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Feature Request: show available functionals in command line #199
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Description
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:
$ dftd4 --list-funcs
hf
b-lyp
blyp
…
wb97m
ωb97m
omegab97m
am05from
Lines 541 to 822 in bd278d4
| select case(df) | |
| case default | |
| num = p_invalid | |
| case('hf') | |
| num = p_hf | |
| case('b-lyp', 'blyp') | |
| num = p_blyp | |
| case('bpbe') | |
| num = p_bpbe | |
| case('b-p', 'bp86', 'bp', 'b-p86') | |
| num = p_bp | |
| case('bpw', 'b-pw') | |
| num = p_bpw | |
| case('lb94') | |
| num = p_lb94 | |
| case('mpwlyp', 'mpw-lyp') | |
| num = p_mpwlyp | |
| case('mpwpw', 'mpw-pw', 'mpwpw91') | |
| num = p_mpwpw | |
| case('o-lyp', 'olyp') | |
| num = p_olyp | |
| case('opbe') | |
| num = p_opbe | |
| case('pbe') | |
| num = p_pbe | |
| case('rpbe') | |
| num = p_rpbe | |
| case('revpbe') | |
| num = p_revpbe | |
| case('pw86pbe') | |
| num = p_pw86pbe | |
| case('rpw86pbe') | |
| num = p_rpw86pbe | |
| case('pw91') | |
| num = p_pw91 | |
| case('pwp', 'pw-p', 'pw91p86') | |
| num = p_pwp | |
| case('x-lyp', 'xlyp') | |
| num = p_xlyp | |
| case('b97') | |
| num = p_b97 | |
| case('tpss') | |
| num = p_tpss | |
| case('revtpss') | |
| num = p_revtpss | |
| case('scan') | |
| num = p_scan | |
| case('rscan') | |
| num = p_rscan | |
| case('r2scan', 'r²scan') | |
| num = p_r2scan | |
| case('r2scanh', 'r²scanh') | |
| num = p_r2scanh | |
| case('r2scan0', 'r²scan0') | |
| num = p_r2scan0 | |
| case('r2scan50', 'r²scan50') | |
| num = p_r2scan50 | |
| case('b1lyp', 'b1-lyp') | |
| num = p_b1lyp | |
| case('b3-lyp', 'b3lyp') | |
| num = p_b3lyp | |
| case('bh-lyp', 'bhlyp') | |
| num = p_bhlyp | |
| case('b1p', 'b1-p', 'b1p86') | |
| num = p_b1p | |
| case('b3p', 'b3-p', 'b3p86') | |
| num = p_b3p | |
| case('b1pw', 'b1-pw', 'b1pw91') | |
| num = p_b1pw | |
| case('b3pw', 'b3-pw', 'b3pw91') | |
| num = p_b3pw | |
| case('o3-lyp', 'o3lyp') | |
| num = p_o3lyp | |
| case('revpbe0') | |
| num = p_revpbe0 | |
| case('revpbe38') | |
| num = p_revpbe38 | |
| case('pbe0') | |
| num = p_pbe0 | |
| case('pwp1') | |
| num = p_pwp1 | |
| case('pw1pw', 'pw1-pw') | |
| num = p_pw1pw | |
| case('mpw1pw', 'mpw1-pw', 'mpw1pw91') | |
| num = p_mpw1pw | |
| case('mpw1lyp', 'mpw1-lyp') | |
| num = p_mpw1lyp | |
| case('pw6b95') | |
| num = p_pw6b95 | |
| case('tpssh') | |
| num = p_tpssh | |
| case('tpss0') | |
| num = p_tpss0 | |
| case('x3-lyp', 'x3lyp') | |
| num = p_x3lyp | |
| case('m06l') | |
| num = p_m06l | |
| case('m06') | |
| num = p_m06 | |
| case('m06-2x', 'm062x') | |
| num = p_m062x | |
| case('wb97', 'ωb97', 'omegab97') | |
| num = p_wb97 | |
| case('wb97x', 'ωb97x', 'omegab97x') | |
| num = p_wb97x | |
| case('cam-b3lyp') | |
| num = p_camb3lyp | |
| case('lc-blyp') | |
| num = p_lcblyp | |
| case('lh07tsvwn', 'lh07t-svwn') | |
| num = p_lh07tsvwn | |
| case('lh07ssvwn', 'lh07s-svwn') | |
| num = p_lh07ssvwn | |
| case('lh12ctssirpw92', 'lh12ct-ssirpw92') | |
| num = p_lh12ctssirpw92 | |
| case('lh12ctssifpw92', 'lh12ct-ssifpw92') | |
| num = p_lh12ctssifpw92 | |
| case('lh14tcalpbe', 'lh14t-calpbe') | |
| num = p_lh14tcalpbe | |
| case('lh20t') | |
| num = p_lh20t | |
| case('b2plyp', 'b2-plyp') | |
| num = p_b2plyp | |
| case('b2gpplyp', 'b2gp-plyp') | |
| num = p_b2gpplyp | |
| case('mpw2plyp') | |
| num = p_mpw2plyp | |
| case('pwpb95') | |
| num = p_pwpb95 | |
| case('dsdblyp', 'dsd-blyp') | |
| num = p_dsdblyp | |
| case('dsdpbe', 'dsd-pbe') | |
| num = p_dsdpbe | |
| case('dsdpbeb95', 'dsd-pbeb95') | |
| num = p_dsdpbeb95 | |
| case('dsdpbep86', 'dsd-pbep86') | |
| num = p_dsdpbep86 | |
| case('dsdsvwn', 'dsd-svwn') | |
| num = p_dsdsvwn | |
| case('dodblyp', 'dod-blyp') | |
| num = p_dodblyp | |
| case('dodpbe', 'dod-pbe') | |
| num = p_dodpbe | |
| case('dodpbeb95', 'dod-pbeb95') | |
| num = p_dodpbeb95 | |
| case('dodpbep86', 'dod-pbep86') | |
| num = p_dodpbep86 | |
| case('dodsvwn', 'dod-svwn') | |
| num = p_dodsvwn | |
| case('pbe02', 'pbe0-2') | |
| num = p_pbe0_2 | |
| case('pbe0dh', 'pbe0-dh') | |
| num = p_pbe0_dh | |
| case('hf-3c', 'hf3c') | |
| num = p_hf3c | |
| case('hf-3cv', 'hf3cv') | |
| num = p_hf3cv | |
| case('pbeh3c', 'pbeh-3c') | |
| num = p_pbeh3c | |
| case('b973c', 'b97-3c') | |
| num = p_b973c | |
| case('pwgga') | |
| num = p_pwgga | |
| case('dftb3', 'dftb(3ob)') | |
| num = p_dftb_3ob | |
| case('dftb(mio)') | |
| num = p_dftb_mio | |
| case('dftb(pbc)') | |
| num = p_dftb_pbc | |
| case('dftb(matsci)') | |
| num = p_dftb_matsci | |
| case('lc-dftb', 'dftb(ob2)') | |
| num = p_dftb_ob2 | |
| case('hcth120') | |
| num = p_hcth120 | |
| case('ptpss') | |
| num = p_ptpss | |
| case('lc-wpbe', 'lcwpbe') | |
| num = p_lcwpbe | |
| case('bmk') | |
| num = p_bmk | |
| case('b1b95') | |
| num = p_b1b95 | |
| case('bwb6k') | |
| num = p_pwb6k | |
| case('otpss') | |
| num = p_otpss | |
| case('ssb') | |
| num = p_ssb | |
| case('revssb') | |
| num = p_revssb | |
| case('pbesol') | |
| num = p_pbesol | |
| case('pbexalpha') | |
| num = p_pbexalpha | |
| case('pbehpbe') | |
| num = p_pbehpbe | |
| case('hcth407') | |
| num = p_hcth407 | |
| case('n12') | |
| num = p_n12 | |
| case('pkzb') | |
| num = p_pkzb | |
| case('thcth', 'tauhctc') | |
| num = p_thcth | |
| case('m11l') | |
| num = p_m11l | |
| case('mn15l') | |
| num = p_mn15l | |
| case('mpwb1k') | |
| num = p_mpwb1k | |
| case('mpw1kcis') | |
| num = p_mpw1kcis | |
| case('mpwkcis1k') | |
| num = p_mpwkcis1k | |
| case('pbeh1pbe') | |
| num = p_pbeh1pbe | |
| case('pbe1kcis') | |
| num = p_pbe1kcis | |
| case('b97-1') | |
| num = p_b97_1 | |
| case('b97-2') | |
| num = p_b97_2 | |
| case('b98') | |
| num = p_b98 | |
| case('hiss') | |
| num = p_hiss | |
| case('hse03') | |
| num = p_hse03 | |
| case('hse06') | |
| num = p_hse06 | |
| case('hse12') | |
| num = p_hse12 | |
| case('hse12s') | |
| num = p_hse12s | |
| case('hsesol') | |
| num = p_hsesol | |
| case('revtpssh') | |
| num = p_revtpssh | |
| case('tpss1kcis') | |
| num = p_tpss1kcis | |
| case('m05') | |
| num = p_m05 | |
| case('m052x', 'm05-2x') | |
| num = p_m052x | |
| case('m08hx', 'm08-hx') | |
| num = p_m08hx | |
| case('lcwhpbe', 'lc-whpbe') | |
| num = p_lcwhpbe | |
| case('mn12l') | |
| num = p_mn12l | |
| case('tauhcthhyb') | |
| num = p_tauhcthhyb | |
| case('sogga11x') | |
| num = p_sogga11x | |
| case('n12sx') | |
| num = p_n12sx | |
| case('mn12sx') | |
| num = p_mn12sx | |
| case('mn15') | |
| num = p_mn15 | |
| case('glyp', 'g-lyp') | |
| num = p_glyp | |
| case('revpbe0dh', 'revpbe0-dh') | |
| num = p_revpbe0dh | |
| case('revtpss0') | |
| num = p_revtpss0 | |
| case('revdsd-pbep86', 'revdsdpbep86') | |
| num = p_revdsdpbep86 | |
| case('revdsd-pbe', 'revdsd-pbepbe', 'revdsdpbe', 'revdsdpbepbe') | |
| num = p_revdsdpbe | |
| case('revdsd-blyp', 'revdsdblyp') | |
| num = p_revdsdblyp | |
| case('revdod-pbep86', 'revdodpbep86') | |
| num = p_revdodpbep86 | |
| case('b97m') | |
| num = p_b97m | |
| case('wb97m', 'ωb97m', 'omegab97m') | |
| num = p_wb97m | |
| case('am05') | |
| num = p_am05 | |
| end select |
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