Fix some warnings #1139
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Fix some warnings #1139
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Signed-off-by: Igor S. Gerasimov <i.s.ger@ya.ru>
Signed-off-by: Igor S. Gerasimov <i.s.ger@ya.ru>
Signed-off-by: Igor S. Gerasimov <i.s.ger@ya.ru>
Signed-off-by: Igor S. Gerasimov <i.s.ger@ya.ru>
Signed-off-by: Igor S. Gerasimov <i.s.ger@ya.ru>
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I used data from #1073 to check that my changes did not break constrain_pot.f90. I used that input with the following builds:
Final geometries are: Diff from 1. to 3.: 10
- energy: -17.791370056955 gnorm: 0.191183343954 xtb: 6.7.1 (88182d28a757ebc9ad4dd669307fb809b48a81c6)
+ energy: -17.791370056955 gnorm: 0.191183343958 xtb: 6.7.1 (88182d28a757ebc9ad4dd669307fb809b48a81c6)
C 0.08349250097352 -0.00000000000000 -1.66685150998999
O 0.08349250097352 -1.14450707899713 -2.06305817001501
O 0.08349250097352 1.06910911997901 -2.49832462899085
C 0.08349250097352 0.42305450598473 -0.20207950402105
-H 0.96371475105800 1.05500486868295 -0.06821139357968
+H 0.96371475118518 1.05500486854107 -0.06821139345844
N 0.08349250097352 -0.66773800502435 0.75458303699029
-H 0.90902648832390 -1.25411304946884 0.57262708314866
-H -0.74204156731040 -1.25411299922995 0.57262738718104
-H -0.79672982069372 1.05500478137452 -0.06821138570990
-H 0.08349273134097 -0.34112066497356 1.72898418779322
+H 0.90902648878815 -1.25411304908885 0.57262708380125
+H -0.74204156758555 -1.25411299899205 0.57262738761366
+H -0.79672982067103 1.05500478140184 -0.06821138548910
+H 0.08349273128152 -0.34112066575391 1.72898418841631Diff from 1. to 2.: 10
- energy: -17.791370056955 gnorm: 0.191183343954 xtb: 6.7.1 (88182d28a757ebc9ad4dd669307fb809b48a81c6)
+ energy: -17.791370056955 gnorm: 0.191183343950 xtb: 6.7.1 (88182d28a757ebc9ad4dd669307fb809b48a81c6)
C 0.08349250097352 -0.00000000000000 -1.66685150998999
O 0.08349250097352 -1.14450707899713 -2.06305817001501
O 0.08349250097352 1.06910911997901 -2.49832462899085
C 0.08349250097352 0.42305450598473 -0.20207950402105
-H 0.96371475105800 1.05500486868295 -0.06821139357968
+H 0.96371475105773 1.05500486869461 -0.06821139357512
N 0.08349250097352 -0.66773800502435 0.75458303699029
-H 0.90902648832390 -1.25411304946884 0.57262708314866
-H -0.74204156731040 -1.25411299922995 0.57262738718104
-H -0.79672982069372 1.05500478137452 -0.06821138570990
-H 0.08349273134097 -0.34112066497356 1.72898418779322
+H 0.90902648831421 -1.25411304940450 0.57262708325666
+H -0.74204156730071 -1.25411299916561 0.57262738728904
+H -0.79672982069344 1.05500478138618 -0.06821138570534
+H 0.08349273134097 -0.34112066514917 1.72898418767818P.S. patch version is not changed since I'm not using git on testing machine |
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The numerical difference comes from 955ff88 but I do not see the reason... |
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@awvwgk, is this difference OK? It looks like less than 10^-10 :-) |
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Closes #1136
Closes #1137
Closes #1138
I have reordered cycles in constrain_pot.f90 and optimize them a little bit.
In frag_hess.f90 the interfaces were written improperly. With this patch, it is fixed.