Searched refs:lmax_expansion (Results 1 – 6 of 6) sorted by relevance
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_vxc_atom.F | 1044 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 …]
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H A D | qs_linres_atom_current.F | 645 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 …]
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H A D | qs_rho_atom_methods.F | 118 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 …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_vxc_atom.F | 1027 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 …]
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H A D | qs_linres_atom_current.F | 645 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 …]
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H A D | qs_rho_atom_methods.F | 121 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 …]
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