| /dports/science/lammps/lammps-stable_29Sep2021/src/KSPACE/ |
| H A D | pair_coul_streitz.h | 43 double chi, eta, gamma, zeta, zcore; member
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| /dports/science/lammps/lammps-stable_29Sep2021/src/QEQ/ |
| H A D | fix_qeq.h | 73 double *chi, *eta, *gamma, *zeta, *zcore; // qeq parameters variable
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | atom_operators.F | 804 SUBROUTINE atom_relint_setup(integrals, basis, reltyp, zcore, alpha) argument
808 REAL(dp), INTENT(IN) :: zcore local
1201 SUBROUTINE calculate_model_potential(modpot, grid, zcore) argument
1204 REAL(dp), INTENT(IN) :: zcore local
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| H A D | atom_basis.F | 60 n_meth, n_rep, nr_gh, reltyp, zcore, & local
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| H A D | atom_pseudo.F | 73 n_meth, n_rep, nr_gh, reltyp, zcore, & local
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| H A D | atom_types.F | 290 INTEGER :: zcore component
1021 …SUBROUTINE set_atom(atom, basis, state, integrals, orbitals, potential, zcore, pp_calc, do_zmp, do… argument
1029 INTEGER, INTENT(IN), OPTIONAL :: zcore local
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| H A D | atom_energy.F | 88 nder, nr_gh, num_gau, num_gto, num_pol, reltyp, zcore, zval, zz local
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| H A D | atom_fit.F | 1181 REAL(KIND=dp) :: rcov, zcore, zrc, zrch local
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| H A D | atom_utils.F | 2172 SUBROUTINE slater_density(density1, density2, zcore, state, grid) argument
2174 INTEGER, INTENT(IN) :: zcore local
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | atom_operators.F | 805 SUBROUTINE atom_relint_setup(integrals, basis, reltyp, zcore, alpha) argument
809 REAL(dp), INTENT(IN) :: zcore local
1202 SUBROUTINE calculate_model_potential(modpot, grid, zcore) argument
1205 REAL(dp), INTENT(IN) :: zcore local
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| H A D | atom_basis.F | 60 n_meth, n_rep, nr_gh, reltyp, zcore, & local
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| H A D | atom_pseudo.F | 73 n_meth, n_rep, nr_gh, reltyp, zcore, & local
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| H A D | atom_types.F | 290 INTEGER :: zcore component
1021 …SUBROUTINE set_atom(atom, basis, state, integrals, orbitals, potential, zcore, pp_calc, do_zmp, do… argument
1029 INTEGER, INTENT(IN), OPTIONAL :: zcore local
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| H A D | atom_energy.F | 88 nder, nr_gh, num_gau, num_gto, num_pol, reltyp, zcore, zval, zz local
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| H A D | atom_fit.F | 1181 REAL(KIND=dp) :: rcov, zcore, zrc, zrch local
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| H A D | atom_utils.F | 2172 SUBROUTINE slater_density(density1, density2, zcore, state, grid) argument
2174 INTEGER, INTENT(IN) :: zcore local
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| /dports/science/madness/madness-ebb3fd7/src/apps/chem/ |
| H A D | molecularbasis.cc | 200 int zcore = atn - round(zeff); in modify_dmat_psp() local
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| /dports/science/qbox/qbox-public-rel1_73_3/src/ |
| H A D | Species.h | 111 double zcore(void) const { return zcore_; } in zcore() function
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| /dports/science/atompaw/atompaw-4.1.1.0/src/ |
| H A D | atomdata.F90 | 42 REAL(8) :: zvale,zcore component
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| /dports/science/bagel/bagel-1.2.2/src/grad/ |
| H A D | cpcasscf.cc | 152 shared_ptr<Matrix> zcore, gzcore; in solve() local
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| /dports/science/wxmacmolplt/wxmacmolplt-7.7-43-g9a46f7a/src/ |
| H A D | Files.cpp | 2240 long * zcore = new long[cFrame->NumAtoms]; in ParseECPotentials() local
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