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Searched refs:rho_nlcc (Results 1 – 22 of 22) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_environment_methods.F220 rho_nlcc, rho_nlcc_g, spin_embed_pot, & local
232 …NULLIFY (ewald_env, ewald_pw, new_pw_env, external_vxc, rho_core, rho_nlcc, rho_nlcc_g, vee, vppl,…
320 NULLIFY (rho_nlcc)
321 CALL get_qs_env(qs_env, pw_env=new_pw_env, rho_nlcc=rho_nlcc)
322 IF (ASSOCIATED(rho_nlcc)) THEN
323 CALL pw_release(rho_nlcc%pw)
324 DEALLOCATE (rho_nlcc)
326 ALLOCATE (rho_nlcc)
328 CALL pw_pool_create_pw(auxbas_pw_pool, rho_nlcc%pw, use_data=REALDATA3D)
329 rho_nlcc%pw%in_space = REALSPACE
[all …]
H A Dqs_vxc.F131 TYPE(pw_p_type), POINTER :: rho_nlcc, rho_nlcc_g local
159 rho_nlcc=rho_nlcc, &
283 IF (ASSOCIATED(rho_nlcc)) THEN
286 CALL pw_axpy(rho_nlcc%pw, rho_r(ispin)%pw, factor)
310 IF (ASSOCIATED(rho_nlcc)) THEN
313 CALL pw_axpy(rho_nlcc%pw, rho_r(ispin)%pw, factor)
667 rho_nlcc=rho_nlcc, &
701 IF (ASSOCIATED(rho_nlcc)) THEN
704 CALL pw_axpy(rho_nlcc%pw, rho_r(ispin)%pw, factor)
717 IF (ASSOCIATED(rho_nlcc)) THEN
[all …]
H A Dqs_update_s_mstruct.F72 TYPE(pw_p_type), POINTER :: rho_core, rho_nlcc, rho_nlcc_g, vppl local
121 NULLIFY (rho_nlcc, rho_nlcc_g)
122 CALL get_qs_env(qs_env, rho_nlcc=rho_nlcc, rho_nlcc_g=rho_nlcc_g)
123 IF (ASSOCIATED(rho_nlcc)) THEN
124 CALL calculate_rho_nlcc(rho_nlcc, qs_env)
125 CALL pw_transfer(rho_nlcc%pw, rho_nlcc_g%pw)
H A Dqs_ks_types.F178 rho_nlcc => Null(), & component
357 vppl, rho_core, rho_nlcc, rho_nlcc_g, vee, & argument
385 … TYPE(pw_p_type), OPTIONAL, POINTER :: vppl, rho_core, rho_nlcc, rho_nlcc_g, vee local
467 IF (PRESENT(rho_nlcc)) rho_nlcc => ks_env%rho_nlcc
611 vppl, rho_core, rho_nlcc, rho_nlcc_g, vee, & argument
634 … TYPE(pw_p_type), OPTIONAL, POINTER :: vppl, rho_core, rho_nlcc, rho_nlcc_g, vee local
693 IF (PRESENT(rho_nlcc)) ks_env%rho_nlcc => rho_nlcc
833 IF (ASSOCIATED(ks_env%rho_nlcc)) THEN
834 CALL pw_release(ks_env%rho_nlcc%pw)
835 DEALLOCATE (ks_env%rho_nlcc)
H A Datom_upf.F73 REAL(dp), DIMENSION(:), ALLOCATABLE :: rho_nlcc component
580 ALLOCATE (pot%rho_nlcc(m))
581 pot%rho_nlcc = 0.0_dp
588 CALL parser_get_object(parser, pot%rho_nlcc(icount))
H A Dqs_vxc_atom.F111 REAL(dp), DIMENSION(:, :), POINTER :: rho_h, rho_nlcc, rho_s, tau_h, tau_s, & local
277 NULLIFY (rho_nlcc)
278 rho_nlcc => my_kind_set(ikind)%nlcc_pot
279 IF (ASSOCIATED(rho_nlcc)) donlcc = .TRUE.
322 … ir, rho_nlcc(:, 1), rho_h, rho_s, rho_nlcc(:, 2), drho_h, drho_s)
925 ir, rho_nlcc, rho_h, rho_s, drho_nlcc, drho_h, drho_s)
931 REAL(KIND=dp), DIMENSION(:) :: rho_nlcc local
953 rho = rho_nlcc(ir)/xsp
H A Dqs_ks_methods.F244 TYPE(pw_p_type), POINTER :: rho0_s_rs, rho_core, rho_nlcc, vee, & local
262 v_tau_rspace, v_tau_rspace_aux_fit, matrix_vxc, vee, rho_nlcc, &
285 rho_nlcc=rho_nlcc, &
651 IF (ASSOCIATED(rho_nlcc) .AND. calculate_forces) THEN
H A Dqs_environment_types.F515 …vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, id_nr, local_parti… argument
583 TYPE(pw_p_type), OPTIONAL, POINTER :: vppl, rho_core, rho_nlcc, rho_nlcc_g local
811 rho_nlcc=rho_nlcc, &
H A Datom_sgp.F157 errcc = SUM((cgauss(:) - upf_pot%rho_nlcc(:))**2*upf_pot%r(:)**2*upf_pot%rab(:))
307 errcc = SUM((cgauss(:) - upf_pot%rho_nlcc(:))**2*upf_pot%r(:)**2*upf_pot%rab(:))
716 ccharge(:) = upf_pot%rho_nlcc(:)
H A Dqs_collocate_density.F146 SUBROUTINE calculate_rho_nlcc(rho_nlcc, qs_env) argument
148 TYPE(pw_p_type), INTENT(INOUT) :: rho_nlcc local
319 CALL rs_pw_transfer(rs_rho, rho_nlcc%pw, rs2pw)
H A Datom_utils.F785 … CALL spline3ders(potential%upf_pot%r(1:n), potential%upf_pot%rho_nlcc(1:n), rval(1:m), &
788 … CALL spline3ders(potential%upf_pot%r(1:n), potential%upf_pot%rho_nlcc(1:n), rval(1:m), &
791 … CALL spline3ders(potential%upf_pot%r(1:n), potential%upf_pot%rho_nlcc(1:n), rval(1:m), &
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_environment_methods.F219 rho0_rs, rho_core, rho_nlcc, & local
231 …NULLIFY (ewald_env, ewald_pw, new_pw_env, external_vxc, rho_core, rho_nlcc, rho_nlcc_g, vee, vppl,…
341 NULLIFY (rho_nlcc)
342 CALL get_qs_env(qs_env, pw_env=new_pw_env, rho_nlcc=rho_nlcc)
343 IF (ASSOCIATED(rho_nlcc)) THEN
344 CALL pw_release(rho_nlcc%pw)
345 DEALLOCATE (rho_nlcc)
347 ALLOCATE (rho_nlcc)
349 CALL pw_pool_create_pw(auxbas_pw_pool, rho_nlcc%pw, use_data=REALDATA3D)
350 rho_nlcc%pw%in_space = REALSPACE
[all …]
H A Dqs_vxc.F131 TYPE(pw_p_type), POINTER :: rho_nlcc, rho_nlcc_g local
159 rho_nlcc=rho_nlcc, &
283 IF (ASSOCIATED(rho_nlcc)) THEN
286 CALL pw_axpy(rho_nlcc%pw, rho_r(ispin)%pw, factor)
310 IF (ASSOCIATED(rho_nlcc)) THEN
313 CALL pw_axpy(rho_nlcc%pw, rho_r(ispin)%pw, factor)
667 rho_nlcc=rho_nlcc, &
701 IF (ASSOCIATED(rho_nlcc)) THEN
704 CALL pw_axpy(rho_nlcc%pw, rho_r(ispin)%pw, factor)
717 IF (ASSOCIATED(rho_nlcc)) THEN
[all …]
H A Dqs_update_s_mstruct.F72 TYPE(pw_p_type), POINTER :: rho_core, rho_nlcc, rho_nlcc_g, vppl local
121 NULLIFY (rho_nlcc, rho_nlcc_g)
122 CALL get_qs_env(qs_env, rho_nlcc=rho_nlcc, rho_nlcc_g=rho_nlcc_g)
123 IF (ASSOCIATED(rho_nlcc)) THEN
124 CALL calculate_rho_nlcc(rho_nlcc, qs_env)
125 CALL pw_transfer(rho_nlcc%pw, rho_nlcc_g%pw)
H A Dqs_ks_types.F178 rho_nlcc => Null(), & component
357 vppl, rho_core, rho_nlcc, rho_nlcc_g, vee, & argument
385 … TYPE(pw_p_type), OPTIONAL, POINTER :: vppl, rho_core, rho_nlcc, rho_nlcc_g, vee local
467 IF (PRESENT(rho_nlcc)) rho_nlcc => ks_env%rho_nlcc
611 vppl, rho_core, rho_nlcc, rho_nlcc_g, vee, & argument
634 … TYPE(pw_p_type), OPTIONAL, POINTER :: vppl, rho_core, rho_nlcc, rho_nlcc_g, vee local
693 IF (PRESENT(rho_nlcc)) ks_env%rho_nlcc => rho_nlcc
833 IF (ASSOCIATED(ks_env%rho_nlcc)) THEN
834 CALL pw_release(ks_env%rho_nlcc%pw)
835 DEALLOCATE (ks_env%rho_nlcc)
H A Datom_upf.F73 REAL(dp), DIMENSION(:), ALLOCATABLE :: rho_nlcc component
577 ALLOCATE (pot%rho_nlcc(m))
578 pot%rho_nlcc = 0.0_dp
585 CALL parser_get_object(parser, pot%rho_nlcc(icount))
H A Dqs_vxc_atom.F99 REAL(dp), DIMENSION(:, :), POINTER :: rho_h, rho_nlcc, rho_s, tau_h, tau_s, & local
260 NULLIFY (rho_nlcc)
261 rho_nlcc => qs_kind_set(ikind)%nlcc_pot
262 IF (ASSOCIATED(rho_nlcc)) donlcc = .TRUE.
305 … ir, rho_nlcc(:, 1), rho_h, rho_s, rho_nlcc(:, 2), drho_h, drho_s)
908 ir, rho_nlcc, rho_h, rho_s, drho_nlcc, drho_h, drho_s)
914 REAL(KIND=dp), DIMENSION(:) :: rho_nlcc local
936 rho = rho_nlcc(ir)/xsp
H A Dqs_ks_methods.F239 TYPE(pw_p_type), POINTER :: rho0_s_rs, rho_core, rho_nlcc, vee, & local
258 matrix_vxc, vee, rho_nlcc, ks_env, &
281 rho_nlcc=rho_nlcc, &
636 IF (ASSOCIATED(rho_nlcc) .AND. calculate_forces) THEN
H A Dqs_environment_types.F503 …vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, id_nr, local_parti… argument
571 TYPE(pw_p_type), OPTIONAL, POINTER :: vppl, rho_core, rho_nlcc, rho_nlcc_g local
791 rho_nlcc=rho_nlcc, &
H A Datom_sgp.F157 errcc = SUM((cgauss(:) - upf_pot%rho_nlcc(:))**2*upf_pot%r(:)**2*upf_pot%rab(:))
307 errcc = SUM((cgauss(:) - upf_pot%rho_nlcc(:))**2*upf_pot%r(:)**2*upf_pot%rab(:))
716 ccharge(:) = upf_pot%rho_nlcc(:)
H A Datom_utils.F785 … CALL spline3ders(potential%upf_pot%r(1:n), potential%upf_pot%rho_nlcc(1:n), rval(1:m), &
788 … CALL spline3ders(potential%upf_pot%r(1:n), potential%upf_pot%rho_nlcc(1:n), rval(1:m), &
791 … CALL spline3ders(potential%upf_pot%r(1:n), potential%upf_pot%rho_nlcc(1:n), rval(1:m), &
H A Dqs_collocate_density.F156 SUBROUTINE calculate_rho_nlcc(rho_nlcc, qs_env) argument
158 TYPE(pw_p_type), INTENT(INOUT) :: rho_nlcc local
337 CALL rs_pw_transfer(rs_rho, rho_nlcc%pw, rs2pw)