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Searched refs:lmax_expansion (Results 1 – 6 of 6) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_vxc_atom.F1044 lmax_expansion = indso(1, max_iso_not0)
1084 IF (lmin12 .LE. lmax_expansion) THEN
1094 IF (lmax12 .GT. lmax_expansion) lmax12 = lmax_expansion
1121 CPASSERT(l <= lmax_expansion)
1224 lmax_expansion = indso(1, max_iso_not0)
1271 IF (lmin12 .LE. lmax_expansion) THEN
1283 IF (lmax12 .GT. lmax_expansion) lmax12 = lmax_expansion
1357 CPASSERT(l <= lmax_expansion)
1481 lmax_expansion = indso(1, max_iso_not0)
1536 IF (lmin12 .LE. lmax_expansion) THEN
[all …]
H A Dqs_linres_atom_current.F645 iso2_last, ispin, l, l_iso, llmax, lmax12, lmax_expansion, lmin12, m1s, m2s, m_iso, & local
735 lmax_expansion = indso(1, max_max_iso_not0)
788 … max_s_harm, lmax_expansion, cg_list, cg_n_list, max_iso_not0_local)
828 IF (lmin12 .LE. lmax_expansion) THEN
830 IF (lmax12 .GT. lmax_expansion) lmax12 = lmax_expansion
968 IF (l .GT. lmax_expansion .OR. l .LT. .0) THEN
970 … WRITE (*, *) 'calculate_jrho_atom_rad: 1 lmax_expansion', lmax_expansion
973 CPASSERT(l <= lmax_expansion)
1082 IF (l .GT. lmax_expansion) THEN
1084 … WRITE (*, *) 'calculate_jrho_atom_rad: 1 lmax_expansion', lmax_expansion
[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
157 lmax_expansion = indso(1, max_iso_not0)
196 … max_s_harm, lmax_expansion, cg_list, cg_n_list, max_iso_not0_local)
199 … max_s_harm, lmax_expansion, dacg_list, dacg_n_list, damax_iso_not0_local)
201 … max_s_harm, lmax_expansion, dbcg_list, dbcg_n_list, dbmax_iso_not0_local)
243 IF (lmin12 .LE. lmax_expansion) THEN
255 IF (lmax12 .GT. lmax_expansion) lmax12 = lmax_expansion
277 CPASSERT(l <= lmax_expansion)
329 CPASSERT(l <= lmax_expansion)
383 CPASSERT(l <= lmax_expansion)
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_vxc_atom.F1027 lmax_expansion = indso(1, max_iso_not0)
1067 IF (lmin12 .LE. lmax_expansion) THEN
1077 IF (lmax12 .GT. lmax_expansion) lmax12 = lmax_expansion
1104 CPASSERT(l <= lmax_expansion)
1207 lmax_expansion = indso(1, max_iso_not0)
1254 IF (lmin12 .LE. lmax_expansion) THEN
1266 IF (lmax12 .GT. lmax_expansion) lmax12 = lmax_expansion
1340 CPASSERT(l <= lmax_expansion)
1464 lmax_expansion = indso(1, max_iso_not0)
1519 IF (lmin12 .LE. lmax_expansion) THEN
[all …]
H A Dqs_linres_atom_current.F645 iso2_last, ispin, l, l_iso, llmax, lmax12, lmax_expansion, lmin12, m1s, m2s, m_iso, & local
735 lmax_expansion = indso(1, max_max_iso_not0)
788 … max_s_harm, lmax_expansion, cg_list, cg_n_list, max_iso_not0_local)
828 IF (lmin12 .LE. lmax_expansion) THEN
830 IF (lmax12 .GT. lmax_expansion) lmax12 = lmax_expansion
968 IF (l .GT. lmax_expansion .OR. l .LT. .0) THEN
970 … WRITE (*, *) 'calculate_jrho_atom_rad: 1 lmax_expansion', lmax_expansion
973 CPASSERT(l <= lmax_expansion)
1082 IF (l .GT. lmax_expansion) THEN
1084 … WRITE (*, *) 'calculate_jrho_atom_rad: 1 lmax_expansion', lmax_expansion
[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
159 lmax_expansion = indso(1, max_iso_not0)
198 … max_s_harm, lmax_expansion, cg_list, cg_n_list, max_iso_not0_local)
201 … max_s_harm, lmax_expansion, dacg_list, dacg_n_list, damax_iso_not0_local)
203 … max_s_harm, lmax_expansion, dbcg_list, dbcg_n_list, dbmax_iso_not0_local)
245 IF (lmin12 .LE. lmax_expansion) THEN
257 IF (lmax12 .GT. lmax_expansion) lmax12 = lmax_expansion
279 CPASSERT(l <= lmax_expansion)
331 CPASSERT(l <= lmax_expansion)
385 CPASSERT(l <= lmax_expansion)
[all …]