| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_grid_atom.F | 70 SUBROUTINE allocate_grid_atom(grid_atom) argument
72 TYPE(grid_atom_type), POINTER :: grid_atom local
105 SUBROUTINE deallocate_grid_atom(grid_atom) argument
106 TYPE(grid_atom_type), POINTER :: grid_atom local
186 SUBROUTINE create_grid_atom(grid_atom, nr, na, llmax, ll, quadrature) argument
188 TYPE(grid_atom_type), POINTER :: grid_atom local
|
| H A D | hartree_local_methods.F | 104 SUBROUTINE calculate_Vh_1center(vrad_h, vrad_s, rrad_h, rrad_s, rrad_0, rrad_z, grid_atom) argument
110 TYPE(grid_atom_type), POINTER :: grid_atom local
241 TYPE(grid_atom_type), POINTER :: grid_atom local
465 grid_atom, core_charge, vrrad_z, Vh1_h, Vh1_s, & argument
470 TYPE(grid_atom_type), POINTER :: grid_atom local
534 grid_atom, iatom, core_charge, rrad_z, Vh1_h, Vh1_s, & argument
541 TYPE(grid_atom_type), POINTER :: grid_atom local
|
| H A D | qs_vxc_atom.F | 106 TYPE(grid_atom_type), POINTER :: grid_atom local
473 TYPE(grid_atom_type), POINTER :: grid_atom local
726 SUBROUTINE calc_rho_angular(grid_atom, harmonics, nspins, grad_func, & argument
730 TYPE(grid_atom_type), POINTER :: grid_atom local
847 SUBROUTINE calc_tau_angular(grid_atom, harmonics, nspins, ir, & argument
850 TYPE(grid_atom_type), POINTER :: grid_atom local
907 SUBROUTINE calc_rho_nlcc(grid_atom, nspins, grad_func, & argument
910 TYPE(grid_atom_type), POINTER :: grid_atom local
1005 TYPE(grid_atom_type), POINTER :: grid_atom local
1183 TYPE(grid_atom_type), POINTER :: grid_atom local
[all …]
|
| H A D | qs_local_rho_types.F | 97 SUBROUTINE calculate_rhoz(rhoz, grid_atom, alpha, zeff, natom, rhoz_tot, harmonics) argument
100 TYPE(grid_atom_type) :: grid_atom local
|
| H A D | qs_gapw_densities.F | 67 TYPE(grid_atom_type), POINTER :: grid_atom local
|
| H A D | xas_tdp_atom.F | 245 TYPE(grid_atom_type), POINTER :: grid_atom local
396 SUBROUTINE truncate_radial_grid(grid_atom, max_radius) argument
398 TYPE(grid_atom_type), POINTER :: grid_atom local
1177 TYPE(grid_atom_type), POINTER :: grid_atom local
1374 TYPE(grid_atom_type), POINTER :: grid_atom local
1714 TYPE(grid_atom_type), POINTER :: grid_atom local
2022 TYPE(grid_atom_type), POINTER :: grid_atom local
2780 TYPE(grid_atom_type), POINTER :: grid_atom local
2861 TYPE(grid_atom_type), POINTER :: grid_atom local
3009 TYPE(grid_atom_type), POINTER :: grid_atom local
[all …]
|
| H A D | qs_rho0_types.F | 221 SUBROUTINE calculate_g0(rho0_mpole, grid_atom, ik) argument
224 TYPE(grid_atom_type), POINTER :: grid_atom local
|
| H A D | qs_epr_hyp.F | 102 TYPE(grid_atom_type), POINTER :: grid_atom local
|
| H A D | qs_linres_atom_current.F | 668 TYPE(grid_atom_type), POINTER :: grid_atom local
1195 SUBROUTINE calculate_jrho_atom_ang(jrho1_atom, jrho_h, jrho_s, grid_atom, & argument
1201 TYPE(grid_atom_type), POINTER :: grid_atom local
1431 TYPE(grid_atom_type), POINTER :: grid_atom local
|
| H A D | qs_rho_atom_methods.F | 105 grid_atom, natom, nspins, tot_rho1_h, tot_rho1_s) argument
111 TYPE(grid_atom_type), INTENT(IN) :: grid_atom local
838 TYPE(grid_atom_type), POINTER :: grid_atom local
|
| H A D | qs_linres_epr_ownutils.F | 308 TYPE(grid_atom_type), POINTER :: grid_atom local
578 TYPE(grid_atom_type), POINTER :: grid_atom local
|
| H A D | qs_linres_epr_nablavks.F | 136 TYPE(grid_atom_type), POINTER :: grid_atom local
|
| H A D | xas_tdp_types.F | 270 TYPE(grid_atom_type), POINTER :: grid_atom component
|
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_grid_atom.F | 70 SUBROUTINE allocate_grid_atom(grid_atom) argument
72 TYPE(grid_atom_type), POINTER :: grid_atom local
105 SUBROUTINE deallocate_grid_atom(grid_atom) argument
106 TYPE(grid_atom_type), POINTER :: grid_atom local
186 SUBROUTINE create_grid_atom(grid_atom, nr, na, llmax, ll, quadrature) argument
188 TYPE(grid_atom_type), POINTER :: grid_atom local
|
| H A D | hartree_local_methods.F | 104 SUBROUTINE calculate_Vh_1center(vrad_h, vrad_s, rrad_h, rrad_s, rrad_0, rrad_z, grid_atom) argument
110 TYPE(grid_atom_type), POINTER :: grid_atom local
242 TYPE(grid_atom_type), POINTER :: grid_atom local
453 grid_atom, core_charge, vrrad_z, Vh1_h, Vh1_s, & argument
458 TYPE(grid_atom_type), POINTER :: grid_atom local
522 grid_atom, iatom, core_charge, rrad_z, Vh1_h, Vh1_s, & argument
529 TYPE(grid_atom_type), POINTER :: grid_atom local
|
| H A D | qs_vxc_atom.F | 118 TYPE(grid_atom_type), POINTER :: grid_atom local
493 TYPE(grid_atom_type), POINTER :: grid_atom local
743 SUBROUTINE calc_rho_angular(grid_atom, harmonics, nspins, grad_func, & argument
747 TYPE(grid_atom_type), POINTER :: grid_atom local
864 SUBROUTINE calc_tau_angular(grid_atom, harmonics, nspins, ir, & argument
867 TYPE(grid_atom_type), POINTER :: grid_atom local
924 SUBROUTINE calc_rho_nlcc(grid_atom, nspins, grad_func, & argument
927 TYPE(grid_atom_type), POINTER :: grid_atom local
1022 TYPE(grid_atom_type), POINTER :: grid_atom local
1200 TYPE(grid_atom_type), POINTER :: grid_atom local
[all …]
|
| H A D | qs_local_rho_types.F | 97 SUBROUTINE calculate_rhoz(rhoz, grid_atom, alpha, zeff, natom, rhoz_tot, harmonics) argument
100 TYPE(grid_atom_type) :: grid_atom local
|
| H A D | xas_tdp_atom.F | 247 TYPE(grid_atom_type), POINTER :: grid_atom local
398 SUBROUTINE truncate_radial_grid(grid_atom, max_radius) argument
400 TYPE(grid_atom_type), POINTER :: grid_atom local
1180 TYPE(grid_atom_type), POINTER :: grid_atom local
1370 TYPE(grid_atom_type), POINTER :: grid_atom local
1756 TYPE(grid_atom_type), POINTER :: grid_atom local
2106 TYPE(grid_atom_type), POINTER :: grid_atom local
2845 TYPE(grid_atom_type), POINTER :: grid_atom local
2924 TYPE(grid_atom_type), POINTER :: grid_atom local
3070 TYPE(grid_atom_type), POINTER :: grid_atom local
[all …]
|
| H A D | qs_rho0_types.F | 221 SUBROUTINE calculate_g0(rho0_mpole, grid_atom, ik) argument
224 TYPE(grid_atom_type), POINTER :: grid_atom local
|
| H A D | qs_epr_hyp.F | 102 TYPE(grid_atom_type), POINTER :: grid_atom local
|
| H A D | qs_linres_atom_current.F | 668 TYPE(grid_atom_type), POINTER :: grid_atom local
1195 SUBROUTINE calculate_jrho_atom_ang(jrho1_atom, jrho_h, jrho_s, grid_atom, & argument
1201 TYPE(grid_atom_type), POINTER :: grid_atom local
1431 TYPE(grid_atom_type), POINTER :: grid_atom local
|
| H A D | qs_linres_epr_ownutils.F | 308 TYPE(grid_atom_type), POINTER :: grid_atom local
578 TYPE(grid_atom_type), POINTER :: grid_atom local
|
| H A D | qs_linres_epr_nablavks.F | 138 TYPE(grid_atom_type), POINTER :: grid_atom local
|
| H A D | qs_rho_atom_methods.F | 132 TYPE(grid_atom_type), POINTER :: grid_atom local
845 TYPE(grid_atom_type), POINTER :: grid_atom local
|
| H A D | qs_rho0_methods.F | 371 TYPE(grid_atom_type), POINTER :: grid_atom local
|