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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_harmonics_atom.F74 harmonics%max_s_harm = 0
191 harmonics%max_s_harm = max_s_harm
201 DO i = 1, max_s_harm
233 DO iso = 1, max_s_harm
259 DO l = 0, indso(1, max_s_harm)
319 DO iso = 1, max_s_harm
352 DO iso = 1, max_s_harm
406 DO iso = 1, max_s_harm
507 CPASSERT(max_s_harm .LE. SIZE(cgc, 4))
513 DO iso = 1, max_s_harm
[all …]
H A Dhartree_local_methods.F116 max_s_harm, nchannels, nr, nspins local
125 max_s_harm = SIZE(vrad_h, 2)
133 ALLOCATE (rho_1(nr, max_s_harm), rho_2(nr, max_s_harm))
145 DO iso = 1, max_s_harm
224 lmax_0, m1, max_iso, max_iso_not0, max_s_harm, maxl, maxso, mepos, n1, nat, natom, & local
323 max_s_harm = harmonics%max_s_harm
338 ALLOCATE (cg_list(2, nsoset(maxl)**2, max_s_harm), cg_n_list(max_s_harm))
409 max_s_harm, llmax, cg_list, cg_n_list, &
616 max_s_harm, llmax, cg_list, cg_n_list, & argument
622 INTEGER, INTENT(IN) :: max_iso_not0, max_s_harm, llmax local
[all …]
H A Dqs_vxc_atom.F1013 ld, lmax12, lmax_expansion, lmin12, m1, m2, max_iso_not0, max_iso_not0_local, max_s_harm, & local
1045 max_s_harm = harmonics%max_s_harm
1052 ALLOCATE (cg_list(2, nsoset(maxl)**2, max_s_harm), cg_n_list(max_s_harm))
1187 max_iso_not0_local, max_s_harm, maxl, maxso, n1, n2, na, ngau1, ngau2, nngau1, nr, nset, & local
1225 max_s_harm = harmonics%max_s_harm
1230 ALLOCATE (cg_list(2, nsoset(maxl)**2, max_s_harm), cg_n_list(max_s_harm), &
1231 dcg_list(2, nsoset(maxl)**2, max_s_harm), dcg_n_list(max_s_harm))
1449 max_iso_not0_local, max_s_harm, maxiso, maxl, maxso, mm1, mm2, n1, n2, na, ngau1, ngau2, & local
1482 max_s_harm = harmonics%max_s_harm
1489 ALLOCATE (cg_list(2, nsoset(maxl)**2, max_s_harm), cg_n_list(max_s_harm), &
[all …]
H A Dqs_rho_atom_methods.F118 lmax_expansion, lmin12, m1, m1s, m2, m2s, max_iso_not0, max_iso_not0_local, max_s_harm, & local
154 max_s_harm = harmonics%max_s_harm
173 ALLOCATE (cg_list(2, nsoset(maxl)**2, max_s_harm), cg_n_list(max_s_harm), &
174 dacg_list(2, nsoset(maxl)**2, max_s_harm), dacg_n_list(max_s_harm), &
175 dbcg_list(2, nsoset(maxl)**2, max_s_harm), dbcg_n_list(max_s_harm), &
196 … max_s_harm, lmax_expansion, cg_list, cg_n_list, max_iso_not0_local)
838 lmax_sphere, lp, m1, m2, max_s_harm, max_s_set, maxl, maxlgto, maxs, mm, mp, na, nat, & local
869 max_s_harm = nsoset(llmax)
876 CALL reallocate(my_CG, 1, max_s_set, 1, max_s_set, 1, max_s_harm)
966 my_CG, na, llmax, maxs, max_s_harm, ll, grid_atom%wa, &
[all …]
H A Dqs_rho0_methods.F93 llmax, m1, m2, max_iso_not0_local, max_s_harm, maxl, maxso, n1, n2, nset local
111 max_s_harm = harmonics%max_s_harm
114 ALLOCATE (cg_list(2, nsoset(maxl)**2, max_s_harm), cg_n_list(max_s_harm))
124 max_s_harm, llmax, cg_list, cg_n_list, max_iso_not0_local)
H A Dqs_electric_field_gradient.F435 max_iso_not0_local, max_s_harm, maxl, maxso, mepos, n1s, n2s, nset, num_pe, size1, size2 local
463 max_s_harm = harmonics%max_s_harm
474 ALLOCATE (cg_list(2, nsoset(maxl)**2, max_s_harm), cg_n_list(max_s_harm))
481 max_s_harm, llmax, cg_list, cg_n_list, max_iso_not0_local)
H A Dqs_rho0_ggrid.F353 lshell, lx, ly, lz, m1, m2, max_iso_not0_local, max_s_harm, maxl, maxso, mepos, n1, n2, & local
546 max_s_harm = harmonics%max_s_harm
549 ALLOCATE (cg_list(2, nsoset(maxl)**2, max_s_harm), cg_n_list(max_s_harm))
631 … max_s_harm, llmax, cg_list, cg_n_list, max_iso_not0_local)
H A Dqs_linres_atom_current.F646 max_iso_not0, max_iso_not0_local, max_max_iso_not0, max_nso, max_s_harm, maxl, maxlgto, & local
736 max_s_harm = harmonics%max_s_harm
754 cg_list(2, nsoset(maxl)**2, max_s_harm), cg_n_list(max_s_harm), &
755 dacg_list(2, nsoset(maxl)**2, max_s_harm), dacg_n_list(max_s_harm), &
788 … max_s_harm, lmax_expansion, cg_list, cg_n_list, max_iso_not0_local)
791 … max_s_harm, lmax_expansion, dacg_list, dacg_n_list, damax_iso_not0_local)
H A Dqs_kind_types.F430 gpw_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, & argument
462 INTEGER, INTENT(OUT), OPTIONAL :: max_iso_not0, max_s_harm local
644 IF (PRESENT(max_s_harm)) THEN
646 max_s_harm = qs_kind%harmonics%max_s_harm
648 max_s_harm = 0
829 max_iso_not0, max_s_harm, n, & local
892 max_s_harm=max_s_harm, &
1140 max_sph_harm = MAX(max_sph_harm, max_s_harm)
H A Dxas_tdp_atom.F242 lp, m1, m2, max_s_harm, max_s_set, maxl, maxlgto, maxs, mm, mp, na, nr, quadrature, stat local
266 max_s_harm = nsoset(llmax)
272 CALL reallocate(my_CG, 1, max_s_set, 1, max_s_set, 1, max_s_harm)
380 my_CG, na, llmax, maxs, max_s_harm, ll, grid_atom%wa, &
382 CALL get_maxl_CG(harmonics, tmp_basis, llmax, max_s_harm)
3061 lmin12, m1, m2, max_iso_not0, max_iso_not0_local, max_s_harm, maxl, maxso, n1, n2, na, & local
3092 max_s_harm = harmonics%max_s_harm
3098 ALLOCATE (cg_list(2, nsoset(maxl)**2, max_s_harm), cg_n_list(max_s_harm))
3109 max_s_harm, lmax(iset1) + lmax(iset2), cg_list, cg_n_list, &
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_harmonics_atom.F74 harmonics%max_s_harm = 0
191 harmonics%max_s_harm = max_s_harm
200 DO i = 1, max_s_harm
222 DO iso = 1, max_s_harm
242 DO l = 0, indso(1, max_s_harm)
315 DO iso = 1, max_s_harm
351 DO iso = 1, max_s_harm
407 DO iso = 1, max_s_harm
506 CPASSERT(max_s_harm .LE. SIZE(cgc, 4))
512 DO iso = 1, max_s_harm
[all …]
H A Dhartree_local_methods.F116 max_s_harm, nchannels, nr, nspins local
125 max_s_harm = SIZE(vrad_h, 2)
133 ALLOCATE (rho_1(nr, max_s_harm), rho_2(nr, max_s_harm))
145 DO iso = 1, max_s_harm
221 lmax_0, m1, max_iso, max_iso_not0, max_s_harm, maxl, maxso, mepos, n1, nat, natom, & local
335 max_s_harm = harmonics%max_s_harm
350 ALLOCATE (cg_list(2, nsoset(maxl)**2, max_s_harm), cg_n_list(max_s_harm))
421 max_s_harm, llmax, cg_list, cg_n_list, &
628 max_s_harm, llmax, cg_list, cg_n_list, & argument
634 INTEGER, INTENT(IN) :: max_iso_not0, max_s_harm, llmax local
[all …]
H A Dqs_vxc_atom.F996 ld, lmax12, lmax_expansion, lmin12, m1, m2, max_iso_not0, max_iso_not0_local, max_s_harm, & local
1028 max_s_harm = harmonics%max_s_harm
1035 ALLOCATE (cg_list(2, nsoset(maxl)**2, max_s_harm), cg_n_list(max_s_harm))
1170 max_iso_not0_local, max_s_harm, maxl, maxso, n1, n2, na, ngau1, ngau2, nngau1, nr, nset, & local
1208 max_s_harm = harmonics%max_s_harm
1213 ALLOCATE (cg_list(2, nsoset(maxl)**2, max_s_harm), cg_n_list(max_s_harm), &
1214 dcg_list(2, nsoset(maxl)**2, max_s_harm), dcg_n_list(max_s_harm))
1432 max_iso_not0_local, max_s_harm, maxiso, maxl, maxso, mm1, mm2, n1, n2, na, ngau1, ngau2, & local
1465 max_s_harm = harmonics%max_s_harm
1472 ALLOCATE (cg_list(2, nsoset(maxl)**2, max_s_harm), cg_n_list(max_s_harm), &
[all …]
H A Dqs_rho_atom_methods.F121 lmax_expansion, lmin12, m1, m1s, m2, m2s, max_iso_not0, max_iso_not0_local, max_s_harm, & local
156 max_s_harm = harmonics%max_s_harm
175 ALLOCATE (cg_list(2, nsoset(maxl)**2, max_s_harm), cg_n_list(max_s_harm), &
176 dacg_list(2, nsoset(maxl)**2, max_s_harm), dacg_n_list(max_s_harm), &
177 dbcg_list(2, nsoset(maxl)**2, max_s_harm), dbcg_n_list(max_s_harm), &
198 … max_s_harm, lmax_expansion, cg_list, cg_n_list, max_iso_not0_local)
830 lmax_sphere, lp, m1, m2, max_s_harm, max_s_set, maxl, maxlgto, maxs, mm, mp, na, nat, & local
862 max_s_harm = nsoset(llmax)
869 CALL reallocate(my_CG, 1, max_s_set, 1, max_s_set, 1, max_s_harm)
959 my_CG, na, llmax, maxs, max_s_harm, ll, grid_atom%wa, &
[all …]
H A Dqs_rho0_methods.F95 llmax, m1, m2, max_iso_not0_local, max_s_harm, maxl, maxso, n1, n2, nset local
113 max_s_harm = harmonics%max_s_harm
116 ALLOCATE (cg_list(2, nsoset(maxl)**2, max_s_harm), cg_n_list(max_s_harm))
126 max_s_harm, llmax, cg_list, cg_n_list, max_iso_not0_local)
H A Dqs_electric_field_gradient.F435 max_iso_not0_local, max_s_harm, maxl, maxso, mepos, n1s, n2s, nset, num_pe, size1, size2 local
463 max_s_harm = harmonics%max_s_harm
474 ALLOCATE (cg_list(2, nsoset(maxl)**2, max_s_harm), cg_n_list(max_s_harm))
481 max_s_harm, llmax, cg_list, cg_n_list, max_iso_not0_local)
H A Dqs_rho0_ggrid.F367 lshell, lx, ly, lz, m1, m2, max_iso_not0_local, max_s_harm, maxl, maxso, mepos, n1, n2, & local
558 max_s_harm = harmonics%max_s_harm
561 ALLOCATE (cg_list(2, nsoset(maxl)**2, max_s_harm), cg_n_list(max_s_harm))
644 … max_s_harm, llmax, cg_list, cg_n_list, max_iso_not0_local)
H A Dqs_linres_atom_current.F646 max_iso_not0, max_iso_not0_local, max_max_iso_not0, max_nso, max_s_harm, maxl, maxlgto, & local
736 max_s_harm = harmonics%max_s_harm
754 cg_list(2, nsoset(maxl)**2, max_s_harm), cg_n_list(max_s_harm), &
755 dacg_list(2, nsoset(maxl)**2, max_s_harm), dacg_n_list(max_s_harm), &
788 … max_s_harm, lmax_expansion, cg_list, cg_n_list, max_iso_not0_local)
791 … max_s_harm, lmax_expansion, dacg_list, dacg_n_list, damax_iso_not0_local)
H A Dqs_kind_types.F428 gpw_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, & argument
460 INTEGER, INTENT(OUT), OPTIONAL :: max_iso_not0, max_s_harm local
642 IF (PRESENT(max_s_harm)) THEN
644 max_s_harm = qs_kind%harmonics%max_s_harm
646 max_s_harm = 0
825 max_iso_not0, max_s_harm, n, & local
887 max_s_harm=max_s_harm, &
1118 max_sph_harm = MAX(max_sph_harm, max_s_harm)
H A Dxas_tdp_atom.F240 lp, m1, m2, max_s_harm, max_s_set, maxl, maxlgto, maxs, mm, mp, na, nr, quadrature, stat local
264 max_s_harm = nsoset(llmax)
270 CALL reallocate(my_CG, 1, max_s_set, 1, max_s_set, 1, max_s_harm)
378 my_CG, na, llmax, maxs, max_s_harm, ll, grid_atom%wa, &
380 CALL get_maxl_CG(harmonics, tmp_basis, llmax, max_s_harm)
3000 lmax12, lmin12, m1, m2, max_iso_not0, max_iso_not0_local, max_s_harm, maxl, maxso, n1, & local
3032 max_s_harm = harmonics%max_s_harm
3038 ALLOCATE (cg_list(2, nsoset(maxl)**2, max_s_harm), cg_n_list(max_s_harm))
3049 max_s_harm, lmax(iset1) + lmax(iset2), cg_list, cg_n_list, &