Home
last modified time | relevance | path

Searched refs:rks (Results 26 – 50 of 678) sorted by relevance

12345678910>>...28

/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/dft/
H A D__init__.py16 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__
H A Duks.py34 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)
H A Dkrks.py34 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)
H A Dkuks.py33 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)
/dports/emulators/mesen/Mesen-0.9.8-4-g4c701ad6/Core/
H A DOpllChannel.h120 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()
/dports/www/p5-WWW-HatenaStar/WWW-HatenaStar-0.04/lib/WWW/
H A DHatenaStar.pm125 unless (exists($content->{rks})) {
130 $self->{$url}->{rks} = $content->{rks};
147 $form{rks} = $self->{$url}->{rks};
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/dft/
H A Dgks.py29 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
H A Ddks.py28 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)
H A D__init__.py39 from pyscf.dft import rks
65 ''' + rks.RKS.__doc__
75 return rks.RKS(mol, xc)
81 RKS.__doc__ = rks.RKS.__doc__
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/eph/
H A D__init__.py14 from pyscf.eph import rks
21 elif isinstance(mf, dft.rks.RKS):
22 return rks.EPH(mf, **kwargs)
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/xc/
H A Dxc_pbe96.F120 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/xc/
H A Dxc_pbe96.F120 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 …]
/dports/devel/z88dk/z88dk/src/appmake/
H A Drk.c15 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()
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/tdscf/
H A Drks.py32 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)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-plus_u/
H A DH2O-rks-otcg.inp1 #CPQA DEPENDS H2O-rks-diag.inp
4 PROJECT H2O-rks-otcg
21 RESTART_FILE_NAME RESTART-rks-diag
H A DH2O-rks-otcg-lowdin.inp1 #CPQA DEPENDS H2O-rks-diag-lowdin.inp
4 PROJECT H2O-rks-otcg
21 RESTART_FILE_NAME RESTART-rks-diag-lowdin
H A DH2O-rks-otcg-mulliken.inp1 #CPQA DEPENDS H2O-rks-diag-mulliken.inp
4 PROJECT H2O-rks-otcg
21 RESTART_FILE_NAME RESTART-rks-diag-mulliken
/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-plus_u/
H A DH2O-rks-otcg.inp1 #CPQA DEPENDS H2O-rks-diag.inp
4 PROJECT H2O-rks-otcg
21 RESTART_FILE_NAME RESTART-rks-diag
H A DH2O-rks-otcg-mulliken.inp1 #CPQA DEPENDS H2O-rks-diag-mulliken.inp
4 PROJECT H2O-rks-otcg
21 RESTART_FILE_NAME RESTART-rks-diag-mulliken
H A DH2O-rks-otcg-lowdin.inp1 #CPQA DEPENDS H2O-rks-diag-lowdin.inp
4 PROJECT H2O-rks-otcg
21 RESTART_FILE_NAME RESTART-rks-diag-lowdin
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/df/grad/
H A D__init__.py1 from . import rhf, uhf, rks, uks
5 RKS = rks.Gradients
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/df/hessian/
H A D__init__.py1 from . import rhf, uhf, rks, uks
5 RKS = rks.Hessian
/dports/math/gap/gap-4.11.0/lib/
H A Doperdebug.g61 local nams, rks, n, i, str;
64 rks := List(FILTERS, RankFilter);
65 SortParallel(nams, rks);
71 PrintTo(str, n,";",rks[i],"\n");
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-stress/
H A DTEST_FILES1 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
/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-stress/
H A DTEST_FILES1 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

12345678910>>...28