/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_gapw_densities.F | 67 TYPE(gapw_control_type), POINTER :: gapw_control local 79 NULLIFY (gapw_control) 102 gapw_control => dft_control%qs_control%gapw_control 137 CALL calculate_rho0_atom(gapw_control, rho_atom_set, rho0_atom_set, rho0_mpole, &
|
H A D | qs_rho0_methods.F | 177 TYPE(gapw_control_type), POINTER :: gapw_control local 231 IF (.NOT. (.NOT. paw_atom .AND. gapw_control%nopaw_as_gpw)) THEN 300 IF (.NOT. paw_atom .AND. gapw_control%nopaw_as_gpw) THEN 351 SUBROUTINE init_rho0(local_rho_set, qs_env, gapw_control, tddft) argument 355 TYPE(gapw_control_type), POINTER :: gapw_control local 397 eps_Vrho0 = gapw_control%eps_Vrho0 416 lmaxg = gapw_control%lmax_rho0 417 laddg = gapw_control%ladd_rho0 454 IF (gapw_control%lrho1_eq_lrho0) harmonics%max_iso_not0 = & 488 IF (gapw_control%alpha0_hard_from_input) THEN [all …]
|
H A D | cp_control_utils.F | 662 qs_control%gapw_control%eps_cpc = value 723 …IF (qs_control%gapw_control%alpha0_hard /= 0.0_dp) qs_control%gapw_control%alpha0_hard_from_input … 1699 qs_control%gapw_control%eps_fit, & 1701 qs_control%gapw_control%eps_iso, & 1703 qs_control%gapw_control%eps_svd, & 1705 qs_control%gapw_control%eps_cpc 1713 qs_control%gapw_control%lmax_rho0 1726 qs_control%gapw_control%eps_fit, & 1728 qs_control%gapw_control%eps_iso, & 1730 qs_control%gapw_control%eps_svd [all …]
|
H A D | cp_control_types.F | 316 TYPE(gapw_control_type), POINTER :: gapw_control component 864 SUBROUTINE gapw_control_create(gapw_control) argument 865 TYPE(gapw_control_type), POINTER :: gapw_control local 870 CPASSERT(.NOT. ASSOCIATED(gapw_control)) 871 ALLOCATE (gapw_control) 888 NULLIFY (qs_control%gapw_control) 900 CALL gapw_control_create(qs_control%gapw_control) 930 IF (ASSOCIATED(qs_control%gapw_control)) THEN 931 DEALLOCATE (qs_control%gapw_control)
|
H A D | paw_proj_set_types.F | 206 eps_fit = qs_control%gapw_control%eps_fit 207 eps_iso = qs_control%gapw_control%eps_iso 208 eps_svd = qs_control%gapw_control%eps_svd 209 max_rad_local = qs_control%gapw_control%max_rad_local
|
H A D | qs_rho_atom_methods.F | 528 eps_cpc = dft_control%qs_control%gapw_control%eps_cpc 844 TYPE(gapw_control_type), POINTER :: gapw_control local 864 gapw_control => dft_control%qs_control%gapw_control 866 lmax_sphere = gapw_control%lmax_sphere 930 quadrature = gapw_control%quadrature
|
H A D | qs_environment.F | 523 TYPE(gapw_control_type), POINTER :: gapw_control local 896 lmax_sphere = dft_control%qs_control%gapw_control%lmax_sphere 899 dft_control%qs_control%gapw_control%lmax_sphere = lmax_sphere 1055 gapw_control => dft_control%qs_control%gapw_control 1061 CALL init_rho0(local_rho_set, qs_env, gapw_control, .FALSE.)
|
H A D | qs_update_s_mstruct.F | 87 IF (dft_control%qs_control%gapw_control%nopaw_as_gpw) THEN
|
H A D | qs_kind_types.F | 1263 IF (my_mod_control) qs_control%gapw_control%non_paw_atoms = .FALSE. 1280 qs_control%gapw_control%eps_fit, rc, paw_atom, & 1281 qs_control%gapw_control%force_paw, gpw) 1292 IF (my_mod_control) qs_control%gapw_control%non_paw_atoms = .TRUE. 1303 IF (qs_control%gapw_control%non_paw_atoms) THEN 1304 qs_control%gapw_control%nopaw_as_gpw = .TRUE. 1306 qs_control%gapw_control%nopaw_as_gpw = .FALSE.
|
H A D | surface_dipole.F | 112 IF (dft_control%qs_control%gapw_control%nopaw_as_gpw) THEN
|
H A D | qs_environment_methods.F | 258 IF (dft_control%qs_control%gapw_control%nopaw_as_gpw) THEN
|
H A D | qs_core_hamiltonian.F | 391 eps_fit = dft_control%qs_control%gapw_control%eps_fit
|
H A D | qs_rho0_ggrid.F | 183 IF (.NOT. paw_atom .AND. dft_control%qs_control%gapw_control%nopaw_as_gpw) CYCLE
|
/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_gapw_densities.F | 66 TYPE(gapw_control_type), POINTER :: gapw_control local 80 NULLIFY (gapw_control) 104 gapw_control => dft_control%qs_control%gapw_control 134 CALL calculate_rho0_atom(gapw_control, rho_atom_set, rho0_atom_set, rho0_mpole, &
|
H A D | qs_rho0_methods.F | 184 TYPE(gapw_control_type), POINTER :: gapw_control local 236 IF (.NOT. (.NOT. paw_atom .AND. gapw_control%nopaw_as_gpw)) THEN 305 IF (.NOT. paw_atom .AND. gapw_control%nopaw_as_gpw) THEN 356 SUBROUTINE init_rho0(qs_env, gapw_control, & argument 360 TYPE(gapw_control_type), POINTER :: gapw_control local 409 eps_Vrho0 = gapw_control%eps_Vrho0 428 lmaxg = gapw_control%lmax_rho0 429 laddg = gapw_control%ladd_rho0 463 IF (gapw_control%lrho1_eq_lrho0) harmonics%max_iso_not0 = & 497 IF (gapw_control%alpha0_hard_from_input) THEN [all …]
|
H A D | cp_control_utils.F | 645 qs_control%gapw_control%eps_cpc = value 706 …IF (qs_control%gapw_control%alpha0_hard /= 0.0_dp) qs_control%gapw_control%alpha0_hard_from_input … 1656 qs_control%gapw_control%eps_fit, & 1658 qs_control%gapw_control%eps_iso, & 1660 qs_control%gapw_control%eps_svd, & 1662 qs_control%gapw_control%eps_cpc 1670 qs_control%gapw_control%lmax_rho0 1683 qs_control%gapw_control%eps_fit, & 1685 qs_control%gapw_control%eps_iso, & 1687 qs_control%gapw_control%eps_svd [all …]
|
H A D | cp_control_types.F | 315 TYPE(gapw_control_type), POINTER :: gapw_control component 836 SUBROUTINE gapw_control_create(gapw_control) argument 837 TYPE(gapw_control_type), POINTER :: gapw_control local 842 CPASSERT(.NOT. ASSOCIATED(gapw_control)) 843 ALLOCATE (gapw_control) 860 NULLIFY (qs_control%gapw_control) 872 CALL gapw_control_create(qs_control%gapw_control) 902 IF (ASSOCIATED(qs_control%gapw_control)) THEN 903 DEALLOCATE (qs_control%gapw_control)
|
H A D | qs_environment.F | 507 TYPE(gapw_control_type), POINTER :: gapw_control local 817 lmax_sphere = dft_control%qs_control%gapw_control%lmax_sphere 820 dft_control%qs_control%gapw_control%lmax_sphere = lmax_sphere 975 gapw_control => dft_control%qs_control%gapw_control 976 CALL init_rho_atom(qs_env, gapw_control) 980 CALL init_rho0(qs_env, gapw_control)
|
H A D | paw_proj_set_types.F | 206 eps_fit = qs_control%gapw_control%eps_fit 207 eps_iso = qs_control%gapw_control%eps_iso 208 eps_svd = qs_control%gapw_control%eps_svd 209 max_rad_local = qs_control%gapw_control%max_rad_local
|
H A D | qs_rho_atom_methods.F | 531 eps_cpc = dft_control%qs_control%gapw_control%eps_cpc 822 SUBROUTINE init_rho_atom(qs_env, gapw_control) argument 825 TYPE(gapw_control_type), POINTER :: gapw_control local 859 lmax_sphere = gapw_control%lmax_sphere 923 quadrature = gapw_control%quadrature
|
H A D | qs_update_s_mstruct.F | 87 IF (dft_control%qs_control%gapw_control%nopaw_as_gpw) THEN
|
H A D | surface_dipole.F | 109 IF (dft_control%qs_control%gapw_control%nopaw_as_gpw) THEN
|
H A D | qs_kind_types.F | 1234 qs_control%gapw_control%non_paw_atoms = .FALSE. 1251 qs_control%gapw_control%eps_fit, rc, paw_atom, & 1252 qs_control%gapw_control%force_paw, gpw) 1263 qs_control%gapw_control%non_paw_atoms = .TRUE. 1273 IF (qs_control%gapw_control%non_paw_atoms) THEN 1274 qs_control%gapw_control%nopaw_as_gpw = .TRUE. 1276 qs_control%gapw_control%nopaw_as_gpw = .FALSE.
|
H A D | qs_environment_methods.F | 257 IF (dft_control%qs_control%gapw_control%nopaw_as_gpw) THEN
|
H A D | qs_core_hamiltonian.F | 393 eps_fit = dft_control%qs_control%gapw_control%eps_fit
|