active_space_main (definition) in projects: dports

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Searched defs:active_space_main (Results 1 – 2 of 2) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A D	qs_active_space_methods.F	161 CHARACTER(len=*), PARAMETER :: routineN = 'active_space_main', & argument 165 INTEGER :: eri_method, eri_operator, eri_print, handle, i, iatom, ishell, isp, ispin, iw, j, & 166 jm, m, mselect, n1, n2, nactive, nao, natom, ncol, nel, ninactive, ninactive_alpha, & 167 ninactive_beta, nmo, nn1, nn2, nspins, ntot, zval 168 INTEGER, DIMENSION(2) :: nactive_orb, nepol, ninactive_orb 171 LOGICAL :: do_kpoints, ex_operator, ex_perd, & 172 explicit, isolated, store_wfn 173 REAL(KIND=dp) :: eri_eps_grid, eri_eps_int, eri_gpw_cutoff, eri_op_param, eri_rcut, & 174 eri_rel_cutoff, fel, focc, maxocc, nze_percentage 180 TYPE(cp_fm_type), POINTER :: fm_ref, fm_target, fmat, mo_coeff [all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A D	qs_active_space_methods.F	161 CHARACTER(len=*), PARAMETER :: routineN = 'active_space_main', & argument 165 INTEGER :: eri_method, eri_operator, eri_print, handle, i, iatom, ishell, isp, ispin, iw, j, & 166 jm, m, mselect, n1, n2, nactive, nao, natom, ncol, nel, ninactive, ninactive_alpha, & 167 ninactive_beta, nmo, nn1, nn2, nspins, ntot, zval 168 INTEGER, DIMENSION(2) :: nactive_orb, nepol, ninactive_orb 171 LOGICAL :: do_kpoints, ex_operator, ex_perd, & 172 explicit, isolated, store_wfn 173 REAL(KIND=dp) :: eri_eps_grid, eri_eps_int, eri_gpw_cutoff, eri_op_param, eri_rcut, & 174 eri_rel_cutoff, fel, focc, maxocc, nze_percentage 180 TYPE(cp_fm_type), POINTER :: fm_ref, fm_target, fmat, mo_coeff [all …]