| /dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/slaterfit/ |
| H A D | main.cpp | 75 BasisSetLibrary baslib; in main_guarded() local
76 baslib.add_element(elbas); in main_guarded()
77 baslib.save_gaussian94("slater-contr.gbs"); in main_guarded()
80 baslib.decontract(); in main_guarded()
81 baslib.save_gaussian94("slater-uncontr.gbs"); in main_guarded()
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| /dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/slaterfit/ |
| H A D | main.cpp | 75 BasisSetLibrary baslib; in main_guarded() local
76 baslib.add_element(elbas); in main_guarded()
77 baslib.save_gaussian94("slater-contr.gbs"); in main_guarded()
80 baslib.decontract(); in main_guarded()
81 baslib.save_gaussian94("slater-uncontr.gbs"); in main_guarded()
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| /dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/completeness/ |
| H A D | plateau.cpp | 99 BasisSetLibrary baslib; in main_guarded() local
100 baslib.add_element(el); in main_guarded()
101 baslib.save_gaussian94(settings.get_string("Output")); in main_guarded()
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| H A D | main.cpp | 114 BasisSetLibrary baslib; in main_guarded() local
115 baslib.add_element(el); in main_guarded()
116 baslib.save_gaussian94(settings.get_string("Output")); in main_guarded()
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| /dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/completeness/ |
| H A D | plateau.cpp | 99 BasisSetLibrary baslib; in main_guarded() local
100 baslib.add_element(el); in main_guarded()
101 baslib.save_gaussian94(settings.get_string("Output")); in main_guarded()
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| H A D | main.cpp | 114 BasisSetLibrary baslib; in main_guarded() local
115 baslib.add_element(el); in main_guarded()
116 baslib.save_gaussian94(settings.get_string("Output")); in main_guarded()
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| /dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/contrib/ |
| H A D | co-opt.cpp | 70 void print_scheme(const BasisSetLibrary & baslib, int len) { in print_scheme() argument
72 ElementBasisSet el=baslib.get_elements()[0]; in print_scheme()
216 BasisSetLibrary baslib; in get_library() local
218 baslib.add_element(get_element_library(element_symbols[Z],cpl)); in get_library()
220 return baslib; in get_library()
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| H A D | co-optimize.cpp | 252 BasisSetLibrary baslib; in get_library() local
255 return baslib; in get_library()
311 BasisSetLibrary baslib; in get_library() local
312 baslib.add_element(elbas); in get_library()
314 return baslib; in get_library()
329 baslib.save_gaussian94(basfile,true); in compute_value_psi()
466 baslib.save_gaussian94(basfile); in compute_density_gaussian()
699 baslib.save_gaussian94(basfile); in compute_density_erkale()
2215 print_scheme(baslib,dummy,25); in contraction_mog()
2562 baslib.save_gaussian94(fname); in main_guarded()
[all …]
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| H A D | co-opt.h | 99 void print_scheme(const BasisSetLibrary & baslib, int len=0);
276 BasisSetLibrary baslib; in form_basis() local
280 return baslib; in form_basis()
378 std::vector<ElementBasisSet> els=baslib.get_elements(); in load_limits()
1139 BasisSetLibrary baslib;
1149 baslib.add_element(elbas);
1151 trbas.push_back(baslib);
1743 BasisSetLibrary baslib=form_basis(cpl);
1746 baslib.save_gaussian94(fname);
1824 BasisSetLibrary baslib=form_basis(cpl);
[all …]
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| H A D | energy-opt.h | 95 virtual std::vector<double> calcE(const std::vector<BasisSetLibrary> & baslib)=0;
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| H A D | diat_opt.cpp | 506 BasisSetLibrary baslib; in save_basis() local
508 baslib.add_element(els[i]); in save_basis()
509 baslib.save_gaussian94(basis); in save_basis()
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| H A D | energy-opt.cpp | 443 BasisSetLibrary baslib; in form_basis() local
444 baslib.add_element(elbas); in form_basis()
445 return baslib; in form_basis()
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| /dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/contrib/ |
| H A D | co-opt.cpp | 70 void print_scheme(const BasisSetLibrary & baslib, int len) { in print_scheme() argument
72 ElementBasisSet el=baslib.get_elements()[0]; in print_scheme()
216 BasisSetLibrary baslib; in get_library() local
218 baslib.add_element(get_element_library(element_symbols[Z],cpl)); in get_library()
220 return baslib; in get_library()
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| H A D | co-optimize.cpp | 252 BasisSetLibrary baslib; in get_library() local
255 return baslib; in get_library()
311 BasisSetLibrary baslib; in get_library() local
312 baslib.add_element(elbas); in get_library()
314 return baslib; in get_library()
329 baslib.save_gaussian94(basfile,true); in compute_value_psi()
466 baslib.save_gaussian94(basfile); in compute_density_gaussian()
699 baslib.save_gaussian94(basfile); in compute_density_erkale()
2219 print_scheme(baslib,dummy,25); in contraction_mog()
2566 baslib.save_gaussian94(fname); in main_guarded()
[all …]
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| H A D | co-opt.h | 99 void print_scheme(const BasisSetLibrary & baslib, int len=0);
276 BasisSetLibrary baslib; in form_basis() local
280 return baslib; in form_basis()
378 std::vector<ElementBasisSet> els=baslib.get_elements(); in load_limits()
1139 BasisSetLibrary baslib;
1149 baslib.add_element(elbas);
1151 trbas.push_back(baslib);
1743 BasisSetLibrary baslib=form_basis(cpl);
1746 baslib.save_gaussian94(fname);
1824 BasisSetLibrary baslib=form_basis(cpl);
[all …]
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| H A D | energy-opt.h | 95 virtual std::vector<double> calcE(const std::vector<BasisSetLibrary> & baslib)=0;
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| H A D | diat_opt.cpp | 506 BasisSetLibrary baslib; in save_basis() local
508 baslib.add_element(els[i]); in save_basis()
509 baslib.save_gaussian94(basis); in save_basis()
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| H A D | energy-opt.cpp | 443 BasisSetLibrary baslib; in form_basis() local
444 baslib.add_element(elbas); in form_basis()
445 return baslib; in form_basis()
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| /dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/ |
| H A D | main.cpp | 137 BasisSetLibrary baslib; in main_guarded() local
138 baslib.load_basis(basfile); in main_guarded()
141 construct_basis(basis,atoms,baslib); in main_guarded()
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| H A D | geometry.cpp | 60 BasisSetLibrary baslib; member
335 construct_basis(basis,atoms,p.baslib); in calculate()
537 BasisSetLibrary baslib; in main_guarded() local
539 baslib.load_basis(basfile); in main_guarded()
548 pars.baslib=baslib; in main_guarded()
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| H A D | basis.h | 668 …nstruct_basis(BasisSet & basis, const std::vector<atom_t> & atoms, const BasisSetLibrary & baslib);
670 …uct_basis(BasisSet & basis, const std::vector<nucleus_t> & nuclei, const BasisSetLibrary & baslib);
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| /dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/ |
| H A D | main.cpp | 137 BasisSetLibrary baslib; in main_guarded() local
138 baslib.load_basis(basfile); in main_guarded()
141 construct_basis(basis,atoms,baslib); in main_guarded()
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| H A D | geometry.cpp | 60 BasisSetLibrary baslib; member
335 construct_basis(basis,atoms,p.baslib); in calculate()
537 BasisSetLibrary baslib; in main_guarded() local
539 baslib.load_basis(basfile); in main_guarded()
548 pars.baslib=baslib; in main_guarded()
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| H A D | basis.h | 668 …nstruct_basis(BasisSet & basis, const std::vector<atom_t> & atoms, const BasisSetLibrary & baslib);
670 …uct_basis(BasisSet & basis, const std::vector<nucleus_t> & nuclei, const BasisSetLibrary & baslib);
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| /dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/xrs/ |
| H A D | main.cpp | 906 BasisSetLibrary baslib; in main_guarded() local
908 baslib.load_basis(basfile); in main_guarded()
912 construct_basis(basis,atoms,baslib); in main_guarded()
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