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Searched refs:my_CG (Results 1 – 18 of 18) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_harmonics_atom.F38 REAL(dp), DIMENSION(:, :, :), POINTER :: my_CG, my_dCG component
85 NULLIFY (harmonics%my_CG)
123 IF (ASSOCIATED(harmonics%my_CG)) THEN
124 DEALLOCATE (harmonics%my_CG)
166 SUBROUTINE create_harmonics_atom(harmonics, my_CG, na, llmax, maxs, max_s_harm, ll, wa, azi, pol) argument
169 REAL(dp), DIMENSION(:, :, :), POINTER :: my_CG local
195 NULLIFY (harmonics%my_CG, harmonics%my_CG_dxyz, harmonics%my_CG_dxyz_asym, harmonics%my_dCG)
196 CALL reallocate(harmonics%my_CG, 1, maxs, 1, maxs, 1, max_s_harm)
203 harmonics%my_CG(1:maxs, is1, i) = my_CG(1:maxs, is1, i)
455 CALL get_none0_cg_list(harmonics%my_CG, &
H A Dhartree_local_methods.F237 REAL(dp), DIMENSION(:, :, :), POINTER :: my_CG, Qlm_gg local
349 NULLIFY (rrad_z, my_CG)
350 my_CG => harmonics%my_CG
410 … nset, npgf, lmin, lmax, nsotot, maxso, nspins, nchan_0, gsph, g0_h_w, my_CG, Qlm_gg)
617 … nset, npgf, lmin, lmax, nsotot, maxso, nspins, nchan_0, gsph, g0_h_w, my_CG, Qlm_gg) argument
630 REAL(dp), DIMENSION(:, :, :), POINTER :: my_CG, Qlm_gg local
657 CALL get_none0_cg_list(my_CG, lmin(iset1), lmax(iset1), lmin(iset2), lmax(iset2), &
682 aVh1b_hh(iso1, iso2) = aVh1b_hh(iso1, iso2) + gVg_h*my_CG(is1, is2, iso)
683 aVh1b_ss(iso1, iso2) = aVh1b_ss(iso1, iso2) + gVg_s*my_CG(is1, is2, iso)
704 aVh1b_hh(iso1, iso2) = aVh1b_hh(iso1, iso2) + gVg_h*my_CG(is1, is2, iso)
[all …]
H A Dqs_rho_atom_methods.F130 REAL(dp), DIMENSION(:, :, :), POINTER :: my_CG, my_dCG local
141 NULLIFY (lmin, lmax, npgf, zet, my_CG, my_dCG, my_CG_dxyz, coeff)
163 my_CG => harmonics%my_CG
366 my_CG(isom1, isom2, iso)/grid_atom%rad2(1:nr)
371 my_CG(isom1, isom2, iso)/grid_atom%rad2(1:nr)
843 REAL(dp), DIMENSION(:, :, :), POINTER :: my_CG local
852 NULLIFY (my_CG, grid_atom, harmonics, atom_list)
876 CALL reallocate(my_CG, 1, max_s_set, 1, max_s_set, 1, max_s_harm)
910 my_CG(iso1, iso2, iso) = rga(il, 1)
918 my_CG(iso1, iso2, iso) = rga(il, 2)
[all …]
H A Dqs_linres_atom_current.F663 REAL(dp), DIMENSION(:, :, :), POINTER :: my_CG local
744 my_CG => harmonics%my_CG
981 my_CG(iso1, iso2, iso)
985 my_CG(iso1, iso2, iso)
1002 my_CG(iso1, iso2, iso)
1007 my_CG(iso1, iso2, iso)
1016 my_CG(iso1, iso2, iso)
1021 my_CG(iso1, iso2, iso)
1027 my_CG(iso1, iso2, iso)
1032 my_CG(iso1, iso2, iso)
[all …]
H A Dqs_vxc_atom.F1021 REAL(dp), DIMENSION(:, :, :), POINTER :: my_CG local
1031 NULLIFY (lmin, lmax, npgf, zet, my_CG, harmonics, grid_atom)
1042 my_CG => harmonics%my_CG
1125 my_CG(iso1, iso2, iso)* &
1198 REAL(dp), DIMENSION(:, :, :), POINTER :: my_CG local
1209 NULLIFY (lmin, lmax, npgf, zet, my_CG, my_CG_dxyz, harmonics, grid_atom)
1220 my_CG => harmonics%my_CG
1362 my_CG(iso1, iso2, iso)
1366 my_CG(iso1, iso2, iso)
1459 REAL(dp), DIMENSION(:, :, :), POINTER :: my_CG, my_dCG local
[all …]
H A Dqs_rho0_methods.F99 REAL(dp), DIMENSION(:, :, :), POINTER :: my_CG local
103 NULLIFY (lmax, lmin, npgf, my_CG, zet)
116 my_CG => harmonics%my_CG
123 CALL get_none0_cg_list(my_CG, lmin(iset1), lmax(iset1), lmin(iset2), lmax(iset2), &
146 … my_CG(iso1, iso2, iso)*gaussint_sph(zet1 + zet2, l + l1 + l2)
H A Dqs_electric_field_gradient.F444 REAL(dp), DIMENSION(:, :, :), POINTER :: my_CG local
451 NULLIFY (lmin, lmax, npgf, zet, my_CG, coeff)
471 my_CG => harmonics%my_CG
480 CALL get_none0_cg_list(my_CG, lmin(iset1), lmax(iset1), lmin(iset2), lmax(iset2), &
548 … vgg(l/2)*CPC_sphere(iso1, iso2)*my_CG(iso1, iso2, iso)
H A Dxas_tdp_atom.F245 REAL(dp), DIMENSION(:, :, :), POINTER :: my_CG local
253 NULLIFY (my_CG, qs_kind_set, tmp_basis, grid_atom, harmonics, qs_control, dft_control)
272 CALL reallocate(my_CG, 1, max_s_set, 1, max_s_set, 1, max_s_harm)
306 my_CG(iso1, iso2, iso) = rga(il, 1)
314 my_CG(iso1, iso2, iso) = rga(il, 2)
380 my_CG, na, llmax, maxs, max_s_harm, ll, grid_atom%wa, &
386 DEALLOCATE (my_CG)
3069 REAL(dp), DIMENSION(:, :, :), POINTER :: my_CG local
3077 NULLIFY (grid_atom, harmonics, ri_basis, qs_kind_set, lmax, lmin, npgf, zet, my_CG)
3090 my_CG => harmonics%my_CG
[all …]
H A Dqs_rho0_ggrid.F630 … CALL get_none0_cg_list(harmonics%my_CG, lmin(iset1), lmax(iset1), lmin(iset2), lmax(iset2), &
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_harmonics_atom.F38 REAL(dp), DIMENSION(:, :, :), POINTER :: my_CG, my_dCG component
85 NULLIFY (harmonics%my_CG)
123 IF (ASSOCIATED(harmonics%my_CG)) THEN
124 DEALLOCATE (harmonics%my_CG)
165 SUBROUTINE create_harmonics_atom(harmonics, my_CG, na, llmax, maxs, max_s_harm, ll, wa, azi, pol) argument
168 REAL(dp), DIMENSION(:, :, :), POINTER :: my_CG local
195 NULLIFY (harmonics%my_CG, harmonics%my_CG_dxyz)
196 CALL reallocate(harmonics%my_CG, 1, maxs, 1, maxs, 1, max_s_harm)
202 harmonics%my_CG(1:maxs, is1, i) = my_CG(1:maxs, is1, i)
454 CALL get_none0_cg_list(harmonics%my_CG, &
H A Dhartree_local_methods.F234 REAL(dp), DIMENSION(:, :, :), POINTER :: my_CG, Qlm_gg local
361 NULLIFY (rrad_z, my_CG)
362 my_CG => harmonics%my_CG
422 … nset, npgf, lmin, lmax, nsotot, maxso, nspins, nchan_0, gsph, g0_h_w, my_CG, Qlm_gg)
629 … nset, npgf, lmin, lmax, nsotot, maxso, nspins, nchan_0, gsph, g0_h_w, my_CG, Qlm_gg) argument
642 REAL(dp), DIMENSION(:, :, :), POINTER :: my_CG, Qlm_gg local
669 CALL get_none0_cg_list(my_CG, lmin(iset1), lmax(iset1), lmin(iset2), lmax(iset2), &
694 aVh1b_hh(iso1, iso2) = aVh1b_hh(iso1, iso2) + gVg_h*my_CG(is1, is2, iso)
695 aVh1b_ss(iso1, iso2) = aVh1b_ss(iso1, iso2) + gVg_s*my_CG(is1, is2, iso)
716 aVh1b_hh(iso1, iso2) = aVh1b_hh(iso1, iso2) + gVg_h*my_CG(is1, is2, iso)
[all …]
H A Dqs_rho_atom_methods.F133 REAL(dp), DIMENSION(:, :, :), POINTER :: my_CG, my_dCG local
143 NULLIFY (lmin, lmax, npgf, zet, my_CG, my_dCG, my_CG_dxyz, coeff)
165 my_CG => harmonics%my_CG
368 my_CG(isom1, isom2, iso)/grid_atom%rad2(1:nr)
373 my_CG(isom1, isom2, iso)/grid_atom%rad2(1:nr)
835 REAL(dp), DIMENSION(:, :, :), POINTER :: my_CG local
850 NULLIFY (my_CG, grid_atom, harmonics, atom_list)
869 CALL reallocate(my_CG, 1, max_s_set, 1, max_s_set, 1, max_s_harm)
903 my_CG(iso1, iso2, iso) = rga(il, 1)
911 my_CG(iso1, iso2, iso) = rga(il, 2)
[all …]
H A Dqs_linres_atom_current.F663 REAL(dp), DIMENSION(:, :, :), POINTER :: my_CG local
744 my_CG => harmonics%my_CG
981 my_CG(iso1, iso2, iso)
985 my_CG(iso1, iso2, iso)
1002 my_CG(iso1, iso2, iso)
1007 my_CG(iso1, iso2, iso)
1016 my_CG(iso1, iso2, iso)
1021 my_CG(iso1, iso2, iso)
1027 my_CG(iso1, iso2, iso)
1032 my_CG(iso1, iso2, iso)
[all …]
H A Dqs_vxc_atom.F1004 REAL(dp), DIMENSION(:, :, :), POINTER :: my_CG local
1014 NULLIFY (lmin, lmax, npgf, zet, my_CG, harmonics, grid_atom)
1025 my_CG => harmonics%my_CG
1108 my_CG(iso1, iso2, iso)* &
1181 REAL(dp), DIMENSION(:, :, :), POINTER :: my_CG local
1192 NULLIFY (lmin, lmax, npgf, zet, my_CG, my_CG_dxyz, harmonics, grid_atom)
1203 my_CG => harmonics%my_CG
1345 my_CG(iso1, iso2, iso)
1349 my_CG(iso1, iso2, iso)
1442 REAL(dp), DIMENSION(:, :, :), POINTER :: my_CG, my_dCG local
[all …]
H A Dqs_rho0_methods.F101 REAL(dp), DIMENSION(:, :, :), POINTER :: my_CG local
105 NULLIFY (lmax, lmin, npgf, my_CG, zet)
118 my_CG => harmonics%my_CG
125 CALL get_none0_cg_list(my_CG, lmin(iset1), lmax(iset1), lmin(iset2), lmax(iset2), &
148 … my_CG(iso1, iso2, iso)*gaussint_sph(zet1 + zet2, l + l1 + l2)
H A Dqs_electric_field_gradient.F444 REAL(dp), DIMENSION(:, :, :), POINTER :: my_CG local
451 NULLIFY (lmin, lmax, npgf, zet, my_CG, coeff)
471 my_CG => harmonics%my_CG
480 CALL get_none0_cg_list(my_CG, lmin(iset1), lmax(iset1), lmin(iset2), lmax(iset2), &
548 … vgg(l/2)*CPC_sphere(iso1, iso2)*my_CG(iso1, iso2, iso)
H A Dxas_tdp_atom.F243 REAL(dp), DIMENSION(:, :, :), POINTER :: my_CG local
251 NULLIFY (my_CG, qs_kind_set, tmp_basis, grid_atom, harmonics, qs_control, dft_control)
270 CALL reallocate(my_CG, 1, max_s_set, 1, max_s_set, 1, max_s_harm)
304 my_CG(iso1, iso2, iso) = rga(il, 1)
312 my_CG(iso1, iso2, iso) = rga(il, 2)
378 my_CG, na, llmax, maxs, max_s_harm, ll, grid_atom%wa, &
384 DEALLOCATE (my_CG)
3008 REAL(dp), DIMENSION(:, :, :), POINTER :: my_CG local
3016 NULLIFY (grid_atom, harmonics, ri_basis, qs_kind_set, lmax, lmin, npgf, zet, my_CG)
3030 my_CG => harmonics%my_CG
[all …]
H A Dqs_rho0_ggrid.F643 … CALL get_none0_cg_list(harmonics%my_CG, lmin(iset1), lmax(iset1), lmin(iset2), lmax(iset2), &