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select case(df) |
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case default |
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num = p_invalid |
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case('hf') |
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num = p_hf |
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case('b-lyp', 'blyp') |
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num = p_blyp |
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case('bpbe') |
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num = p_bpbe |
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case('b-p', 'bp86', 'bp', 'b-p86') |
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num = p_bp |
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case('bpw', 'b-pw') |
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num = p_bpw |
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case('lb94') |
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num = p_lb94 |
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case('mpwlyp', 'mpw-lyp') |
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num = p_mpwlyp |
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case('mpwpw', 'mpw-pw', 'mpwpw91') |
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num = p_mpwpw |
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case('o-lyp', 'olyp') |
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num = p_olyp |
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case('opbe') |
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num = p_opbe |
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case('pbe') |
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num = p_pbe |
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case('rpbe') |
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num = p_rpbe |
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case('revpbe') |
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num = p_revpbe |
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case('pw86pbe') |
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num = p_pw86pbe |
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case('rpw86pbe') |
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num = p_rpw86pbe |
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case('pw91') |
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num = p_pw91 |
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case('pwp', 'pw-p', 'pw91p86') |
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num = p_pwp |
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case('x-lyp', 'xlyp') |
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num = p_xlyp |
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case('b97') |
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num = p_b97 |
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case('tpss') |
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num = p_tpss |
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case('revtpss') |
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num = p_revtpss |
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case('scan') |
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num = p_scan |
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case('rscan') |
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num = p_rscan |
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case('r2scan', 'r²scan') |
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num = p_r2scan |
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case('r2scanh', 'r²scanh') |
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num = p_r2scanh |
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case('r2scan0', 'r²scan0') |
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num = p_r2scan0 |
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case('r2scan50', 'r²scan50') |
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num = p_r2scan50 |
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case('b1lyp', 'b1-lyp') |
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num = p_b1lyp |
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case('b3-lyp', 'b3lyp') |
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num = p_b3lyp |
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case('bh-lyp', 'bhlyp') |
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num = p_bhlyp |
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case('b1p', 'b1-p', 'b1p86') |
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num = p_b1p |
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case('b3p', 'b3-p', 'b3p86') |
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num = p_b3p |
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case('b1pw', 'b1-pw', 'b1pw91') |
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num = p_b1pw |
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case('b3pw', 'b3-pw', 'b3pw91') |
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num = p_b3pw |
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case('o3-lyp', 'o3lyp') |
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num = p_o3lyp |
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case('revpbe0') |
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num = p_revpbe0 |
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case('revpbe38') |
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num = p_revpbe38 |
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case('pbe0') |
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num = p_pbe0 |
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case('pwp1') |
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num = p_pwp1 |
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case('pw1pw', 'pw1-pw') |
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num = p_pw1pw |
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case('mpw1pw', 'mpw1-pw', 'mpw1pw91') |
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num = p_mpw1pw |
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case('mpw1lyp', 'mpw1-lyp') |
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num = p_mpw1lyp |
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case('pw6b95') |
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num = p_pw6b95 |
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case('tpssh') |
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num = p_tpssh |
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case('tpss0') |
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num = p_tpss0 |
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case('x3-lyp', 'x3lyp') |
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num = p_x3lyp |
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case('m06l') |
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num = p_m06l |
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case('m06') |
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num = p_m06 |
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case('m06-2x', 'm062x') |
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num = p_m062x |
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case('wb97', 'ωb97', 'omegab97') |
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num = p_wb97 |
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case('wb97x', 'ωb97x', 'omegab97x') |
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num = p_wb97x |
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case('cam-b3lyp') |
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num = p_camb3lyp |
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case('lc-blyp') |
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num = p_lcblyp |
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case('lh07tsvwn', 'lh07t-svwn') |
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num = p_lh07tsvwn |
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case('lh07ssvwn', 'lh07s-svwn') |
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num = p_lh07ssvwn |
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case('lh12ctssirpw92', 'lh12ct-ssirpw92') |
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num = p_lh12ctssirpw92 |
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case('lh12ctssifpw92', 'lh12ct-ssifpw92') |
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num = p_lh12ctssifpw92 |
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case('lh14tcalpbe', 'lh14t-calpbe') |
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num = p_lh14tcalpbe |
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case('lh20t') |
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num = p_lh20t |
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case('b2plyp', 'b2-plyp') |
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num = p_b2plyp |
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case('b2gpplyp', 'b2gp-plyp') |
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num = p_b2gpplyp |
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case('mpw2plyp') |
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num = p_mpw2plyp |
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case('pwpb95') |
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num = p_pwpb95 |
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case('dsdblyp', 'dsd-blyp') |
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num = p_dsdblyp |
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case('dsdpbe', 'dsd-pbe') |
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num = p_dsdpbe |
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case('dsdpbeb95', 'dsd-pbeb95') |
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num = p_dsdpbeb95 |
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case('dsdpbep86', 'dsd-pbep86') |
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num = p_dsdpbep86 |
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case('dsdsvwn', 'dsd-svwn') |
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num = p_dsdsvwn |
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case('dodblyp', 'dod-blyp') |
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num = p_dodblyp |
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case('dodpbe', 'dod-pbe') |
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num = p_dodpbe |
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case('dodpbeb95', 'dod-pbeb95') |
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num = p_dodpbeb95 |
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case('dodpbep86', 'dod-pbep86') |
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num = p_dodpbep86 |
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case('dodsvwn', 'dod-svwn') |
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num = p_dodsvwn |
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case('pbe02', 'pbe0-2') |
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num = p_pbe0_2 |
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case('pbe0dh', 'pbe0-dh') |
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num = p_pbe0_dh |
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case('hf-3c', 'hf3c') |
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num = p_hf3c |
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case('hf-3cv', 'hf3cv') |
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num = p_hf3cv |
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case('pbeh3c', 'pbeh-3c') |
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num = p_pbeh3c |
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case('b973c', 'b97-3c') |
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num = p_b973c |
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case('pwgga') |
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num = p_pwgga |
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case('dftb3', 'dftb(3ob)') |
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num = p_dftb_3ob |
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case('dftb(mio)') |
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num = p_dftb_mio |
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case('dftb(pbc)') |
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num = p_dftb_pbc |
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case('dftb(matsci)') |
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num = p_dftb_matsci |
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case('lc-dftb', 'dftb(ob2)') |
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num = p_dftb_ob2 |
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case('hcth120') |
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num = p_hcth120 |
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case('ptpss') |
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num = p_ptpss |
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case('lc-wpbe', 'lcwpbe') |
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num = p_lcwpbe |
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case('bmk') |
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num = p_bmk |
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case('b1b95') |
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num = p_b1b95 |
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case('bwb6k') |
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num = p_pwb6k |
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case('otpss') |
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num = p_otpss |
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case('ssb') |
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num = p_ssb |
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case('revssb') |
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num = p_revssb |
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case('pbesol') |
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num = p_pbesol |
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case('pbexalpha') |
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num = p_pbexalpha |
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case('pbehpbe') |
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num = p_pbehpbe |
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case('hcth407') |
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num = p_hcth407 |
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case('n12') |
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num = p_n12 |
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case('pkzb') |
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num = p_pkzb |
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case('thcth', 'tauhctc') |
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num = p_thcth |
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case('m11l') |
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num = p_m11l |
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case('mn15l') |
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num = p_mn15l |
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case('mpwb1k') |
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num = p_mpwb1k |
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case('mpw1kcis') |
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num = p_mpw1kcis |
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case('mpwkcis1k') |
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num = p_mpwkcis1k |
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case('pbeh1pbe') |
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num = p_pbeh1pbe |
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case('pbe1kcis') |
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num = p_pbe1kcis |
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case('b97-1') |
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num = p_b97_1 |
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case('b97-2') |
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num = p_b97_2 |
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case('b98') |
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num = p_b98 |
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case('hiss') |
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num = p_hiss |
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case('hse03') |
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num = p_hse03 |
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case('hse06') |
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num = p_hse06 |
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case('hse12') |
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num = p_hse12 |
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case('hse12s') |
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num = p_hse12s |
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case('hsesol') |
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num = p_hsesol |
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case('revtpssh') |
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num = p_revtpssh |
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case('tpss1kcis') |
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num = p_tpss1kcis |
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case('m05') |
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num = p_m05 |
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case('m052x', 'm05-2x') |
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num = p_m052x |
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case('m08hx', 'm08-hx') |
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num = p_m08hx |
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case('lcwhpbe', 'lc-whpbe') |
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num = p_lcwhpbe |
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case('mn12l') |
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num = p_mn12l |
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case('tauhcthhyb') |
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num = p_tauhcthhyb |
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case('sogga11x') |
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num = p_sogga11x |
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case('n12sx') |
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num = p_n12sx |
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case('mn12sx') |
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num = p_mn12sx |
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case('mn15') |
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num = p_mn15 |
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case('glyp', 'g-lyp') |
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num = p_glyp |
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case('revpbe0dh', 'revpbe0-dh') |
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num = p_revpbe0dh |
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case('revtpss0') |
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num = p_revtpss0 |
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case('revdsd-pbep86', 'revdsdpbep86') |
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num = p_revdsdpbep86 |
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case('revdsd-pbe', 'revdsd-pbepbe', 'revdsdpbe', 'revdsdpbepbe') |
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num = p_revdsdpbe |
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case('revdsd-blyp', 'revdsdblyp') |
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num = p_revdsdblyp |
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case('revdod-pbep86', 'revdodpbep86') |
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num = p_revdodpbep86 |
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case('b97m') |
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num = p_b97m |
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case('wb97m', 'ωb97m', 'omegab97m') |
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num = p_wb97m |
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case('am05') |
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num = p_am05 |
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end select |
Is your feature request related to a problem? Please describe.
dftd4 program does not offer option to show the methods which can be passed to
--func.Describe the solution you'd like
Something like:
from
dftd4/src/dftd4/param.f90
Lines 541 to 822 in bd278d4