/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_elf_methods.F | 97 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 …]
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H A D | qs_rho_types.F | 73 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 …]
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H A D | qs_rho_methods.F | 162 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 …]
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H A D | qs_kpp1_env_types.F | 60 TYPE(pw_p_type), DIMENSION(:, :), POINTER :: drho_r component 115 IF (ASSOCIATED(kpp1_env%drho_r)) THEN 116 DEALLOCATE (kpp1_env%drho_r)
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H A D | qs_dispersion_nonloc.F | 193 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)
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H A D | qs_kpp1_env_methods.F | 117 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)
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_elf_methods.F | 97 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 …]
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H A D | qs_rho_types.F | 73 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 …]
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H A D | qs_rho_methods.F | 159 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 …]
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H A D | qs_kpp1_env_types.F | 60 TYPE(pw_p_type), DIMENSION(:, :), POINTER :: drho_r component 113 IF (ASSOCIATED(kpp1_env%drho_r)) THEN 114 DEALLOCATE (kpp1_env%drho_r)
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H A D | qs_dispersion_nonloc.F | 193 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)
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H A D | qs_kpp1_env_methods.F | 116 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)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/xc/ |
H A D | xc_rho_set_types.F | 605 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 …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/xc/ |
H A D | xc_rho_set_types.F | 605 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 …]
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/dports/science/qbox/qbox-public-rel1_73_3/src/ |
H A D | ResponseCmd.cpp | 358 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()
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