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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_gapw_densities.F67 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 Dqs_rho0_methods.F177 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 Dcp_control_utils.F662 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 Dcp_control_types.F316 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 Dpaw_proj_set_types.F206 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 Dqs_rho_atom_methods.F528 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 Dqs_environment.F523 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 Dqs_update_s_mstruct.F87 IF (dft_control%qs_control%gapw_control%nopaw_as_gpw) THEN
H A Dqs_kind_types.F1263 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 Dsurface_dipole.F112 IF (dft_control%qs_control%gapw_control%nopaw_as_gpw) THEN
H A Dqs_environment_methods.F258 IF (dft_control%qs_control%gapw_control%nopaw_as_gpw) THEN
H A Dqs_core_hamiltonian.F391 eps_fit = dft_control%qs_control%gapw_control%eps_fit
H A Dqs_rho0_ggrid.F183 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 Dqs_gapw_densities.F66 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 Dqs_rho0_methods.F184 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 Dcp_control_utils.F645 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 Dcp_control_types.F315 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 Dqs_environment.F507 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 Dpaw_proj_set_types.F206 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 Dqs_rho_atom_methods.F531 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 Dqs_update_s_mstruct.F87 IF (dft_control%qs_control%gapw_control%nopaw_as_gpw) THEN
H A Dsurface_dipole.F109 IF (dft_control%qs_control%gapw_control%nopaw_as_gpw) THEN
H A Dqs_kind_types.F1234 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 Dqs_environment_methods.F257 IF (dft_control%qs_control%gapw_control%nopaw_as_gpw) THEN
H A Dqs_core_hamiltonian.F393 eps_fit = dft_control%qs_control%gapw_control%eps_fit

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