| /dports/science/libgridxc/libgridxc-libgridxc-0.9.6/Testers/ |
| H A D | test6.m | 28 fxc = load('fxc.out'); variable
39 fxc = reshape( fxc(:,1+3:nf+3),nkf,nkg,nz,nf); variable
91 fxc = splint2D( kfg, fxcDat ); variable
109 fxc = zeros(ns,nrs); variable
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| H A D | test6.f90 | 60 fx(nsx,nf), fxc(nkf,nkg,nz,nf), grho(3,nspin), & variable
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| /dports/science/siesta/siesta-4.1.5/Src/SiestaXC/Testers/ |
| H A D | test6.m | 28 fxc = load('fxc.out'); variable
39 fxc = reshape( fxc(:,1+3:nf+3),nkf,nkg,nz,nf); variable
91 fxc = splint2D( kfg, fxcDat ); variable
109 fxc = zeros(ns,nrs); variable
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| H A D | test6.f90 | 60 fx(nsx,nf), fxc(nkf,nkg,nz,nf), grho(3,nspin), & variable
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| /dports/science/elk/elk-7.2.42/src/ |
| H A D | genspfxcg.f90 | 6 subroutine genspfxcg(fxc) argument
10 complex(8), intent(out) :: fxc(ngrf,4,ngrf,4) local
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| H A D | modfxcifc.f90 | 12 subroutine fxcifc(fxctype,n,rho,rhoup,rhodn,fxc,fxcuu,fxcud,fxcdd) argument
18 real(8), optional, intent(out) :: fxc(n),fxcuu(n),fxcud(n),fxcdd(n) local
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| H A D | genspfxcr.f90 | 23 real(8), allocatable :: fxc(:,:,:) local
161 real(8), intent(out) :: fxc(ld,4,4) local
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| H A D | genfxcr.f90 | 19 real(8), allocatable :: fxc(:),fxcuu(:),fxcud(:),fxcdd(:) local
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| H A D | libxcifc_stub.f90 | 42 subroutine fxcifc_libxc(fxctype,n,rho,rhoup,rhodn,fxc,fxcuu,fxcud,fxcdd) argument
48 real(8), optional :: fxc(n),fxcuu(n),fxcud(n),fxcdd(n) local
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| H A D | tddftsplr.f90 | 23 complex(8), allocatable :: chi(:,:,:,:,:),chit(:),fxc(:,:,:,:) local
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| H A D | libxcifc.f90 | 316 subroutine fxcifc_libxc(fxctype,n,rho,rhoup,rhodn,fxc,fxcuu,fxcud,fxcdd) argument
323 real(8), optional, intent(out) :: fxc(n),fxcuu(n),fxcud(n),fxcdd(n) local
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/dft/ |
| H A D | numint.py | 1137 def nr_rks_fxc(ni, mol, grids, xc_code, dm0, dms, relativity=0, hermi=0, argument
1254 def nr_rks_fxc_st(ni, mol, grids, xc_code, dm0, dms_alpha, relativity=0, singlet=True, argument
1378 def _rks_gga_wv1(rho0, rho1, vxc, fxc, weight): argument
1393 def _rks_gga_wv2(rho0, rho1, fxc, kxc, weight): argument
1417 def nr_uks_fxc(ni, mol, grids, xc_code, dm0, dms, relativity=0, hermi=0, argument
1564 def _uks_gga_wv1(rho0, rho1, vxc, fxc, weight): argument
1633 def _uks_gga_wv2(rho0, rho1, fxc, kxc, weight): argument
1863 def nr_fxc(mol, grids, xc_code, dm0, dms, spin=0, relativity=0, hermi=0, argument
1942 def nr_fxc(self, mol, grids, xc_code, dm0, dms, spin=0, relativity=0, hermi=0, argument
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| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/xc/ |
| H A D | pawcorrection.py | 107 def four_phi_integrals(self, D_sp, fxc): argument
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| /dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/ |
| H A D | scf-force.cpp.in | 117 arma::vec fxc; local
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| /dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/ |
| H A D | scf-force.cpp.in | 117 arma::vec fxc; local
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| /dports/science/libxc/libxc-5.0.0/ |
| H A D | configure.ac | 146 AC_ARG_ENABLE([fxc], optenable
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| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/lcaotddft/ |
| H A D | __init__.py | 15 fxc=None, td_potential=None, **kwargs): argument
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| H A D | hamiltonian.py | 80 def __init__(self, fxc=None, td_potential=None, scale=None): argument
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| /dports/science/octopus/octopus-10.5/src/hamiltonian/ |
| H A D | fxc_inc.F90 | 20 subroutine xc_get_fxc(xcs, mesh, namespace, rho, ispin, fxc, zfxc) argument
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| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/lrtddft2/ |
| H A D | __init__.py | 41 fxc=None, argument
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| /dports/science/madness/madness-ebb3fd7/src/apps/polar/ |
| H A D | xcfunctional_ldaonly.cc | 157 madness::Tensor<double> XCfunctional::fxc(const std::vector< madness::Tensor<double> >& t, const in… in fxc() function in madness::XCfunctional
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/dft/ |
| H A D | multigrid.py | 1118 def nr_rks_fxc(mydf, xc_code, dm0, dms, hermi=1, with_j=False, argument
1178 def nr_rks_fxc_st(mydf, xc_code, dm0, dms_alpha, hermi=1, singlet=True, with_j=False, argument
1260 def nr_uks_fxc(mydf, xc_code, dm0, dms, hermi=1, with_j=False, argument
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| H A D | numint.py | 537 def nr_rks_fxc(ni, cell, grids, xc_code, dm0, dms, relativity=0, hermi=0, argument
642 def nr_rks_fxc_st(ni, cell, grids, xc_code, dm0, dms_alpha, relativity=0, singlet=True, argument
739 def nr_uks_fxc(ni, cell, grids, xc_code, dm0, dms, relativity=0, hermi=0, argument
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| /dports/science/atompaw/atompaw-4.1.1.0/src/ |
| H A D | excor.F90 | 175 SUBROUTINE pbefunc(den,grad,fxc,dfxcdn,dfxcdgbg) argument
177 REAL(8), INTENT(OUT) :: fxc,dfxcdn,dfxcdgbg local
303 REAL(8),ALLOCATABLE :: gradient(:),gradmag(:),gxc(:),dgxcdr(:),fxc(:) local
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| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/response/ |
| H A D | susceptibility.py | 24 def __init__(self, gs, fxc='ALDA', fxckwargs={}, argument
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