/dports/science/madness/madness-ebb3fd7/src/apps/chem/ |
H A D | gth_pseudopotential.cc | 32 double zeff = 0.0; xmlVLocal->Attribute("Zeff", &zeff); in get_charge_from_file() local
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H A D | molecularbasis.cc | 196 void AtomicBasisSet::modify_dmat_psp(int atn, double zeff){ in modify_dmat_psp()
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | xtb_types.F | 47 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
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H A D | atomic_charges.F | 60 REAL(KIND=dp) :: total_charge, zeff local 151 REAL(KIND=dp) :: zeff local
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H A D | auto_basis.F | 76 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
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H A D | transport_env_types.F | 88 TYPE(C_PTR) :: zeff component 107 REAL(dp), DIMENSION(:), POINTER :: zeff => NULL() component
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H A D | qs_local_rho_types.F | 97 SUBROUTINE calculate_rhoz(rhoz, grid_atom, alpha, zeff, natom, rhoz_tot, harmonics) argument 102 REAL(dp) :: zeff local
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H A D | qs_dftb3_methods.F | 71 SUBROUTINE build_dftb3_diagonal(qs_env, ks_matrix, rho, mcharge, energy, xgamma, zeff, & argument 79 REAL(dp), DIMENSION(:), INTENT(in) :: xgamma, zeff local
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H A D | semi_empirical_types.F | 63 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
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H A D | atom_kind_orbitals.F | 120 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
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | xtb_types.F | 47 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
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H A D | atomic_charges.F | 60 REAL(KIND=dp) :: total_charge, zeff local 151 REAL(KIND=dp) :: zeff local
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H A D | auto_basis.F | 71 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
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H A D | qs_local_rho_types.F | 97 SUBROUTINE calculate_rhoz(rhoz, grid_atom, alpha, zeff, natom, rhoz_tot, harmonics) argument 102 REAL(dp) :: zeff local
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H A D | transport_env_types.F | 88 TYPE(C_PTR) :: zeff component 107 REAL(dp), DIMENSION(:), POINTER :: zeff => NULL() component
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H A D | qs_dftb3_methods.F | 71 SUBROUTINE build_dftb3_diagonal(qs_env, ks_matrix, rho, mcharge, energy, xgamma, zeff, & argument 79 REAL(dp), DIMENSION(:), INTENT(in) :: xgamma, zeff local
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H A D | semi_empirical_types.F | 63 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
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H A D | atom_kind_orbitals.F | 120 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
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/ |
H A D | external_potential_types.F | 78 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 …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/subsys/ |
H A D | external_potential_types.F | 78 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 …]
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/dports/math/py-pystan/pystan-2.19.0.0/pystan/stan/lib/stan_math/lib/boost_1.69.0/boost/log/attributes/ |
H A D | current_process_id.hpp | 41 public constant< process_id >
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/dports/science/xtb/xtb-6.4.1/src/xtb/ |
H A D | repulsion.F90 | 67 real(wp) :: alpha, zeff, kExp, cutoff2 local 186 real(wp) :: alpha, zeff, kExp, cutoff2 local
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H A D | data.f90 | 87 real(wp), allocatable :: zeff(:) component 569 subroutine initRepulsion(self, kExp, kExpLight, rExp, enScale, alpha, zeff, & argument 591 real(wp), intent(in) :: zeff(:) local
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/dports/science/atompaw/atompaw-4.1.1.0/src/ |
H A D | aeatom.F90 | 61 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
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/dports/science/qwalk/mainline-1.0.1-300-g1b7e381/src/basis_function/ |
H A D | Rgaussian_function.cpp | 42 double zeff; in read() local
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