/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/dft/ |
H A D | __init__.py | 16 from pyscf.pbc.dft import rks 37 return rks.RKS(cell, *args, **kwargs) 40 RKS.__doc__ = rks.RKS.__doc__ 44 return rks.RKS(cell, *args, **kwargs) 49 ''' + rks.RKS.__doc__
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H A D | uks.py | 34 from pyscf.pbc.dft import rks 67 ks.grids = rks.prune_small_rho_grids_(ks, cell, dm, ks.grids, kpt) 114 return rks.get_rho(mf, dm[0]+dm[1], grids, kpt) 117 class UKS(rks.KohnShamDFT, pbcuhf.UHF): 126 rks.KohnShamDFT.__init__(self, xc) 130 rks.KohnShamDFT.dump_flags(self, verbose) 137 density_fit = rks._patch_df_beckegrids(pbcuhf.UHF.density_fit) 138 mix_density_fit = rks._patch_df_beckegrids(pbcuhf.UHF.mix_density_fit)
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H A D | krks.py | 34 from pyscf.pbc.dft import rks 83 ks.grids = rks.prune_small_rho_grids_(ks, cell, dm, ks.grids, kpts) 132 class KRKS(rks.KohnShamDFT, khf.KRHF): 138 rks.KohnShamDFT.__init__(self, xc) 142 rks.KohnShamDFT.dump_flags(self, verbose) 164 density_fit = rks._patch_df_beckegrids(khf.KRHF.density_fit) 165 mix_density_fit = rks._patch_df_beckegrids(khf.KRHF.mix_density_fit)
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H A D | kuks.py | 33 from pyscf.pbc.dft import rks 66 ks.grids = rks.prune_small_rho_grids_(ks, cell, dm, ks.grids, kpts) 130 class KUKS(rks.KohnShamDFT, kuhf.KUHF): 136 rks.KohnShamDFT.__init__(self, xc) 140 rks.KohnShamDFT.dump_flags(self, verbose) 147 density_fit = rks._patch_df_beckegrids(kuhf.KUHF.density_fit) 148 mix_density_fit = rks._patch_df_beckegrids(kuhf.KUHF.mix_density_fit)
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/dports/emulators/mesen/Mesen-0.9.8-4-g4c701ad6/Core/ |
H A D | OpllChannel.h | 120 uint32_t rks; /* Key scale offset (Rks) */ variable 129 …ut[0], output[1], phase, dphase, pgout, fnum, block, volume, sustine, tll, rks, eg_mode, eg_phase,… in StreamState() 190 rks = 0; in reset() 291 rks = _tables->rksTable[(fnum) >> 8][block][patch.KR]; in UpdateRks() 317 return _tables->dphaseARTable[patch.AR][rks]; in calc_eg_dphase() 320 return _tables->dphaseDRTable[patch.DR][rks]; in calc_eg_dphase() 326 return _tables->dphaseDRTable[patch.RR][rks]; in calc_eg_dphase() 330 return _tables->dphaseDRTable[5][rks]; in calc_eg_dphase() 332 return _tables->dphaseDRTable[patch.RR][rks]; in calc_eg_dphase() 334 return _tables->dphaseDRTable[7][rks]; in calc_eg_dphase()
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/dports/www/p5-WWW-HatenaStar/WWW-HatenaStar-0.04/lib/WWW/ |
H A D | HatenaStar.pm | 125 unless (exists($content->{rks})) { 130 $self->{$url}->{rks} = $content->{rks}; 147 $form{rks} = $self->{$url}->{rks};
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/dft/ |
H A D | gks.py | 29 from pyscf.dft import rks 51 ks.grids = rks.prune_small_rho_grids_(ks, mol, dm_a+dm_b, ks.grids) 57 ks.nlcgrids = rks.prune_small_rho_grids_(ks, mol, dm_a+dm_b, ks.nlcgrids) 120 class GKS(rks.KohnShamDFT, ghf.GHF): 124 rks.KohnShamDFT.__init__(self, xc) 128 rks.KohnShamDFT.dump_flags(self, verbose) 132 energy_elec = rks.energy_elec
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H A D | dks.py | 28 from pyscf.dft import rks 70 ks.grids = rks.prune_small_rho_grids_(ks, mol, dm, ks.grids) 126 energy_elec = rks.energy_elec 129 class DKS(rks.KohnShamDFT, dhf.DHF): 134 rks.KohnShamDFT.__init__(self, xc) 139 rks.KohnShamDFT.dump_flags(self, verbose)
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H A D | __init__.py | 39 from pyscf.dft import rks 65 ''' + rks.RKS.__doc__ 75 return rks.RKS(mol, xc) 81 RKS.__doc__ = rks.RKS.__doc__
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/eph/ |
H A D | __init__.py | 14 from pyscf.eph import rks 21 elif isinstance(mf, dft.rks.RKS): 22 return rks.EPH(mf, **kwargs)
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/xc/ |
H A D | xc_pbe96.F | 120 double precision rks 724 rks = 1.0d0/ks 733 rks2 = rks*rks 740 & - dtdna*rks*dksdna 748 & - dtdnb*rks*dksdna 750 & - t*rks*d2ksdnadnb 757 & - dtdnb*rks*dksdnb 759 & - t*rks*d2ksdnb2 763 rks3 = rks2*rks 766 1 - t*rks*d3ksdna3 [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/xc/ |
H A D | xc_pbe96.F | 120 double precision rks 724 rks = 1.0d0/ks 733 rks2 = rks*rks 740 & - dtdna*rks*dksdna 748 & - dtdnb*rks*dksdna 750 & - t*rks*d2ksdnadnb 757 & - dtdnb*rks*dksdnb 759 & - t*rks*d2ksdnb2 763 rks3 = rks2*rks 766 1 - t*rks*d3ksdna3 [all …]
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/dports/devel/z88dk/z88dk/src/appmake/ |
H A D | rk.c | 15 static char rks = 0; variable 30 { 0, "rks", "Create an .rks file", OPT_BOOL, &rks }, 37 if ( rks ) in rk_exec() 118 if ( rks ) writeword(chksum, fpout); in rk_create()
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/tdscf/ |
H A D | rks.py | 32 from pyscf.dft.rks import KohnShamDFT 206 dft.rks.RKS.TDA = dft.rks_symm.RKS.TDA = lib.class_as_method(TDA) 207 dft.rks.RKS.TDHF = dft.rks_symm.RKS.TDHF = None 209 dft.rks.RKS.TDDFTNoHybrid = dft.rks_symm.RKS.TDDFTNoHybrid = lib.class_as_method(TDDFTNoHybrid) 210 dft.rks.RKS.TDDFT = dft.rks_symm.RKS.TDDFT = tddft 211 dft.rks.RKS.dTDA = dft.rks_symm.RKS.dTDA = lib.class_as_method(dTDA) 212 dft.rks.RKS.dRPA = dft.rks_symm.RKS.dRPA = lib.class_as_method(dRPA)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-plus_u/ |
H A D | H2O-rks-otcg.inp | 1 #CPQA DEPENDS H2O-rks-diag.inp 4 PROJECT H2O-rks-otcg 21 RESTART_FILE_NAME RESTART-rks-diag
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H A D | H2O-rks-otcg-lowdin.inp | 1 #CPQA DEPENDS H2O-rks-diag-lowdin.inp 4 PROJECT H2O-rks-otcg 21 RESTART_FILE_NAME RESTART-rks-diag-lowdin
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H A D | H2O-rks-otcg-mulliken.inp | 1 #CPQA DEPENDS H2O-rks-diag-mulliken.inp 4 PROJECT H2O-rks-otcg 21 RESTART_FILE_NAME RESTART-rks-diag-mulliken
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/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-plus_u/ |
H A D | H2O-rks-otcg.inp | 1 #CPQA DEPENDS H2O-rks-diag.inp 4 PROJECT H2O-rks-otcg 21 RESTART_FILE_NAME RESTART-rks-diag
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H A D | H2O-rks-otcg-mulliken.inp | 1 #CPQA DEPENDS H2O-rks-diag-mulliken.inp 4 PROJECT H2O-rks-otcg 21 RESTART_FILE_NAME RESTART-rks-diag-mulliken
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H A D | H2O-rks-otcg-lowdin.inp | 1 #CPQA DEPENDS H2O-rks-diag-lowdin.inp 4 PROJECT H2O-rks-otcg 21 RESTART_FILE_NAME RESTART-rks-diag-lowdin
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/df/grad/ |
H A D | __init__.py | 1 from . import rhf, uhf, rks, uks 5 RKS = rks.Gradients
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/df/hessian/ |
H A D | __init__.py | 1 from . import rhf, uhf, rks, uks 5 RKS = rks.Hessian
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/dports/math/gap/gap-4.11.0/lib/ |
H A D | operdebug.g | 61 local nams, rks, n, i, str; 64 rks := List(FILTERS, RankFilter); 65 SortParallel(nams, rks); 71 PrintTo(str, n,";",rks[i],"\n");
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-stress/ |
H A D | TEST_FILES | 1 LiH-stress-lda-rks.inp 31 1.0E-14 1.432163E-02 3 LiH-stress-pbe-rks.inp 31 1.0E-14 3.105924E-01
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/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-stress/ |
H A D | TEST_FILES | 1 LiH-stress-lda-rks.inp 31 1.0E-14 1.432173E-02 3 LiH-stress-pbe-rks.inp 31 1.0E-14 3.105924E-01
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