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Searched refs:drho_r (Results 1 – 15 of 15) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_elf_methods.F97 drho_r=drho_struct_r, &
110 ALLOCATE (drho_r(3*nspin))
133 drho_r(3*(ispin - 1) + idir)%pw => drho_struct_r(3*(ispin - 1) + idir)%pw
144 CALL pw_pool_create_pw(auxbas_pw_pool, drho_r(3*(ispin - 1) + idir)%pw, &
148 CALL pw_transfer(tmp_g, drho_r(3*(ispin - 1) + idir)%pw)
153 CALL pw_pool_create_pw(auxbas_pw_pool, drho_r(3*(ispin - 1) + idir)%pw, &
159 rho=drho_r(3*(ispin - 1) + idir), &
175 norm_drho = drho_r(3*(ispin - 1) + 1)%pw%cr3d(i, j, k)**2 + &
176 drho_r(3*(ispin - 1) + 2)%pw%cr3d(i, j, k)**2 + &
177 drho_r(3*(ispin - 1) + 3)%pw%cr3d(i, j, k)**2
[all …]
H A Dqs_rho_types.F73 drho_r => Null(), & component
183 IF (ASSOCIATED(rho_struct%drho_r)) THEN
184 DO i = 1, SIZE(rho_struct%drho_r)
185 CALL pw_release(rho_struct%drho_r(i)%pw)
187 DEALLOCATE (rho_struct%drho_r)
257 SUBROUTINE qs_rho_get(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_r, drho_r, & argument
266 TYPE(pw_p_type), DIMENSION(:), OPTIONAL, POINTER :: rho_r, drho_r, rho_g, drho_g, tau_r, & local
285 IF (PRESENT(drho_r)) drho_r => rho_struct%drho_r
329 SUBROUTINE qs_rho_set(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_r, drho_r, & argument
338 TYPE(pw_p_type), DIMENSION(:), OPTIONAL, POINTER :: rho_r, drho_r, rho_g, drho_g, tau_r, & local
[all …]
H A Dqs_rho_methods.F162 drho_r=drho_r, &
253 IF (my_rebuild_grids .OR. .NOT. ASSOCIATED(drho_r)) THEN
254 IF (ASSOCIATED(drho_r)) THEN
255 DO i = 1, SIZE(drho_r)
256 CALL pw_release(drho_r(i)%pw)
258 DEALLOCATE (drho_r)
260 ALLOCATE (drho_r(3*nspins))
261 CALL qs_rho_set(rho, drho_r=drho_r)
394 drho_r=drho_r, &
612 drho_r=drho_r_in, &
[all …]
H A Dqs_kpp1_env_types.F60 TYPE(pw_p_type), DIMENSION(:, :), POINTER :: drho_r component
115 IF (ASSOCIATED(kpp1_env%drho_r)) THEN
116 DEALLOCATE (kpp1_env%drho_r)
H A Dqs_dispersion_nonloc.F193 TYPE(pw_p_type), ALLOCATABLE, DIMENSION(:, :) :: drho_r local
227 ALLOCATE (drho_r(3, nspin))
230 NULLIFY (drho_r(idir, ispin)%pw)
231 CALL pw_pool_create_pw(pw_pool, drho_r(idir, ispin)%pw, &
235 CALL pw_transfer(tmp_g, drho_r(idir, ispin)%pw)
296 … drho(s, i) = drho(s, i) + drho_r(i, ispin)%pw%cr3d(p + lo(1), q + lo(2), r + lo(3))
525 … *drho_r(idir, ispin)%pw%cr3d(p + lo(1), q + lo(2), r + lo(3))
557 CALL pw_pool_give_back_pw(pw_pool, drho_r(idir, ispin)%pw)
563 DEALLOCATE (rho, drho, drho_r, thetas_g)
H A Dqs_kpp1_env_methods.F117 NULLIFY (kpp1_env%v_rspace, kpp1_env%v_ao, kpp1_env%drho_r, &
727 IF (ASSOCIATED(kpp1_env%drho_r)) THEN
728 DEALLOCATE (kpp1_env%drho_r)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_elf_methods.F97 drho_r=drho_struct_r, &
110 ALLOCATE (drho_r(3*nspin))
133 drho_r(3*(ispin - 1) + idir)%pw => drho_struct_r(3*(ispin - 1) + idir)%pw
144 CALL pw_pool_create_pw(auxbas_pw_pool, drho_r(3*(ispin - 1) + idir)%pw, &
148 CALL pw_transfer(tmp_g, drho_r(3*(ispin - 1) + idir)%pw)
153 CALL pw_pool_create_pw(auxbas_pw_pool, drho_r(3*(ispin - 1) + idir)%pw, &
159 rho=drho_r(3*(ispin - 1) + idir), &
175 norm_drho = drho_r(3*(ispin - 1) + 1)%pw%cr3d(i, j, k)**2 + &
176 drho_r(3*(ispin - 1) + 2)%pw%cr3d(i, j, k)**2 + &
177 drho_r(3*(ispin - 1) + 3)%pw%cr3d(i, j, k)**2
[all …]
H A Dqs_rho_types.F73 drho_r => Null(), & component
183 IF (ASSOCIATED(rho_struct%drho_r)) THEN
184 DO i = 1, SIZE(rho_struct%drho_r)
185 CALL pw_release(rho_struct%drho_r(i)%pw)
187 DEALLOCATE (rho_struct%drho_r)
257 SUBROUTINE qs_rho_get(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_r, drho_r, & argument
266 TYPE(pw_p_type), DIMENSION(:), OPTIONAL, POINTER :: rho_r, drho_r, rho_g, drho_g, tau_r, & local
285 IF (PRESENT(drho_r)) drho_r => rho_struct%drho_r
329 SUBROUTINE qs_rho_set(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_r, drho_r, & argument
338 TYPE(pw_p_type), DIMENSION(:), OPTIONAL, POINTER :: rho_r, drho_r, rho_g, drho_g, tau_r, & local
[all …]
H A Dqs_rho_methods.F159 drho_r=drho_r, &
250 IF (my_rebuild_grids .OR. .NOT. ASSOCIATED(drho_r)) THEN
251 IF (ASSOCIATED(drho_r)) THEN
252 DO i = 1, SIZE(drho_r)
253 CALL pw_release(drho_r(i)%pw)
255 DEALLOCATE (drho_r)
257 ALLOCATE (drho_r(3*nspins))
258 CALL qs_rho_set(rho, drho_r=drho_r)
386 drho_r=drho_r, &
599 drho_r=drho_r_in, &
[all …]
H A Dqs_kpp1_env_types.F60 TYPE(pw_p_type), DIMENSION(:, :), POINTER :: drho_r component
113 IF (ASSOCIATED(kpp1_env%drho_r)) THEN
114 DEALLOCATE (kpp1_env%drho_r)
H A Dqs_dispersion_nonloc.F193 TYPE(pw_p_type), ALLOCATABLE, DIMENSION(:, :) :: drho_r local
227 ALLOCATE (drho_r(3, nspin))
230 NULLIFY (drho_r(idir, ispin)%pw)
231 CALL pw_pool_create_pw(pw_pool, drho_r(idir, ispin)%pw, &
235 CALL pw_transfer(tmp_g, drho_r(idir, ispin)%pw)
296 … drho(s, i) = drho(s, i) + drho_r(i, ispin)%pw%cr3d(p + lo(1), q + lo(2), r + lo(3))
525 … *drho_r(idir, ispin)%pw%cr3d(p + lo(1), q + lo(2), r + lo(3))
557 CALL pw_pool_give_back_pw(pw_pool, drho_r(idir, ispin)%pw)
563 DEALLOCATE (rho, drho, drho_r, thetas_g)
H A Dqs_kpp1_env_methods.F116 NULLIFY (kpp1_env%v_rspace, kpp1_env%v_ao, kpp1_env%drho_r, &
723 IF (ASSOCIATED(kpp1_env%drho_r)) THEN
724 DEALLOCATE (kpp1_env%drho_r)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/xc/
H A Dxc_rho_set_types.F605 NULLIFY (drho_r(idir, ispin)%pw)
714 NULLIFY (drho_r(idir, ispin)%pw)
895 NULLIFY (drho_r(idir, 1)%pw%cr3d)
977 … (drho_r(1, 1)%pw%cr3d(i, j, k) + drho_r(1, 2)%pw%cr3d(i, j, k))**2 + &
978 … (drho_r(2, 1)%pw%cr3d(i, j, k) + drho_r(2, 2)%pw%cr3d(i, j, k))**2 + &
979 … (drho_r(3, 1)%pw%cr3d(i, j, k) + drho_r(3, 2)%pw%cr3d(i, j, k))**2)
1057 drho_r(1, 1)%pw%cr3d(i, j, k)*drho_r(1, 2)%pw%cr3d(i, j, k) + &
1058 drho_r(2, 1)%pw%cr3d(i, j, k)*drho_r(2, 2)%pw%cr3d(i, j, k) + &
1059 drho_r(3, 1)%pw%cr3d(i, j, k)*drho_r(3, 2)%pw%cr3d(i, j, k)
1089 NULLIFY (drho_r(idir, 1)%pw%cr3d)
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/xc/
H A Dxc_rho_set_types.F605 NULLIFY (drho_r(idir, ispin)%pw)
714 NULLIFY (drho_r(idir, ispin)%pw)
895 NULLIFY (drho_r(idir, 1)%pw%cr3d)
977 … (drho_r(1, 1)%pw%cr3d(i, j, k) + drho_r(1, 2)%pw%cr3d(i, j, k))**2 + &
978 … (drho_r(2, 1)%pw%cr3d(i, j, k) + drho_r(2, 2)%pw%cr3d(i, j, k))**2 + &
979 … (drho_r(3, 1)%pw%cr3d(i, j, k) + drho_r(3, 2)%pw%cr3d(i, j, k))**2)
1057 drho_r(1, 1)%pw%cr3d(i, j, k)*drho_r(1, 2)%pw%cr3d(i, j, k) + &
1058 drho_r(2, 1)%pw%cr3d(i, j, k)*drho_r(2, 2)%pw%cr3d(i, j, k) + &
1059 drho_r(3, 1)%pw%cr3d(i, j, k)*drho_r(3, 2)%pw%cr3d(i, j, k)
1089 NULLIFY (drho_r(idir, 1)%pw%cr3d)
[all …]
/dports/science/qbox/qbox-public-rel1_73_3/src/
H A DResponseCmd.cpp358 vector<vector<double> > drho_r; in responseVext() local
360 drho_r.resize(nspin); in responseVext()
364 drho_r[ispin].resize(np012loc); in responseVext()
368 drho_r[ispin][ir] = rhor1[ispin][ir] - rhor2[ispin][ir]; in responseVext()
369 drho_r_tmp[ispin][ir] = complex<double>(drho_r[ispin][ir] * omega, 0.0); in responseVext()
402 drho_r[ispin].resize(n012loc); in responseVext()
405 for (int ir = 0; ir < drho_r[ispin].size(); ir++) in responseVext()
407 drho_r[ispin][ir] = 0.5 * real(drho_r_tmp[ispin][ir] * omega_inv) / in responseVext()
439 MPI_Gatherv(&drho_r[ispin][0], ft2.np012loc(), MPI_DOUBLE, in responseVext()