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Searched defs:zeff (Results 1 – 25 of 101) sorted by relevance

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/dports/science/madness/madness-ebb3fd7/src/apps/chem/
H A Dgth_pseudopotential.cc32 double zeff = 0.0; xmlVLocal->Attribute("Zeff", &zeff); in get_charge_from_file() local
H A Dmolecularbasis.cc196 void AtomicBasisSet::modify_dmat_psp(int atn, double zeff){ in modify_dmat_psp()
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dxtb_types.F47 REAL(KIND=dp) :: zeff !effective core charge component
176 …SUBROUTINE get_xtb_atom_param(xtb_parameter, symbol, aname, typ, defined, z, zeff, natorb, lmax, n… argument
186 REAL(KIND=dp), INTENT(OUT), OPTIONAL :: zeff local
262 …SUBROUTINE set_xtb_atom_param(xtb_parameter, aname, typ, defined, z, zeff, natorb, lmax, nao, lao,… argument
271 REAL(KIND=dp), INTENT(IN), OPTIONAL :: zeff local
334 REAL(dp) :: zeff local
H A Datomic_charges.F60 REAL(KIND=dp) :: total_charge, zeff local
151 REAL(KIND=dp) :: zeff local
H A Dauto_basis.F76 REAL(KIND=dp), DIMENSION(0:9) :: zeff, zmax, zmin local
243 REAL(KIND=dp), DIMENSION(0:9) :: zeff, zmax, zmin local
386 REAL(KIND=dp), DIMENSION(0:9) :: zeff, zmax, zmin local
584 SUBROUTINE get_basis_keyfigures(basis_set, lmax, zmin, zmax, zeff) argument
587 REAL(KIND=dp), DIMENSION(0:9), INTENT(OUT) :: zmin, zmax, zeff local
661 SUBROUTINE get_basis_products(lmax, zmin, zmax, zeff, pmin, pmax, peff) argument
663 REAL(KIND=dp), DIMENSION(0:9), INTENT(IN) :: zmin, zmax, zeff local
H A Dtransport_env_types.F88 TYPE(C_PTR) :: zeff component
107 REAL(dp), DIMENSION(:), POINTER :: zeff => NULL() component
H A Dqs_local_rho_types.F97 SUBROUTINE calculate_rhoz(rhoz, grid_atom, alpha, zeff, natom, rhoz_tot, harmonics) argument
102 REAL(dp) :: zeff local
H A Dqs_dftb3_methods.F71 SUBROUTINE build_dftb3_diagonal(qs_env, ks_matrix, rho, mcharge, energy, xgamma, zeff, & argument
79 REAL(dp), DIMENSION(:), INTENT(in) :: xgamma, zeff local
H A Dsemi_empirical_types.F63 REAL(KIND=dp) :: zeff component
366 SUBROUTINE get_se_param(sep, name, typ, defined, z, zeff, natorb, eheat, & argument
376 REAL(KIND=dp), INTENT(OUT), OPTIONAL :: zeff local
464 SUBROUTINE set_se_param(sep, name, typ, defined, z, zeff, natorb, eheat, & argument
474 REAL(KIND=dp), INTENT(IN), OPTIONAL :: zeff local
687 uff, upp, uss, zeff local
H A Datom_kind_orbitals.F120 REAL(KIND=dp) :: al, ear, ok, rk, scal, zeff local
582 REAL(KIND=dp) :: al, aval, cc, cval, ear, rk, xx, zeff local
849 REAL(KIND=dp) :: al, alpha, ear, prefac, rk, zeff local
1182 REAL(KIND=dp) :: ac, zeff local
1294 REAL(KIND=dp) :: ac, zeff local
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dxtb_types.F47 REAL(KIND=dp) :: zeff !effective core charge component
176 …SUBROUTINE get_xtb_atom_param(xtb_parameter, symbol, aname, typ, defined, z, zeff, natorb, lmax, n… argument
186 REAL(KIND=dp), INTENT(OUT), OPTIONAL :: zeff local
262 …SUBROUTINE set_xtb_atom_param(xtb_parameter, aname, typ, defined, z, zeff, natorb, lmax, nao, lao,… argument
271 REAL(KIND=dp), INTENT(IN), OPTIONAL :: zeff local
334 REAL(dp) :: zeff local
H A Datomic_charges.F60 REAL(KIND=dp) :: total_charge, zeff local
151 REAL(KIND=dp) :: zeff local
H A Dauto_basis.F71 REAL(KIND=dp), DIMENSION(0:9) :: zeff, zmax, zmin local
229 REAL(KIND=dp), DIMENSION(0:9) :: zeff, zmax, zmin local
372 REAL(KIND=dp), DIMENSION(0:9) :: zeff, zmax, zmin local
570 SUBROUTINE get_basis_keyfigures(basis_set, lmax, zmin, zmax, zeff) argument
573 REAL(KIND=dp), DIMENSION(0:9), INTENT(OUT) :: zmin, zmax, zeff local
647 SUBROUTINE get_basis_products(lmax, zmin, zmax, zeff, pmin, pmax, peff) argument
649 REAL(KIND=dp), DIMENSION(0:9), INTENT(IN) :: zmin, zmax, zeff local
H A Dqs_local_rho_types.F97 SUBROUTINE calculate_rhoz(rhoz, grid_atom, alpha, zeff, natom, rhoz_tot, harmonics) argument
102 REAL(dp) :: zeff local
H A Dtransport_env_types.F88 TYPE(C_PTR) :: zeff component
107 REAL(dp), DIMENSION(:), POINTER :: zeff => NULL() component
H A Dqs_dftb3_methods.F71 SUBROUTINE build_dftb3_diagonal(qs_env, ks_matrix, rho, mcharge, energy, xgamma, zeff, & argument
79 REAL(dp), DIMENSION(:), INTENT(in) :: xgamma, zeff local
H A Dsemi_empirical_types.F63 REAL(KIND=dp) :: zeff component
366 SUBROUTINE get_se_param(sep, name, typ, defined, z, zeff, natorb, eheat, & argument
376 REAL(KIND=dp), INTENT(OUT), OPTIONAL :: zeff local
464 SUBROUTINE set_se_param(sep, name, typ, defined, z, zeff, natorb, eheat, & argument
474 REAL(KIND=dp), INTENT(IN), OPTIONAL :: zeff local
687 uff, upp, uss, zeff local
H A Datom_kind_orbitals.F120 REAL(KIND=dp) :: al, ear, ok, rk, scal, zeff local
582 REAL(KIND=dp) :: al, aval, cc, cval, ear, rk, xx, zeff local
849 REAL(KIND=dp) :: al, alpha, ear, prefac, rk, zeff local
1182 REAL(KIND=dp) :: ac, zeff local
1294 REAL(KIND=dp) :: ac, zeff local
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/
H A Dexternal_potential_types.F78 zeff, zeff_correction component
128 cerf_ppl, zeff, & component
171 REAL(KIND=dp) :: zeff, & component
678 ccore_charge, core_charge_radius, z, zeff, & argument
686 REAL(KIND=dp), INTENT(OUT), OPTIONAL :: zeff, zeff_correction local
851 nprj_ppnl_max, z, zeff, zeff_correction, & argument
868 REAL(KIND=dp), INTENT(OUT), OPTIONAL :: zeff, zeff_correction local
992 z, zeff, zeff_correction, alpha_core_charge, & argument
1226 SUBROUTINE init_all_potential(potential, itype, zeff, zeff_correction) argument
2482 ccore_charge, core_charge_radius, z, zeff, & argument
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/subsys/
H A Dexternal_potential_types.F78 zeff, zeff_correction component
128 cerf_ppl, zeff, & component
171 REAL(KIND=dp) :: zeff, & component
671 ccore_charge, core_charge_radius, z, zeff, & argument
679 REAL(KIND=dp), INTENT(OUT), OPTIONAL :: zeff, zeff_correction local
844 nprj_ppnl_max, z, zeff, zeff_correction, & argument
861 REAL(KIND=dp), INTENT(OUT), OPTIONAL :: zeff, zeff_correction local
985 z, zeff, zeff_correction, alpha_core_charge, & argument
1219 SUBROUTINE init_all_potential(potential, itype, zeff, zeff_correction) argument
2474 ccore_charge, core_charge_radius, z, zeff, & argument
[all …]
/dports/math/py-pystan/pystan-2.19.0.0/pystan/stan/lib/stan_math/lib/boost_1.69.0/boost/log/attributes/
H A Dcurrent_process_id.hpp41 public constant< process_id >
/dports/science/xtb/xtb-6.4.1/src/xtb/
H A Drepulsion.F9067 real(wp) :: alpha, zeff, kExp, cutoff2 local
186 real(wp) :: alpha, zeff, kExp, cutoff2 local
H A Ddata.f9087 real(wp), allocatable :: zeff(:) component
569 subroutine initRepulsion(self, kExp, kExpLight, rExp, enScale, alpha, zeff, & argument
591 real(wp), intent(in) :: zeff(:) local
/dports/science/atompaw/atompaw-4.1.1.0/src/
H A Daeatom.F9061 REAL(8) :: xocc,qf,small,zeff,hval local
483 REAL(8) :: en0,qcal,qf,rescale,z,small,zeff,xocc,fac local
572 REAL(8) :: en0,qcal,qf,rescale,z,small,zeff,xocc,fac local
722 REAL(8) :: en0,qcal,qf,rescale,z,small,zeff,xocc local
838 REAL(8) :: en0,qcal,qf,rescale,z,small,zeff,ecoul,v0,etxc,eex local
/dports/science/qwalk/mainline-1.0.1-300-g1b7e381/src/basis_function/
H A DRgaussian_function.cpp42 double zeff; in read() local

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