Searched defs:integrate_v_rspace_one_center (Results 1 – 2 of 2) sorted by relevance
/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_integrate_potential_single.F | 655 CHARACTER(len=*), PARAMETER :: routineN = 'integrate_v_rspace_one_center', & argument 656 routineP = moduleN//':'//routineN 658 INTEGER :: atom_a, dir, group_size, handle, i, iatom, igrid_level, ikind, ipgf, iset, m1, & 659 maxco, maxsgf_set, my_pos, na1, natom_of_kind, ncoa, nkind, nseta, offset, sgfa 660 INTEGER, DIMENSION(3) :: lb, location, tp, ub 661 INTEGER, DIMENSION(:), POINTER :: atom_list, la_max, la_min, npgfa, & 664 LOGICAL :: map_consistent, use_virial 666 REAL(KIND=dp) :: eps_gvg_rspace, eps_rho_rspace 667 REAL(KIND=dp), DIMENSION(3) :: force_a, force_b, ra 668 REAL(KIND=dp), DIMENSION(3, 3) :: my_virial_a, my_virial_b [all …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_integrate_potential_single.F | 665 CHARACTER(len=*), PARAMETER :: routineN = 'integrate_v_rspace_one_center', & argument 666 routineP = moduleN//':'//routineN 668 INTEGER :: atom_a, dir, group_size, handle, i, iatom, igrid_level, ikind, ipgf, iset, m1, & 669 maxco, maxsgf_set, my_pos, na1, natom_of_kind, ncoa, nkind, nseta, offset, sgfa 670 INTEGER, DIMENSION(3) :: lb, location, tp, ub 671 INTEGER, DIMENSION(:), POINTER :: atom_list, la_max, la_min, npgfa, & 676 REAL(KIND=dp) :: eps_rho_rspace, radius 677 REAL(KIND=dp), DIMENSION(3) :: force_a, force_b, ra 678 REAL(KIND=dp), DIMENSION(3, 3) :: my_virial_a, my_virial_b 680 … REAL(KIND=dp), DIMENSION(:, :), POINTER :: hab, pab, rpgfa, sphi_a, work_f, work_i, & [all …]
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