p 1.0 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0. 0. 0.] - [ 0. -1. -0. 0. 0.] - [ 0. -0. 1. -0. 0.] - [ 0. 0. -0. -1. 0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p 1.0 -u v w 0.0 0.0 -0.0 -cond 3 p -0.0 -l m1 m2 3 -1 -2 -cond 3 p 0.0 -cond 3 v 0.0 -cond 3 p 0.0 -cond 3 p 0.0 -u v w -0.0 0.0 -0.0 -cond 3 p 1.0 -l m1 m2 3 -1 -1 -cond 3 p -0.0 -cond 3 v -0.0 -cond 3 p 0.0 -cond 3 p 0.0 -u v w 1.0 -0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 -1 0 -cond 3 p 0.0 -cond 3 v 0.0 -cond 3 p 0.0 -cond 3 p 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p -0.0 -l m1 m2 3 -1 1 -cond 3 p -0.0 -cond 3 v -0.0 -cond 3 p 0.0 -cond 3 p 0.0 -u v w -0.0 -0.0 -0.0 -cond 3 p -0.0 -l m1 m2 3 -1 2 -cond 3 p 0.0 -cond 3 v 0.0 -cond 3 p 0.0 -cond 3 p 0.0 -u v w -0.0 0.0 -0.0 -cond 1 p 0.0 -l m1 m2 3 -1 3 -cond 1 p 0.0 -cond 3 v 0.0 -cond 1 p 0.0 -cond 1 p 0.0 -u v w 0.0 0.0 -0.0 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0. 0. 0.] - [ 0. -1. -0. 0. 0.] - [ 0. -0. 1. -0. 0.] - [ 0. 0. -0. -1. 0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p 0.0 -l m1 m2 3 0 -3 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0. 0. 0.] - [ 0. -1. -0. 0. 0.] - [ 0. -0. 1. -0. 0.] - [ 0. 0. -0. -1. 0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p 0.0 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0. 0. 0.] - [ 0. -1. -0. 0. 0.] - [ 0. -0. 1. -0. 0.] - [ 0. 0. -0. -1. 0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p 0.0 -cond 1 v 0.0 -u v w 0.0 -0.0 -0.0 -cond 3 p -0.0 -l m1 m2 3 0 -2 -cond 3 p 0.0 -cond 3 p 0.0 -cond 1 v 0.0 -u v w -0.0 -0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 0 -1 -cond 3 p 0.0 -cond 3 p -0.0 -cond 1 v 0.0 -u v w 0.0 -0.0 -0.0 -cond 3 p -1.0 -l m1 m2 3 0 0 -cond 3 p -0.0 -cond 3 p -0.0 -cond 1 v -0.0 -u v w -1.0 0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 0 1 -cond 3 p -0.0 -cond 3 p 0.0 -cond 1 v 0.0 -u v w 0.0 -0.0 -0.0 -cond 3 p -0.0 -l m1 m2 3 0 2 -cond 3 p 0.0 -cond 3 p 0.0 -cond 1 v 0.0 -u v w -0.0 -0.0 -0.0 -cond 1 p 0.0 -l m1 m2 3 0 3 -cond 1 p 0.0 -cond 1 p 0.0 -cond 1 v 0.0 -u v w 0.0 -0.0 -0.0 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0. 0. 0.] - [ 0. -1. -0. 0. 0.] - [ 0. -0. 1. -0. 0.] - [ 0. 0. -0. -1. 0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p 0.0 -l m1 m2 3 1 -3 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0. 0. 0.] - [ 0. -1. -0. 0. 0.] - [ 0. -0. 1. -0. 0.] - [ 0. 0. -0. -1. 0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p 0.0 -cond 2 v 0.0 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0. 0. 0.] - [ 0. -1. -0. 0. 0.] - [ 0. -0. 1. -0. 0.] - [ 0. 0. -0. -1. 0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p 0.0 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0. 0. 0.] - [ 0. -1. -0. 0. 0.] - [ 0. -0. 1. -0. 0.] - [ 0. 0. -0. -1. 0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p -0.0 -l m1 m2 3 1 -2 -cond 3 p 0.0 -cond 2 v 0.0 -cond 3 p 0.0 -cond 3 p 0.0 -u v w -0.0 0.0 -0.0 -cond 3 p -0.0 -l m1 m2 3 1 -1 -cond 3 p -0.0 -cond 2 v -0.0 -cond 3 p 0.0 -cond 3 p 0.0 -u v w -0.0 -0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 1 0 -cond 3 p 0.0 -cond 2 v 0.0 -cond 3 p 0.0 -cond 3 p 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p 1.0 -l m1 m2 3 1 1 -cond 3 p -0.0 -cond 2 v -0.0 -cond 3 p 0.0 -cond 3 p 0.0 -u v w 1.0 -0.0 -0.0 -cond 3 p -0.0 -l m1 m2 3 1 2 -cond 3 p 0.0 -cond 2 v 0.0 -cond 3 p 0.0 -cond 3 p 0.0 -u v w -0.0 0.0 -0.0 -cond 1 p 0.0 -l m1 m2 3 1 3 -cond 1 p 0.0 -cond 2 v 0.0 -cond 1 p 1.0 -cond 1 p -1.0 -u v w 0.0 0.0 -0.0 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0. 0. 0.] - [ 0. -1. -0. 0. 0.] - [ 0. -0. 1. -0. 0.] - [ 0. 0. -0. -1. 0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p 0.0 -l m1 m2 3 2 -3 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0. 0. 0.] - [ 0. -1. -0. 0. 0.] - [ 0. -0. 1. -0. 0.] - [ 0. 0. -0. -1. 0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p 0.0 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0. 0. 0.] - [ 0. -1. -0. 0. 0.] - [ 0. -0. 1. -0. 0.] - [ 0. 0. -0. -1. 0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p -0.0 -l m1 m2 3 2 -2 -cond 3 p 0.0 -cond 3 p 0.0 -cond 4 v 0.0 -u v w -0.0 0.0 -0.0 -cond 3 p -0.0 -l m1 m2 3 2 -1 -cond 3 p 0.0 -cond 3 p -0.0 -cond 4 v 0.0 -u v w -0.0 0.0 -0.0 -cond 3 p -0.0 -l m1 m2 3 2 0 -cond 3 p -0.0 -cond 3 p -0.0 -cond 4 v 0.0 -u v w -0.0 0.0 -0.0 -cond 3 p -0.0 -l m1 m2 3 2 1 -cond 3 p -0.0 -cond 3 p 0.0 -cond 4 v -0.0 -u v w -0.0 -0.0 -0.0 -cond 3 p -1.0 -l m1 m2 3 2 2 -cond 3 p 0.0 -cond 3 p 0.0 -cond 4 v 0.0 -u v w -1.0 0.0 -0.0 -cond 1 p 0.0 -l m1 m2 3 2 3 -cond 1 p 0.0 -cond 1 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 3 3 -3 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0. 0. 0.] - [ 0. -1. -0. 0. 0.] - [ 0. -0. 1. -0. 0.] - [ 0. 0. -0. -1. 0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p 0.0 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0. 0. 0.] - [ 0. -1. -0. 0. 0.] - [ 0. -0. 1. -0. 0.] - [ 0. 0. -0. -1. 0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 3 3 -2 -cond 3 p 0.0 -cond 3 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 3 3 -1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 3 3 0 -cond 3 p 0.0 -cond 3 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 3 3 1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 3 3 2 -cond 3 p 0.0 -cond 3 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 3 3 3 -cond 1 p 1.0 -cond 1 p -1.0 -cond 4 v 2.0 -u v w 0.0 1.0 -0.0 -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[ 0. 0. -1.] - [ 1. 0. 0.] - [ 0. 1. 0.]] -[[ 1. 0. 0. 0. 0.] - [ 0. -1. -0. 0. 0.] - [ 0. -0. 1. -0. 0.] - [ 0. 0. -0. -1. 0.] - [ 0. 0. 0. 0. 1.]] -r 2 -[[ 1. 0. 0. 0. 0.] - [ 0. -1. -0. 0. 0.] - [ 0. -0. 1. -0. 0.] - [ 0. 0. -0. -1. 0.] - [ 0. 0. 0. 0. 1.]] -this is beeb [2, 3, 1, 4, 0] -[[ 1. 0. 0. 0. 0. 0. 0.] - [ 0. -1. 0. -0. 0. 0. 0.] - [ 0. 0. 1. 0. -0. 0. 0.] - [ 0. -0. 0. -1. 0. -0. 0.] - [ 0. 0. -0. 0. 1. 0. 0.] - [ 0. 0. 0. 0. -0. -1. 0.] - [ 0. 0. 0. 0. 0. 0. 1.]] -r 3 -[[ 1. 0. 0. 0. 0. 0. 0.] - [ 0. -1. 0. -0. 0. 0. 0.] - [ 0. 0. 1. 0. -0. 0. 0.] - [ 0. -0. 0. -1. 0. -0. 0.] - [ 0. 0. -0. 0. 1. 0. 0.] - [ 0. 0. 0. 0. -0. -1. 0.] - [ 0. 0. 0. 0. 0. 0. 1.]] -this is beeb [3, 4, 2, 5, 1, 6, 0] -l m1 m2 2 -2 -2 -rot -[[-1. -0. -0.] - [-0. -1. -0.] - [-0. -0. -1.]] -[[-1. -0. -0.] - [-0. -1. -0.] - [-0. -0. -1.]] -cond 2 p 1.0 -rot -[[-1. -0. -0.] - [-0. -1. -0.] - [-0. -0. -1.]] -[[-1. -0. -0.] - [-0. -1. -0.] - [-0. -0. -1.]] -cond 2 p 1.0 -cond 5 v 2.0 -u v w 0.0 1.0 -0.0 -l m1 m2 2 -2 -1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 2 -2 0 -cond 3 p 0.0 -cond 3 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 2 -2 1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 2 -2 2 -cond 1 p 0.0 -cond 1 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -rot -[[-1. -0. -0.] - 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[0. 1. 0.] - [0. 0. 1.]] -[[-0. 0. -1.] - [-1. 0. 0.] - [ 0. 1. -0.]] -[[-1. 0. -0. 0. -0.] - [-0. -1. 0. -0. -0.] - [-0. -0. 1. 0. 0.] - [-0. -0. -0. 1. 0.] - [-0. 0. 0. -0. 1.]] -r 2 -[[-1. 0. -0. 0. -0.] - [-0. -1. 0. -0. -0.] - [-0. -0. 1. 0. 0.] - [-0. -0. -0. 1. 0.] - [-0. 0. 0. -0. 1.]] -this is beeb [2, 3, 1, 4, 0] -[[ 1. -0. 0. -0. 0. -0. 0.] - [ 0. 1. -0. 0. -0. 0. 0.] - [ 0. 0. 1. -0. 0. 0. 0.] - [ 0. 0. 0. -1. -0. -0. -0.] - [ 0. 0. 0. 0. -1. -0. -0.] - [ 0. 0. -0. -0. 0. -1. -0.] - [ 0. -0. 0. 0. -0. 0. -1.]] -r 3 -[[ 1. -0. 0. -0. 0. -0. 0.] - [ 0. 1. -0. 0. -0. 0. 0.] - [ 0. 0. 1. -0. 0. 0. 0.] - [ 0. 0. 0. -1. -0. -0. -0.] - [ 0. 0. 0. 0. -1. -0. -0.] - [ 0. 0. -0. -0. 0. -1. -0.] - [ 0. -0. 0. 0. -0. 0. -1.]] -this is beeb [3, 4, 2, 5, 1, 6, 0] -l m1 m2 2 -2 -2 -rot -[[-0.5 0. -0.866] - [-0. -1. -0. ] - [-0.866 0. 0.5 ]] -[[-0.5 0. -0.866] - [-0. -1. -0. ] - [-0.866 0. 0.5 ]] -cond 2 p 0.5000000000000013 -rot -[[-0.5 0. -0.866] - [-0. -1. -0. ] - [-0.866 0. 0.5 ]] -[[-0.5 0. -0.866] - 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[ 0. 1. -0.] - [ 0. -0. 1.]] -[[-1. 0. 0. 0. 0.] - [ 0. -1. 0. 0. 0.] - [-0. 0. 1. -0. 0.] - [ 0. 0. -0. 1. -0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p 0.0 -l m1 m2 3 -1 -3 -rot -[[-1. 0. 0.] - [ 0. 1. -0.] - [ 0. -0. 1.]] -[[-1. 0. 0. 0. 0.] - [ 0. -1. 0. 0. 0.] - [-0. 0. 1. -0. 0.] - [ 0. 0. -0. 1. -0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p -0.0 -cond 3 v -0.0 -rot -[[-1. 0. 0.] - [ 0. 1. -0.] - [ 0. -0. 1.]] -[[-1. 0. 0. 0. 0.] - [ 0. -1. 0. 0. 0.] - [-0. 0. 1. -0. 0.] - [ 0. 0. -0. 1. -0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p -1.0 -rot -[[-1. 0. 0.] - [ 0. 1. -0.] - [ 0. -0. 1.]] -[[-1. 0. 0. 0. 0.] - [ 0. -1. 0. 0. 0.] - [-0. 0. 1. -0. 0.] - [ 0. 0. -0. 1. -0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p -1.0 -u v w 0.0 -0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 -1 -2 -cond 3 p -0.0 -cond 3 v -0.0 -cond 3 p 0.0 -cond 3 p 0.0 -u v w 0.0 -0.0 -0.0 -cond 3 p -1.0 -l m1 m2 3 -1 -1 -cond 3 p 0.0 -cond 3 v 0.0 -cond 3 p -0.0 -cond 3 p 0.0 -u v w -1.0 0.0 0.0 -cond 3 p 0.0 -l m1 m2 3 -1 0 -cond 3 p 0.0 -cond 3 v 0.0 -cond 3 p -0.0 -cond 3 p 0.0 -u v w 0.0 0.0 0.0 -cond 3 p 0.0 -l m1 m2 3 -1 1 -cond 3 p -0.0 -cond 3 v -0.0 -cond 3 p -0.0 -cond 3 p 0.0 -u v w 0.0 -0.0 0.0 -cond 3 p 0.0 -l m1 m2 3 -1 2 -cond 3 p 0.0 -cond 3 v 0.0 -cond 3 p -0.0 -cond 3 p 0.0 -u v w 0.0 0.0 0.0 -cond 1 p -0.0 -l m1 m2 3 -1 3 -cond 1 p 0.0 -cond 3 v 0.0 -cond 1 p 0.0 -cond 1 p 0.0 -u v w -0.0 0.0 -0.0 -rot -[[-1. 0. 0.] - [ 0. 1. -0.] - [ 0. -0. 1.]] -[[-1. 0. 0. 0. 0.] - [ 0. -1. 0. 0. 0.] - [-0. 0. 1. -0. 0.] - [ 0. 0. -0. 1. -0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p 0.0 -l m1 m2 3 0 -3 -rot -[[-1. 0. 0.] - [ 0. 1. -0.] - [ 0. -0. 1.]] -[[-1. 0. 0. 0. 0.] - [ 0. -1. 0. 0. 0.] - [-0. 0. 1. -0. 0.] - [ 0. 0. -0. 1. -0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p 0.0 -rot -[[-1. 0. 0.] - [ 0. 1. -0.] - [ 0. -0. 1.]] -[[-1. 0. 0. 0. 0.] - [ 0. -1. 0. 0. 0.] - [-0. 0. 1. -0. 0.] - [ 0. 0. -0. 1. -0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p 0.0 -cond 1 v 0.0 -u v w 0.0 -0.0 -0.0 -cond 3 p -0.0 -l m1 m2 3 0 -2 -cond 3 p -0.0 -cond 3 p 0.0 -cond 1 v 0.0 -u v w -0.0 -0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 0 -1 -cond 3 p -0.0 -cond 3 p -0.0 -cond 1 v -0.0 -u v w 0.0 0.0 -0.0 -cond 3 p 1.0 -l m1 m2 3 0 0 -cond 3 p 0.0 -cond 3 p 0.0 -cond 1 v 0.0 -u v w 1.0 -0.0 -0.0 -cond 3 p -0.0 -l m1 m2 3 0 1 -cond 3 p -0.0 -cond 3 p 0.0 -cond 1 v 0.0 -u v w -0.0 -0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 0 2 -cond 3 p 0.0 -cond 3 p 0.0 -cond 1 v 0.0 -u v w 0.0 -0.0 -0.0 -cond 1 p 0.0 -l m1 m2 3 0 3 -cond 1 p -0.0 -cond 1 p 0.0 -cond 1 v 0.0 -u v w 0.0 -0.0 -0.0 -rot -[[-1. 0. 0.] - [ 0. 1. -0.] - [ 0. -0. 1.]] -[[-1. 0. 0. 0. 0.] - [ 0. -1. 0. 0. 0.] - [-0. 0. 1. -0. 0.] - [ 0. 0. -0. 1. -0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p -0.0 -l m1 m2 3 1 -3 -rot -[[-1. 0. 0.] - [ 0. 1. -0.] - [ 0. -0. 1.]] -[[-1. 0. 0. 0. 0.] - [ 0. -1. 0. 0. 0.] - [-0. 0. 1. -0. 0.] - [ 0. 0. -0. 1. -0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p 0.0 -cond 2 v 0.0 -rot -[[-1. 0. 0.] - [ 0. 1. -0.] - [ 0. -0. 1.]] -[[-1. 0. 0. 0. 0.] - [ 0. -1. 0. 0. 0.] - [-0. 0. 1. -0. 0.] - [ 0. 0. -0. 1. -0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p 0.0 -rot -[[-1. 0. 0.] - [ 0. 1. -0.] - [ 0. -0. 1.]] -[[-1. 0. 0. 0. 0.] - [ 0. -1. 0. 0. 0.] - [-0. 0. 1. -0. 0.] - [ 0. 0. -0. 1. -0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p -0.0 -u v w -0.0 0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 1 -2 -cond 3 p 0.0 -cond 2 v 0.0 -cond 3 p -0.0 -cond 3 p -0.0 -u v w 0.0 0.0 0.0 -cond 3 p 0.0 -l m1 m2 3 1 -1 -cond 3 p -0.0 -cond 2 v -0.0 -cond 3 p -0.0 -cond 3 p 0.0 -u v w 0.0 -0.0 -0.0 -cond 3 p -0.0 -l m1 m2 3 1 0 -cond 3 p -0.0 -cond 2 v -0.0 -cond 3 p -0.0 -cond 3 p 0.0 -u v w -0.0 -0.0 -0.0 -cond 3 p 1.0 -l m1 m2 3 1 1 -cond 3 p 0.0 -cond 2 v 0.0 -cond 3 p -0.0 -cond 3 p 0.0 -u v w 1.0 0.0 -0.0 -cond 3 p -0.0 -l m1 m2 3 1 2 -cond 3 p -0.0 -cond 2 v -0.0 -cond 3 p -0.0 -cond 3 p 0.0 -u v w -0.0 -0.0 -0.0 -cond 1 p 0.0 -l m1 m2 3 1 3 -cond 1 p 0.0 -cond 2 v 0.0 -cond 1 p 1.0 -cond 1 p -1.0 -u v w 0.0 0.0 -0.0 -rot -[[-1. 0. 0.] - [ 0. 1. -0.] - [ 0. -0. 1.]] -[[-1. 0. 0. 0. 0.] - [ 0. -1. 0. 0. 0.] - [-0. 0. 1. -0. 0.] - [ 0. 0. -0. 1. -0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p 0.0 -l m1 m2 3 2 -3 -rot -[[-1. 0. 0.] - [ 0. 1. -0.] - [ 0. -0. 1.]] -[[-1. 0. 0. 0. 0.] - [ 0. -1. 0. 0. 0.] - [-0. 0. 1. -0. 0.] - [ 0. 0. -0. 1. -0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p 0.0 -rot -[[-1. 0. 0.] - [ 0. 1. -0.] - [ 0. -0. 1.]] -[[-1. 0. 0. 0. 0.] - [ 0. -1. 0. 0. 0.] - [-0. 0. 1. -0. 0.] - [ 0. 0. -0. 1. -0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 2 -2 -cond 3 p -0.0 -cond 3 p 0.0 -cond 4 v -0.0 -u v w 0.0 -0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 2 -1 -cond 3 p -0.0 -cond 3 p -0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 2 0 -cond 3 p 0.0 -cond 3 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 2 1 -cond 3 p -0.0 -cond 3 p 0.0 -cond 4 v -0.0 -u v w 0.0 -0.0 -0.0 -cond 3 p 1.0 -l m1 m2 3 2 2 -cond 3 p 0.0 -cond 3 p 0.0 -cond 4 v 0.0 -u v w 1.0 0.0 -0.0 -cond 1 p -0.0 -l m1 m2 3 2 3 -cond 1 p -0.0 -cond 1 p 0.0 -cond 4 v -0.0 -u v w -0.0 -0.0 -0.0 -l m1 m2 3 3 -3 -rot -[[-1. 0. 0.] - [ 0. 1. -0.] - [ 0. -0. 1.]] -[[-1. 0. 0. 0. 0.] - [ 0. -1. 0. 0. 0.] - [-0. 0. 1. -0. 0.] - [ 0. 0. -0. 1. -0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p 0.0 -rot -[[-1. 0. 0.] - [ 0. 1. -0.] - [ 0. -0. 1.]] -[[-1. 0. 0. 0. 0.] - [ 0. -1. 0. 0. 0.] - [-0. 0. 1. -0. 0.] - [ 0. 0. -0. 1. -0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p -0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 3 3 -2 -cond 3 p -0.0 -cond 3 p -0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 3 3 -1 -cond 3 p -0.0 -cond 3 p 0.0 -cond 4 v -0.0 -u v w 0.0 -0.0 -0.0 -l m1 m2 3 3 0 -cond 3 p -0.0 -cond 3 p 0.0 -cond 4 v -0.0 -u v w 0.0 -0.0 -0.0 -l m1 m2 3 3 1 -cond 3 p -0.0 -cond 3 p 0.0 -cond 4 v -0.0 -u v w 0.0 -0.0 -0.0 -l m1 m2 3 3 2 -cond 3 p -0.0 -cond 3 p 0.0 -cond 4 v -0.0 -u v w 0.0 -0.0 -0.0 -l m1 m2 3 3 3 -cond 1 p 1.0 -cond 1 p -1.0 -cond 4 v 2.0 -u v w 0.0 1.0 -0.0 -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[-0. 0. 1.] - [ 1. 0. -0.] - [ 0. -1. 0.]] -[[-1. 0. 0. 0. 0.] - [ 0. -1. 0. 0. 0.] - [-0. 0. 1. -0. 0.] - [ 0. 0. -0. 1. -0.] - 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[ 0. 0. 0. ... 0.3536 0. -0. ]] -[[ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - ... - [ 0. 0. 0. ... -0.25 0. 0. ] - [ 0. 0. 0. ... -0.433 -0. 0. ] - [ 0. 0. 0. ... -0.25 -0. 0. ]] -[[ 0. 0. 0. ... 0. 0. 0. ] - [ 0.5774 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - ... - [ 0. 0. 0. ... 0. 0. -0. ] - [ 0. 0. 0. ... -0. 0.25 0.433 ] - [ 0. 0. 0. ... -0. 0.1443 0.25 ]] -[[ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0.2041 -0. -0. ]] -[[ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - ... - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... -0.3536 -0. 0. ]] -[[ 0.4082 0. 0. ... 0. 0. 0. ] - [ 0. 0.4082 0. ... 0. 0. 0. ] - [ 0. 0. 0.4082 ... 0. 0. 0. ] - ... - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. -0. ] - [ 0. 0. 0. ... -0. 0.2041 0.3536]] -[[ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - ... - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. -0.3536 0.2041]] -[[ 0.5774 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0.5774 0. ... 0. 0. 0. ] - ... - [ 0. 0. 0. ... 0. 0. -0. ] - [ 0. 0. 0. ... 0. -0.1443 -0.25 ] - [ 0. 0. 0. ... -0. 0.25 0.433 ]] -[[ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - ... - [ 0. 0. 0. ... -0.1443 0. 0. ] - [ 0. 0. 0. ... 0.25 0. -0. ] - [ 0. 0. 0. ... -0.433 -0. 0. ]] -looping over irreps -looping over irreps -looping over irreps -Initial Orbital GWH Guess -[array([-329.9708, -151.291 , -62.1006, -42.176 , -33.1791, -28.9275, -20.5805, -15.4945, -9.8269, -3.017 , -0.8583, 4.0234, 5.3603, 6.7578, 12.6767, 17.3184, 28.2289, 46.3314, 80.6434, 132.9044]), array([-23.4681, -13.2133, -9.3402, -3.0744, -2.6621, -1.4424, -0.7453, -0.015 , 0.2322, 0.8923]), array([-42.4286, -18.3947, -1.9513, 10.5682]), array([-30.175 , -17.2836, -11.4271, -5.7522, -2.9064, -1.4614, -0.456 , -0.3331, 0.3534, 2.4329]), array([-61.1767, -61.1767, -36.4788, -36.4788, -21.1177, -21.1177, -15.574 , -15.574 , -12.8187, -12.8187, -10.0821, -10.0821, -5.6756, -5.6756, -3.6647, -3.6647, -0.6502, -0.6502, 0.1283, 0.1283, 2.7133, 2.7133, 4.1073, 4.1073, 6.4862, 6.4862, 11.9429, 11.9429]), array([-95.0669, -95.0669, -58.7072, -58.7072, -46.7723, -46.7723, -37.0392, -37.0392, -29.0376, -29.0376, -24.7992, -24.7992, -22.1913, -22.1913, -17.4376, -17.4376, -13.5335, -13.5335, -12.4154, -12.4154, -10.0069, -10.0069, -7.2244, -7.2244, -5.5204, -5.5204, -3.5313, -3.5313, -2.4127, -2.4127, -1.0897, -1.0897, -0.4696, -0.4696, -0.2558, -0.2558, 0.3089, 0.3089, 1.0411, 1.0411, 1.5627, 1.5627, 2.2241, 2.2241, 3.4307, 3.4307, 4.0072, 4.0072, 5.1759, 5.1759, 6.1489, 6.1489, 8.7064, 8.7064, 10.2273, 10.2273, 11.7868, 11.7868, 18.6755, 18.6755]), array([-11.54 , -5.648 , -1.6474, -0.4114]), array([-133.7564, -52.4139, -23.2042, -15.0066, -12.2537, -3.9087, 2.1333, 4.1147, 27.7564, 51.9442]), array([-60.3534, -39.0806, -23.8291, -20.3084, -14.6387, -10.7748, -8.677 , -6.483 , -3.8934, -2.338 , -1.0279, -0.5996, -0.4291, 0.0695, 0.5998, 1.4508, 2.5071, 3.0882, 4.8399, 7.0864]), array([-73.9853, -37.2372, -23.741 , -15.3309, -10.8921, -2.6917, 3.5825, 6.6 , 7.4517, 22.6474]), array([-151.2937, -151.2937, -67.4081, -67.4081, -43.4761, -43.4761, -40.7309, -40.7309, -32.4568, -32.4568, -27.2615, -27.2615, -25.2262, -25.2262, -20.9686, -20.9686, -14.5803, -14.5803, -12.0471, -12.0471, -9.9921, -9.9921, -8.7698, -8.7698, -3.8925, -3.8925, -3.6953, -3.6953, -2.5236, -2.5236, -0.829 , -0.829 , 0.11 , 0.11 , 0.8258, 0.8258, 2.3168, 2.3168, 2.6278, 2.6278, 2.9173, 2.9173, 4.0816, 4.0816, 5.7245, 5.7245, 7.3074, 7.3074, 9.0101, 9.0101, 11.1442, 11.1442, 13.8995, 13.8995, 14.5982, 14.5982, 19.1329, 19.1329, 22.507 , 22.507 ]), array([-48.1316, -48.1316, -29.1095, -29.1095, -20.5446, -20.5446, -15.5238, -15.5238, -11.3983, -11.3983, -7.1672, -7.1672, -3.674 , -3.674 , -1.5423, -1.5423, -0.9225, -0.9225, -0.8659, -0.8659, 0.7579, 0.7579, 1.7356, 1.7356, 2.9646, 2.9646, 9.104 , 9.104 ])] -Repacking and symmetry blocking ERI -Finished repack 85.695 -Starting SCF Iterations -Iter 0 SCF energy -108.99890440198794 took 0.218 seconds -Iter 1 SCF energy -223.62483313364766 took 0.169 seconds -Iter 2 SCF energy -226.8365519711101 took 0.169 seconds -Iter 3 SCF energy -229.32246868982457 took 0.169 seconds -Iter 4 SCF energy -230.1749185079388 took 0.168 seconds -Iter 5 SCF energy -230.5991486312746 took 0.169 seconds -Iter 6 SCF energy -230.72667722724702 took 0.169 seconds -Iter 7 SCF energy -230.76482174067183 took 0.169 seconds -Iter 8 SCF energy -230.77501406428252 took 0.169 seconds -Iter 9 SCF energy -230.7777741612519 took 0.169 seconds -Iter 10 SCF energy -230.7785058382459 took 0.168 seconds -Iter 11 SCF energy -230.7787011808809 took 0.168 seconds -Iter 12 SCF energy -230.77875309711607 took 0.169 seconds -Iter 13 SCF energy -230.77876692591605 took 0.169 seconds -Iter 14 SCF energy -230.77877060536292 took 0.169 seconds -Iter 15 SCF energy -230.77877158496864 took 0.169 seconds -Iter 16 SCF energy -230.77877184570082 took 0.169 seconds -Iter 17 SCF energy -230.77877191510902 took 0.168 seconds -Iter 18 SCF energy -230.77877193358404 took 0.168 seconds -Iter 19 SCF energy -230.77877193850247 took 0.169 seconds -Final RHF energy -230.77877193850247 which took 3.423 seconds --230.77877193850247 - -Scratch directory: /tmp/ - -*** tstart() called on n093 -*** at Tue Feb 6 12:08:23 2024 - - => Loading Basis Set <= - - Name: CC-PVTZ - Role: ORBITAL - Keyword: BASIS - atoms 1-6 entry C line 186 file /home/vulcan/nlk36701/.conda/envs/helpme/share/psi4/basis/cc-pvtz.gbs - atoms 7-12 entry H line 23 file /home/vulcan/nlk36701/.conda/envs/helpme/share/psi4/basis/cc-pvtz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 1 Threads, 500 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: d2h - Full point group: D2h - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - C 2.640965590000 0.000000000000 0.000000000000 12.000000000000 - C 1.320482790000 2.287143290000 0.000000000000 12.000000000000 - C -1.320482790000 2.287143290000 0.000000000000 12.000000000000 - C -2.640965590000 -0.000000000000 0.000000000000 12.000000000000 - C -1.320482790000 -2.287143290000 0.000000000000 12.000000000000 - C 1.320482790000 -2.287143290000 0.000000000000 12.000000000000 - H 4.687775540000 0.000000000000 0.000000000000 1.007825032230 - H 2.343887770000 4.059732710000 0.000000000000 1.007825032230 - H -2.343887770000 4.059732710000 0.000000000000 1.007825032230 - H -4.687775540000 -0.000000000000 0.000000000000 1.007825032230 - H -2.343887770000 -4.059732710000 0.000000000000 1.007825032230 - H 2.343887770000 -4.059732710000 0.000000000000 1.007825032230 - - Running in d2h symmetry. - - Rotational constants: A = 0.18959 B = 0.18959 C = 0.09479 [cm^-1] - Rotational constants: A = 5683.67359 B = 5683.67358 C = 2841.83679 [MHz] - Nuclear repulsion = 203.182562716734822 - - Charge = 0 - Multiplicity = 1 - Electrons = 42 - Nalpha = 21 - Nbeta = 21 - - ==> Algorithm <== - - SCF Algorithm Type is PK. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is CORE. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-06 - Integral threshold = 1.00e-12 - - ==> Primary Basis <== - - Basis Set: CC-PVTZ - Blend: CC-PVTZ - Number of shells: 96 - Number of basis function: 264 - Number of Cartesian functions: 300 - Spherical Harmonics?: true - Max angular momentum: 3 - - ==> Integral Setup <== - - Using integral reordering PK algorithm. - Sizing the integral batches needed. - Building batch lookup table. - Calculation information: - Number of atoms: 12 - Number of AO shells: 96 - Number of primitives: 204 - Number of atomic orbitals: 300 - Number of basis functions: 264 - - Integral cutoff 1.00e-12 - Number of threads: 1 - - Batch 1 pq = [ 0, 9405] index = [ 0,44231715] size = 44231715 - Batch 2 pq = [ 9405, 13301] index = [ 44231715,88464951] size = 44233236 - Batch 3 pq = [ 13301, 16290] index = [ 88464951,132690195] size = 44225244 - Batch 4 pq = [ 16290, 18810] index = [ 132690195,176917455] size = 44227260 - Batch 5 pq = [ 18810, 21030] index = [ 176917455,221140965] size = 44223510 - Batch 6 pq = [ 21030, 23037] index = [ 221140965,265363203] size = 44222238 - Batch 7 pq = [ 23037, 24883] index = [ 265363203,309594286] size = 44231083 - Batch 8 pq = [ 24883, 26601] index = [ 309594286,353819901] size = 44225615 - Batch 9 pq = [ 26601, 28214] index = [ 353819901,398029005] size = 44209104 - Batch 10 pq = [ 28214, 29740] index = [ 398029005,442248670] size = 44219665 - Batch 11 pq = [ 29740, 31191] index = [ 442248670,486454836] size = 44206166 - Batch 12 pq = [ 31191, 32578] index = [ 486454836,530679331] size = 44224495 - Batch 13 pq = [ 32578, 33908] index = [ 530679331,574893186] size = 44213855 - Batch 14 pq = [ 33908, 34980] index = [ 574893186,611817690] size = 36924504 - Task number: 56 - Buffer size: 11059200 - Buffer per thread: 2 - We computed 19592858 shell quartets total. - Whereas there are 10841496 unique shell quartets. - 80.72 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 375 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 1 - - Minimum eigenvalue in the overlap matrix is 6.4103823654E-05. - Reciprocal condition number of the overlap matrix is 8.4288798701E-06. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Core (One-Electron) Hamiltonian. - - ------------------------------------------------------- - Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc - ------------------------------------------------------- - Ag 50 50 5 5 5 0 - B1g 40 40 3 3 3 0 - B2g 24 24 1 1 1 0 - B3g 18 18 1 1 1 0 - Au 18 18 1 1 1 0 - B1u 24 24 1 1 1 0 - B2u 40 40 4 4 4 0 - B3u 50 50 5 5 5 0 - ------------------------------------------------------- - Total 264 264 21 21 21 0 - ------------------------------------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - Occupation by irrep: - Ag B1g B2g B3g Au B1u B2u B3u - DOCC [ 7, 4, 0, 0, 0, 0, 4, 6 ] - - @RHF iter 1: -183.42820045987423 -1.83428e+02 9.29231e-02 DIIS - Occupation by irrep: - Ag B1g B2g B3g Au B1u B2u B3u - DOCC [ 6, 2, 1, 1, 1, 1, 4, 5 ] - - @RHF iter 2: -183.38422649308154 4.39740e-02 5.20693e-02 DIIS - Occupation by irrep: - Ag B1g B2g B3g Au B1u B2u B3u - DOCC [ 6, 3, 1, 1, 0, 1, 4, 5 ] - - @RHF iter 3: -222.42782880271577 -3.90436e+01 3.68428e-02 DIIS - @RHF iter 4: -229.70358300530648 -7.27575e+00 1.29069e-02 DIIS - @RHF iter 5: -230.63342272595952 -9.29840e-01 4.79948e-03 DIIS - @RHF iter 6: -230.76996290432265 -1.36540e-01 1.17112e-03 DIIS - @RHF iter 7: -230.77820366382909 -8.24076e-03 3.19388e-04 DIIS - @RHF iter 8: -230.77874598687450 -5.42323e-04 4.86812e-05 DIIS - @RHF iter 9: -230.77877094823441 -2.49614e-05 8.86456e-06 DIIS - @RHF iter 10: -230.77877190134399 -9.53110e-07 1.82732e-06 DIIS - @RHF iter 11: -230.77877193800629 -3.66623e-08 4.71839e-07 DIIS - @RHF iter 12: -230.77877194013521 -2.12893e-09 8.42835e-08 DIIS - @RHF iter 13: -230.77877194023148 -9.62643e-11 1.66959e-08 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1Ag -11.235496 1B3u -11.234932 1B2u -11.234932 - 2Ag -11.233713 1B1g -11.233713 2B3u -11.233116 - 3Ag -1.145955 3B3u -1.011533 2B2u -1.011533 - 4Ag -0.821558 2B1g -0.821558 5Ag -0.706442 - 4B3u -0.643094 3B2u -0.615684 5B3u -0.585668 - 4B2u -0.585668 1B1u -0.499283 6Ag -0.493060 - 3B1g -0.493059 1B3g -0.334622 1B2g -0.334622 - - Virtual: - - 1Au 0.127648 2B1u 0.127648 7Ag 0.146037 - 6B3u 0.169950 5B2u 0.169950 8Ag 0.201294 - 4B1g 0.201294 7B3u 0.221712 2B2g 0.329042 - 5B1g 0.359270 9Ag 0.359270 6B2u 0.394441 - 10Ag 0.418151 8B3u 0.418232 7B2u 0.418232 - 3B1u 0.432226 3B2g 0.475034 2B3g 0.475034 - 11Ag 0.508282 9B3u 0.522305 8B2u 0.522305 - 10B3u 0.552256 4B1u 0.573509 2Au 0.573509 - 6B1g 0.588010 12Ag 0.588010 11B3u 0.595100 - 9B2u 0.595100 5B1u 0.624491 13Ag 0.641632 - 7B1g 0.641632 8B1g 0.641751 14Ag 0.642398 - 4B2g 0.667238 12B3u 0.701303 15Ag 0.725470 - 9B1g 0.725470 10B2u 0.748352 13B3u 0.748352 - 3B3g 0.842660 5B2g 0.859222 4B3g 0.859222 - 14B3u 0.904305 11B2u 0.904305 10B1g 0.948280 - 6B1u 0.956673 3Au 0.956673 15B3u 0.995268 - 16Ag 1.006114 17Ag 1.030327 11B1g 1.030327 - 12B2u 1.084580 7B1u 1.122068 16B3u 1.131236 - 6B2g 1.211557 8B1u 1.217288 4Au 1.217288 - 12B1g 1.228450 18Ag 1.228450 7B2g 1.292833 - 5B3g 1.292833 13B2u 1.311547 17B3u 1.311547 - 19Ag 1.312588 18B3u 1.379006 14B2u 1.379006 - 15B2u 1.479881 13B1g 1.490835 19B3u 1.504851 - 16B2u 1.504851 6B3g 1.507817 8B2g 1.507817 - 20Ag 1.510887 14B1g 1.510887 9B1u 1.590291 - 5Au 1.590291 21Ag 1.606835 15B1g 1.606835 - 20B3u 1.618773 21B3u 1.624534 17B2u 1.624534 - 22Ag 1.727368 16B1g 1.727368 23Ag 1.737111 - 9B2g 1.767366 6Au 1.808378 22B3u 1.890134 - 17B1g 2.086934 18B1g 2.185176 24Ag 2.185176 - 23B3u 2.219758 24B3u 2.291281 18B2u 2.291281 - 10B1u 2.333248 25Ag 2.364851 10B2g 2.443557 - 7B3g 2.443557 19B2u 2.464392 25B3u 2.469484 - 20B2u 2.469484 11B1u 2.536212 7Au 2.536212 - 8B3g 2.603349 26Ag 2.663787 19B1g 2.739796 - 27Ag 2.739796 26B3u 2.775113 21B2u 2.775114 - 12B1u 2.794675 11B2g 2.840322 28Ag 2.903314 - 20B1g 2.903314 22B2u 2.931523 8Au 2.950128 - 13B1u 2.950128 14B1u 2.992780 12B2g 3.002817 - 9B3g 3.002817 27B3u 3.030383 23B2u 3.030383 - 13B2g 3.063153 10B3g 3.063153 29Ag 3.086076 - 28B3u 3.105216 30Ag 3.159426 21B1g 3.159426 - 15B1u 3.225815 14B2g 3.230321 11B3g 3.230321 - 31Ag 3.298164 22B1g 3.298164 24B2u 3.318032 - 29B3u 3.318032 32Ag 3.340735 16B1u 3.375117 - 9Au 3.375117 25B2u 3.378346 30B3u 3.385169 - 26B2u 3.385169 33Ag 3.402214 23B1g 3.402214 - 34Ag 3.425255 17B1u 3.445274 10Au 3.445274 - 31B3u 3.453321 12B3g 3.457988 24B1g 3.503465 - 11Au 3.610998 18B1u 3.610998 15B2g 3.618943 - 12Au 3.658540 32B3u 3.663712 27B2u 3.663712 - 35Ag 3.689328 25B1g 3.689328 33B3u 3.709146 - 28B2u 3.709146 13B3g 3.712564 16B2g 3.712564 - 34B3u 3.768534 26B1g 3.903447 36Ag 3.903447 - 14B3g 3.914881 17B2g 3.917128 37Ag 4.053910 - 13Au 4.060373 15B3g 4.093112 18B2g 4.093112 - 29B2u 4.105578 35B3u 4.105578 19B1u 4.117139 - 30B2u 4.118802 38Ag 4.128363 27B1g 4.128363 - 28B1g 4.128839 20B1u 4.167989 14Au 4.167989 - 36B3u 4.170429 19B2g 4.206804 16B3g 4.206804 - 37B3u 4.322830 31B2u 4.322830 38B3u 4.371870 - 29B1g 4.416714 21B1u 4.423074 15Au 4.423074 - 39Ag 4.459844 30B1g 4.459844 40Ag 4.481018 - 32B2u 4.495884 20B2g 4.506388 31B1g 4.538940 - 41Ag 4.538940 39B3u 4.563412 17B3g 4.661487 - 21B2g 4.661487 22B1u 4.662707 16Au 4.662707 - 33B2u 4.669413 40B3u 4.669413 32B1g 4.681232 - 42Ag 4.681233 43Ag 4.882248 44Ag 4.884294 - 33B1g 4.884294 23B1u 4.996063 22B2g 5.052514 - 34B2u 5.059700 41B3u 5.059700 42B3u 5.101513 - 35B2u 5.101513 23B2g 5.115284 18B3g 5.115284 - 17Au 5.162908 36B2u 5.257095 45Ag 5.317873 - 34B1g 5.361025 43B3u 5.370372 24B1u 5.370912 - 18Au 5.370912 46Ag 5.415373 35B1g 5.415373 - 44B3u 5.527034 37B2u 5.527034 38B2u 5.735500 - 45B3u 5.735500 24B2g 5.806307 36B1g 6.057350 - 47Ag 6.057350 46B3u 6.086938 48Ag 6.263249 - 37B1g 6.263249 38B1g 6.355832 39B2u 6.503594 - 47B3u 6.503594 48B3u 6.847676 39B1g 7.316359 - 49Ag 9.426022 40B2u 12.985746 49B3u 12.985746 - 50Ag 13.519165 40B1g 13.519165 50B3u 16.116813 - - Final Occupation by Irrep: - Ag B1g B2g B3g Au B1u B2u B3u - DOCC [ 6, 3, 1, 1, 0, 1, 4, 5 ] - - @RHF Final Energy: -230.77877194023148 - - => Energetics <= - - Nuclear Repulsion Energy = 203.1825627167348216 - One-Electron Energy = -712.9041843614339768 - Two-Electron Energy = 278.9428497044676760 - Total Energy = -230.7787719402314792 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: -0.0000 Y: 0.0000 Z: 0.0000 - - Electronic Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.0000 - - Dipole Moment: [e a0] - X: -0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000 - - Dipole Moment: [D] - X: -0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000 - - -*** tstop() called on n093 at Tue Feb 6 12:11:14 2024 -Module time: - user time = 120.74 seconds = 2.01 minutes - system time = 54.43 seconds = 0.91 minutes - total time = 171 seconds = 2.85 minutes -Total time: - user time = 120.74 seconds = 2.01 minutes - system time = 54.43 seconds = 0.91 minutes - total time = 171 seconds = 2.85 minutes -Difference between us and PSI4: 1.7290062714891974e-09 From 33ec887042106312cadaa80bdd366db629aaf1f1 Mon Sep 17 00:00:00 2001 From: Nate Kitzmiller Date: Tue, 31 Dec 2024 11:30:09 -0500 Subject: [PATCH 3/4] Further cleanup --- molsym/molecule.py | 5 ----- molsym/salcs/projection_op.py | 1 - molsym/test.py | 5 ----- 3 files changed, 11 deletions(-) delete mode 100644 molsym/test.py diff --git a/molsym/molecule.py b/molsym/molecule.py index 34239a3..eac9e0e 100755 --- a/molsym/molecule.py +++ b/molsym/molecule.py @@ -72,7 +72,6 @@ def from_schema(cls, schema): @classmethod def from_psi4_molecule(cls, mol): - print(f"The mol {mol}") atoms = [mol.symbol(i) for i in range(mol.natom())] coords = mol.geometry().to_array() masses = [mol.mass(i) for i in range(mol.natom())] @@ -117,10 +116,6 @@ def from_psi4_schema(cls, schema): masses = np.zeros(natoms) for (idx, symb) in enumerate(atoms): masses[idx] = qcel.periodictable.to_mass(symb) - print("masses") - print(masses) - print("coords") - print(coords) return cls(atoms, coords, masses) def __repr__(self) -> str: diff --git a/molsym/salcs/projection_op.py b/molsym/salcs/projection_op.py index a14dab4..4305c80 100755 --- a/molsym/salcs/projection_op.py +++ b/molsym/salcs/projection_op.py @@ -3,7 +3,6 @@ from .SymmetryEquivalentIC import * from .salc import SALC, SALCs from .cartesian_coordinates import CartesianCoordinates -np.printoptions(precision=3, suppress=True) def project_out_Eckart(eckart_conditions, new_vector): """ diff --git a/molsym/test.py b/molsym/test.py deleted file mode 100644 index 4016eb1..0000000 --- a/molsym/test.py +++ /dev/null @@ -1,5 +0,0 @@ -from molsym import Molecule - -print("The") - -bibba = Molecule. From 4f005dff46d995fb62aec84da3b2dd20f1b12355 Mon Sep 17 00:00:00 2001 From: Nate Kitzmiller Date: Thu, 2 Jan 2025 15:49:44 -0500 Subject: [PATCH 4/4] Cleanup --- molsym/molecule.py | 9 ++++--- molsym/salcs/internal_coordinates.py | 38 +++++++++++++--------------- test/test_projection_op.py | 6 ----- 3 files changed, 23 insertions(+), 30 deletions(-) diff --git a/molsym/molecule.py b/molsym/molecule.py index eac9e0e..643670f 100755 --- a/molsym/molecule.py +++ b/molsym/molecule.py @@ -2,6 +2,7 @@ import qcelemental as qcel from dataclasses import dataclass from copy import deepcopy +import sys global_tol = 1e-6 @dataclass @@ -72,9 +73,6 @@ def from_schema(cls, schema): @classmethod def from_psi4_molecule(cls, mol): - atoms = [mol.symbol(i) for i in range(mol.natom())] - coords = mol.geometry().to_array() - masses = [mol.mass(i) for i in range(mol.natom())] """ Class method for constructing a Molecule from a QCSchema object @@ -82,6 +80,11 @@ def from_psi4_molecule(cls, mol): :type schema: dict :rtype: molsym.Molecule """ + if "psi4" not in sys.modules: + raise ImportError("Psi4 is required to use this function") + atoms = [mol.symbol(i) for i in range(mol.natom())] + coords = mol.geometry().to_array() + masses = [mol.mass(i) for i in range(mol.natom())] return cls(atoms, coords, masses) @classmethod diff --git a/molsym/salcs/internal_coordinates.py b/molsym/salcs/internal_coordinates.py index 309884f..ad02d73 100755 --- a/molsym/salcs/internal_coordinates.py +++ b/molsym/salcs/internal_coordinates.py @@ -1,4 +1,3 @@ -import copy from copy import deepcopy import numpy as np from .function_set import FunctionSet @@ -21,20 +20,11 @@ def operate_on_ic(self, ic_idx, symop): :return: New internal coordinate index and phase :rtype: int, float """ - symbol = self.symtext.symels[symop].symbol - ic_type = self.ic_types[ic_idx][0] - #self.phase_map = np.ones((len(self.ic_list), len(self.ic_list))) - if symbol[0] == "i" or symbol[0] == "S" or symbol[0] == "s": # s is for sigma - if ic_type == "D" or ic_type == "O": - self.phase_map[ic_idx, symop] = -1.0 - elif ic_type == "L": - self.phase_map[ic_idx, symop] = -1.0 - mapped_ic = [] for atom in self.ic_list[ic_idx]: atom2 = int(self.symtext.atom_map[atom, symop]) mapped_ic.append(atom2) - index, phase = self.ic_index(mapped_ic) + index, phase = self.ic_index(mapped_ic, symop, ic_idx) return index, phase def get_fxn_map(self): @@ -74,7 +64,7 @@ def get_symmetry_equiv_functions(self): return SEICs - def ic_index(self, ic): + def ic_index(self, ic, symop, ic_idx): """ Permutes internal coordinate indices and tracks phase to avoid redundantly defined coordinates. Example, the angle between atoms 1,2,3 is the same as 3,2,1. @@ -82,19 +72,25 @@ def ic_index(self, ic): :type ic: List[int] :rtype: (int, int) """ + symbol = self.symtext.symels[symop].symbol + ic_type = self.ic_types[ic_idx][0] + phase_from_op = 1.0 + if symbol[0] == "i" or symbol[0] == "S" or symbol[0] == "s": # s is for sigma + if ic_type in ["D", "O", "L"]: + phase_from_op = -1.0 if len(ic) > 3: ic2 = deepcopy(ic) ic2[2], ic2[3] = ic[3], ic[2] for c, coord in enumerate(self.ic_list): # TODO here if ic == coord: - return c, 1 + return c, 1 * phase_from_op elif list(reversed(ic)) == coord: - return c, 1 + return c, 1 * phase_from_op elif ic2 == coord: - return c, -1 + return c, -1 * phase_from_op elif list(reversed(ic2)) == coord: - return c, -1 + return c, -1 * phase_from_op elif len(ic) == 3: #first, loop through IC list, only after the list is exhausted, loop through reverse indices @@ -103,11 +99,11 @@ def ic_index(self, ic): return c, 1 elif list(reversed(ic)) == coord: return c, 1 - ic2 = copy.deepcopy(ic) - for c, coord in enumerate(self.ic_list): - if len(coord) == 3: - if ic[0] == coord[0] and ic[1] == coord[1]: - return c, -1 + ic2 = deepcopy(ic) + #for c, coord in enumerate(self.ic_list): + # if len(coord) == 3: + # if ic[0] == coord[0] and ic[1] == coord[1]: + # return c, -1 else: for c, coord in enumerate(self.ic_list): if ic == coord: diff --git a/test/test_projection_op.py b/test/test_projection_op.py index 862b587..870a94c 100755 --- a/test/test_projection_op.py +++ b/test/test_projection_op.py @@ -43,12 +43,6 @@ ["A_1", "A_1", "E", "E", "E", "E"], ["A'","A'","A'","A'","A'","A'","A'","A'","A''","A''","A''","A''"], ["A_1", "A_1", "E", "E", "T_2", "T_2", "T_2", "T_2", "T_2", "T_2"]] -@pytest.mark.parametrize("i", [i for i in range(len(fns))]) -def test_cartesian_coordinate_SALCs(i): - mol = molsym.Molecule.from_file("test/xyz/"+fns[i]+".xyz") - mol = molsym.symmetrize(mol) - symtext = molsym.Symtext.from_molecule(mol) - @pytest.mark.parametrize("i", [i for i in range(len(fns))]) def test_internal_coordinate_SALCs(i):