make d3 optional again

Signed-off-by: Conrad Hübler <Conrad.Huebler@gmx.net>

src/core/dftd3interface.cpp

@@ -47,23 +47,29 @@ DFTD3Interface::DFTD3Interface(const json& controller)
     m_damping = parameter["d_damping"];
     m_functional = parameter["d_func"];
     CreateParameter();
+#ifdef USE_D3
     m_error = dftd3_new_error();
+#endif
 }
 
 DFTD3Interface::DFTD3Interface()
 {
+#ifdef USE_D3
     m_error = dftd3_new_error();
+#endif
 }
 
 DFTD3Interface::~DFTD3Interface()
 {
+#ifdef USE_D3
     dftd3_delete_model(&m_disp);
     dftd3_delete_structure(&m_mol);
     dftd3_delete_error(&m_error);
     dftd3_delete_param(&m_param);
 
     delete m_coord;
     delete m_attyp;
+#endif
 }
 
 void DFTD3Interface::PrintParameter() const
@@ -73,6 +79,7 @@ void DFTD3Interface::PrintParameter() const
 
 void DFTD3Interface::CreateParameter()
 {
+#ifdef USE_D3
     if (m_d3_a1 > 1e-8 || m_d3_a2 > 1e-8 || m_d3_s6 > 1e-8 || m_d3_s8 > 1e-8 || m_d3_s9 > 1e-8) {
         if (m_damping.compare("bj")) {
             m_param = dftd3_new_rational_damping(m_error, m_d3_s6, m_d3_s8, m_d3_s9, m_d3_a1, m_d3_a2, m_d3_alp);
@@ -101,6 +108,7 @@ void DFTD3Interface::CreateParameter()
         }
         delete[] cstr;
     }
+#endif
 }
 
 void DFTD3Interface::UpdateParameters(const json& controller)
@@ -148,9 +156,10 @@ bool DFTD3Interface::InitialiseMolecule(const std::vector<int>& atomtypes)
         m_coord[3 * i + 2] = (3 * i + 2) / au;
         m_attyp[i] = atomtypes[i];
     }
-
+#ifdef USE_D3
     m_mol = dftd3_new_structure(m_error, atomtypes.size(), m_attyp, m_coord, NULL, NULL);
     m_disp = dftd3_new_d3_model(m_error, m_mol);
+#endif
 
     return true;
 }
@@ -167,15 +176,19 @@ double DFTD3Interface::DFTD3Calculation(double* grad)
     double energy = 0;
     double sigma[9];
 
+#ifdef USE_D3
     dftd3_update_structure(m_error, m_mol, m_coord, NULL);
     dftd3_get_dispersion(m_error, m_mol, m_disp, m_param, &energy, grad, sigma);
+#endif
 
     return energy;
 }
 
 void DFTD3Interface::clear()
 {
+#ifdef USE_D3
     dftd3_delete_model(&m_disp);
     dftd3_delete_structure(&m_mol);
     dftd3_delete_error(&m_error);
+#endif
 }

src/core/dftd3interface.h

@@ -20,8 +20,9 @@
 #pragma once
 
 #include "src/tools/general.h"
-
+#ifdef USE_D3
 #include "s-dftd3.h"
+#endif
 
 #include "src/core/molecule.h"
 
@@ -85,8 +86,11 @@ class DFTD3Interface {
 
     double m_bet = 8;
     bool m_atm = false;
+
+#ifdef USE_D3
     dftd3_error m_error;
     dftd3_structure m_mol;
     dftd3_model m_disp;
     dftd3_param m_param;
+#endif
 };

src/core/forcefieldthread.cpp

@@ -423,16 +423,21 @@ D3Thread::D3Thread(int thread, int threads)
     setAutoDelete(false);
     m_final_factor = 1 / 2625.15 * 4.19;
     m_d = 1e-7;
+#ifdef USE_D3
     m_d3 = new DFTD3Interface();
+#endif
 }
 
 D3Thread::~D3Thread()
 {
+#ifdef USE_D3
     delete m_d3;
+#endif
 }
 
 int D3Thread::execute()
 {
+#ifdef USE_D3
     for (int i = 0; i < m_atom_types.size(); ++i) {
         m_d3->UpdateAtom(i, m_geometry(i, 0), m_geometry(i, 1), m_geometry(i, 2));
     }
@@ -447,7 +452,10 @@ int D3Thread::execute()
         }
     } else
         m_vdw_energy = m_d3->DFTD3Calculation(0);
-
+#else
+    std::cerr << "D3 is not included, sorry for that" << std::endl;
+    exit(1);
+#endif
     return 0;
 }
 

src/core/forcefieldthread.h

@@ -168,18 +168,24 @@ class D3Thread : public ForceFieldThread {
     ~D3Thread();
     void setParamater(const json& parameter)
     {
+#ifdef USE_D3
         m_d3->UpdateParametersD3(parameter);
+#endif
     }
 
     void Initialise(const std::vector<int>& atom_types)
     {
         m_atom_types = atom_types;
+#ifdef USE_D3
         m_d3->InitialiseMolecule(m_atom_types);
+#endif
     }
     virtual int execute() override;
 
 private:
+#ifdef USE_D3
     DFTD3Interface* m_d3;
+#endif
     std::vector<int> m_atom_types;
 };
 

src/core/qmdff.cpp

@@ -665,8 +665,10 @@ QMDFF::QMDFF(const json& controller)
     d3settings["d_a1"] = a1;
     d3settings["d_a2"] = a2;
     d3settings["d_alp"] = 1;
-
+#ifdef USE_D3
     m_d3 = new DFTD3Interface(d3settings);
+#endif
+
     m_h4correction.allocate(m_atom_types.size());
 
     readFF(parameter);
@@ -685,7 +687,10 @@ QMDFF::QMDFF(const json& controller)
 
 QMDFF::~QMDFF()
 {
+#ifdef USE_D3
     delete m_d3;
+#endif
+
     delete m_threadpool;
     for (int i = 0; i < m_stored_threads.size(); ++i)
         delete m_stored_threads[i];
@@ -805,7 +810,9 @@ void QMDFF::setMolecule(const std::vector<int>& atom_types, const Matrix& geomet
     m_atom_types = atom_types;
     m_geometry = geometry;
     m_gradient = Eigen::MatrixXd::Zero(m_atom_types.size(), 3);
+#ifdef USE_D3
     m_d3->InitialiseMolecule(m_atom_types);
+#endif
 }
 
 void QMDFF::writeParameterFile(const std::string& file) const
@@ -1182,7 +1189,9 @@ double QMDFF::Calculate(bool grd, bool verbose)
         m_h4correction.GradientHH()[i].x = 0;
         m_h4correction.GradientHH()[i].y = 0;
         m_h4correction.GradientHH()[i].z = 0;
+#ifdef USE_D3
         m_d3->UpdateAtom(i, m_geometry(i, 0), m_geometry(i, 1), m_geometry(i, 2));
+#endif
     }
 
     double energy = 0.0;
@@ -1230,7 +1239,10 @@ double QMDFF::Calculate(bool grd, bool verbose)
 
         if (grd) {
             double grad[3 * m_atom_types.size()];
+#ifdef USE_D3
             d3_energy = m_d3->DFTD3Calculation(grad);
+#endif
+
             for (int i = 0; i < m_atom_types.size(); ++i) {
                 double val = grad[3 * i + 0] * au;
                 if (!std::isnan(val) && std::abs(val) < 1e10)
@@ -1243,7 +1255,10 @@ double QMDFF::Calculate(bool grd, bool verbose)
                     m_gradient(i, 2) += val;
             }
         } else
+#ifdef USE_D3
             d3_energy = m_d3->DFTD3Calculation(0);
+#endif
+
         energy += m_final_factor * m_h4_scaling * energy_h4 + m_final_factor * m_hh_scaling * energy_hh + d3_energy;
     }
     energy = bond_energy + angle_energy + dihedral_energy + inversion_energy; // + vdw_energy;

src/core/qmdff.h

@@ -344,5 +344,8 @@ class QMDFF {
     std::vector<QMDFFThread*> m_stored_threads;
     CxxThreadPool* m_threadpool;
     hbonds4::H4Correction m_h4correction;
+
+#ifdef USE_D3
     DFTD3Interface* m_d3;
+#endif
 };