| /dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/xrs/ |
| H A D | main.cpp | 1125 arma::mat C_aug; in main_guarded() local
1129 augmented_solution(basis,sol,nocca,noccb,dft,augbas,C_aug,E_aug,spin,method); in main_guarded()
1134 C_aug=sol.Cb; in main_guarded()
1137 C_aug=sol.Ca; in main_guarded()
1151 std::vector<spectrum_t> sp=compute_transitions(augbas,C_aug,E_aug,xcatom,xcorb,nocc); in main_guarded()
1167 qsp=compute_qdep_transitions_series(augbas,C_aug,E_aug,xcorb,nocc,qvals); in main_guarded()
1173 qsp=compute_qdep_transitions_fourier(augbas,C_aug,E_aug,xcorb,nocc,qvals); in main_guarded()
1179 qsp=compute_qdep_transitions_local(augbas,C_aug,E_aug,xcatom,xcorb,nocc,qvals); in main_guarded()
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| /dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/xrs/ |
| H A D | main.cpp | 1124 arma::mat C_aug; in main_guarded() local
1128 augmented_solution(basis,sol,nocca,noccb,dft,augbas,C_aug,E_aug,spin,method); in main_guarded()
1133 C_aug=sol.Cb; in main_guarded()
1136 C_aug=sol.Ca; in main_guarded()
1150 std::vector<spectrum_t> sp=compute_transitions(augbas,C_aug,E_aug,xcatom,xcorb,nocc); in main_guarded()
1166 qsp=compute_qdep_transitions_series(augbas,C_aug,E_aug,xcorb,nocc,qvals); in main_guarded()
1172 qsp=compute_qdep_transitions_fourier(augbas,C_aug,E_aug,xcorb,nocc,qvals); in main_guarded()
1178 qsp=compute_qdep_transitions_local(augbas,C_aug,E_aug,xcatom,xcorb,nocc,qvals); in main_guarded()
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/basis/libraries/ |
| H A D | aug-pv7z_diffuse | 11 basis "C_aug-pV7Z Diffuse" SPHERICAL
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| H A D | aug-cc-pv6z_diffuse | 55 basis "C_aug-cc-pV6Z Diffuse" SPHERICAL
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| H A D | aug-cc-pv5z-ri_diffuse | 53 basis "C_aug-cc-pV5Z-RI diffuse" SPHERICAL
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| H A D | aug-cc-pv6z-ri_diffuse | 59 basis "C_aug-cc-pV6Z-RI diffuse" SPHERICAL
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| H A D | aug-cc-pvdz-ri_diffuse | 33 basis "C_aug-cc-pVDZ-RI diffuse" SPHERICAL
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| H A D | aug-cc-pvtz-ri_diffuse | 39 basis "C_aug-cc-pVTZ-RI diffuse" SPHERICAL
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| H A D | aug-cc-pvqz-ri_diffuse | 45 basis "C_aug-cc-pVQZ-RI diffuse" SPHERICAL
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| H A D | aug-cc-pvdz_diffuse | 51 basis "C_aug-cc-pVDZ Diffuse" SPHERICAL
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| H A D | aug-cc-pvdz_optri | 81 basis "C_aug-cc-pVDZ_OPTRI" SPHERICAL
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| H A D | aug-cc-pvqz_optri | 113 basis "C_aug-cc-pVQZ_OPTRI" SPHERICAL
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| H A D | aug-cc-pvtz_optri | 87 basis "C_aug-cc-pVTZ_OPTRI" SPHERICAL
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| H A D | aug-pv7z | 21 basis "C_aug-pV7Z" SPHERICAL
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| H A D | aug-cc-pv7z | 126 basis "C_aug-cc-pV7Z" SPHERICAL
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| H A D | aug-cc-pvtz_diffuse | 60 basis "C_aug-cc-pVTZ Diffuse" SPHERICAL
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/basis/libraries/ |
| H A D | aug-pv7z_diffuse | 11 basis "C_aug-pV7Z Diffuse" SPHERICAL
|
| H A D | aug-cc-pv6z_diffuse | 55 basis "C_aug-cc-pV6Z Diffuse" SPHERICAL
|
| H A D | aug-cc-pv6z-ri_diffuse | 59 basis "C_aug-cc-pV6Z-RI diffuse" SPHERICAL
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| H A D | aug-cc-pv5z-ri_diffuse | 53 basis "C_aug-cc-pV5Z-RI diffuse" SPHERICAL
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| H A D | aug-cc-pvdz-ri_diffuse | 33 basis "C_aug-cc-pVDZ-RI diffuse" SPHERICAL
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| H A D | aug-cc-pvtz-ri_diffuse | 39 basis "C_aug-cc-pVTZ-RI diffuse" SPHERICAL
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| H A D | aug-cc-pvqz-ri_diffuse | 45 basis "C_aug-cc-pVQZ-RI diffuse" SPHERICAL
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| H A D | aug-cc-pvdz_diffuse | 51 basis "C_aug-cc-pVDZ Diffuse" SPHERICAL
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| H A D | aug-cc-pvdz_optri | 81 basis "C_aug-cc-pVDZ_OPTRI" SPHERICAL
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