| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/elph/ |
| H A D | electronphonon.py | 126 self.basis_info = None
212 self.basis_info = {'M_a': M_a,
443 M_a = self.basis_info['M_a']
444 nao_a = self.basis_info['nao_a']
462 M_a = self.basis_info['M_a']
463 nao_a = self.basis_info['nao_a']
498 assert self.basis_info is not None
549 M_a = self.basis_info['M_a']
550 nao_a = self.basis_info['nao_a']
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| /dports/science/bagel/bagel-1.2.2/src/molecule/ |
| H A D | atom.cc | 101 vector<tuple<string, vector<double>, vector<vector<double>>>> basis_info; in basis_init() local
121 basis_info.push_back(make_tuple(ang, exponents, coeff)); in basis_init()
123 construct_shells(basis_info); in basis_init()
142 vector<tuple<string, vector<double>, vector<double>, vector<int>>> basis_info; in basis_init_ECP() local
165 basis_info.push_back(make_tuple(ang, exponents, coefficients, r_power)); in basis_init_ECP()
168 construct_shells_ECP(ncore, basis_info); in basis_init_ECP()
278 vector<tuple<string, vector<double>, vector<vector<double>>>> basis_info; in Atom() local
282 basis_info.push_back(make_tuple(get<0>(iele), get<1>(iele), tmp2)); in Atom()
285 construct_shells(basis_info); in Atom()
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | hfx_types.F | 414 TYPE(hfx_basis_info_type) :: basis_info component
719 max_set = actual_x_data%basis_info%max_set
857 TYPE(hfx_basis_info_type) :: basis_info local
883 maxsgf=basis_info%max_sgf, &
884 maxnset=basis_info%max_set, &
885 maxlgto=basis_info%max_am)
890 maxsgf=basis_info%max_sgf, &
891 maxnset=basis_info%max_set, &
892 maxlgto=basis_info%max_am, &
896 max_set = MAX(max_set, basis_info%max_set)
[all …]
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| H A D | mp2_ri_libint.F | 1053 TYPE(hfx_basis_info_type), POINTER :: basis_info local
1101 basis_info => actual_x_data%basis_info
1103 max_set = basis_info%max_set
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| H A D | hfx_derivatives.F | 187 TYPE(hfx_basis_info_type), POINTER :: basis_info local
374 basis_info => actual_x_data%basis_info
398 max_set = basis_info%max_set
399 max_am = basis_info%max_am
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| H A D | hfx_energy_potential.F | 217 TYPE(hfx_basis_info_type), POINTER :: basis_info local
440 basis_info => actual_x_data%basis_info
461 max_am = basis_info%max_am
480 max_set = basis_info%max_set
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| H A D | mp2.F | 183 TYPE(hfx_basis_info_type) :: basis_info local
351 CALL hfx_create_basis_types(basis_parameter, basis_info, qs_kind_set, do_admm_rpa_exx)
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | hfx_types.F | 532 TYPE(hfx_basis_info_type) :: basis_info component
853 max_set = actual_x_data%basis_info%max_set
1524 TYPE(hfx_basis_info_type) :: basis_info local
1550 maxsgf=basis_info%max_sgf, &
1551 maxnset=basis_info%max_set, &
1552 maxlgto=basis_info%max_am)
1557 maxsgf=basis_info%max_sgf, &
1558 maxnset=basis_info%max_set, &
1559 maxlgto=basis_info%max_am, &
1563 max_set = MAX(max_set, basis_info%max_set)
[all …]
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| H A D | mp2_ri_libint.F | 1053 TYPE(hfx_basis_info_type), POINTER :: basis_info local
1101 basis_info => actual_x_data%basis_info
1103 max_set = basis_info%max_set
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| H A D | hfx_derivatives.F | 190 TYPE(hfx_basis_info_type), POINTER :: basis_info local
380 basis_info => actual_x_data%basis_info
404 max_set = basis_info%max_set
405 max_am = basis_info%max_am
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| H A D | hfx_energy_potential.F | 217 TYPE(hfx_basis_info_type), POINTER :: basis_info local
440 basis_info => actual_x_data%basis_info
461 max_am = basis_info%max_am
480 max_set = basis_info%max_set
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| H A D | mp2.F | 179 TYPE(hfx_basis_info_type) :: basis_info local
328 CALL hfx_create_basis_types(basis_parameter, basis_info, qs_kind_set, do_admm_rpa_exx)
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| /dports/science/bagel/bagel-1.2.2/src/util/io/ |
| H A D | moldenin.cc | 124 map<int, vector<tuple<string, vector<double>, vector<double>>>> basis_info; in read() local
277 …basis_info.insert(pair<int,vector<tuple<string,vector<double>,vector<double>>>>(atom_no, atom_basi… in read()
350 vector<tuple<string, vector<double>, vector<double>>> binfo = basis_info.find(i+1)->second; in read()
|