/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_vxc_atom.F | 1080 lmin12 = lmin(iset1) + lmin(iset2) 1084 IF (lmin12 .LE. lmax_expansion) THEN 1087 IF (lmin12 == 0) THEN 1090 gg(1:nr, lmin12) = grid_atom%rad2l(1:nr, lmin12)*g1(1:nr)*g2(1:nr) 1096 DO l = lmin12 + 1, lmax12 1267 lmin12 = lmin(iset1) + lmin(iset2) 1276 IF (lmin12 == 0) THEN 1279 gg(1:nr, lmin12) = grid_atom%rad2l(1:nr, lmin12)*g1(1:nr)*g2(1:nr) 1285 DO l = lmin12 + 1, lmax12 1300 DO l = lmin12, lmax12 [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 228 lmin12 = lmin(iset1) + lmin(iset2) 243 IF (lmin12 .LE. lmax_expansion) THEN 244 IF (lmin12 == 0) THEN 245 gg(1:nr, lmin12) = g1(1:nr)*g2(1:nr) 246 gg_lm1(1:nr, lmin12) = 0.0_dp 247 gg0(1:nr) = gg(1:nr, lmin12) 250 gg(1:nr, lmin12) = grid_atom%rad2l(1:nr, lmin12)*g1(1:nr)*g2(1:nr) 251 gg_lm1(1:nr, lmin12) = grid_atom%rad2l(1:nr, lmin12 - 1)*g1(1:nr)*g2(1:nr) 257 DO l = lmin12 + 1, lmax12
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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 820 lmin12 = lmin(iset1) + lmin(iset2) 828 IF (lmin12 .LE. lmax_expansion) THEN 832 IF (lmin12 == 0) THEN 833 gg(1:nr, lmin12) = g1(1:nr)*g2(1:nr) 834 gg_lm1(1:nr, lmin12) = 0.0_dp 836 gg(1:nr, lmin12) = grid_atom%rad2l(1:nr, lmin12)*g1(1:nr)*g2(1:nr) 837 … gg_lm1(1:nr, lmin12) = grid_atom%rad2l(1:nr, lmin12 - 1)*g1(1:nr)*g2(1:nr) 840 DO l = lmin12 + 1, lmax12 845 DO l = lmin12, lmax12
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H A D | xas_tdp_atom.F | 3061 lmin12, m1, m2, max_iso_not0, max_iso_not0_local, max_s_harm, maxl, maxso, n1, n2, na, & local 3124 lmin12 = lmin(iset1) + lmin(iset2) 3129 IF (lmin12 == 0) THEN 3130 gg(:, lmin12) = g1(:)*g2(:) 3132 gg(:, lmin12) = grid_atom%rad2l(1:nr, lmin12)*g1(:)*g2(:) 3135 DO l = lmin12 + 1, lmax12
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_vxc_atom.F | 1063 lmin12 = lmin(iset1) + lmin(iset2) 1067 IF (lmin12 .LE. lmax_expansion) THEN 1070 IF (lmin12 == 0) THEN 1073 gg(1:nr, lmin12) = grid_atom%rad2l(1:nr, lmin12)*g1(1:nr)*g2(1:nr) 1079 DO l = lmin12 + 1, lmax12 1250 lmin12 = lmin(iset1) + lmin(iset2) 1259 IF (lmin12 == 0) THEN 1262 gg(1:nr, lmin12) = grid_atom%rad2l(1:nr, lmin12)*g1(1:nr)*g2(1:nr) 1268 DO l = lmin12 + 1, lmax12 1283 DO l = lmin12, lmax12 [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 230 lmin12 = lmin(iset1) + lmin(iset2) 245 IF (lmin12 .LE. lmax_expansion) THEN 246 IF (lmin12 == 0) THEN 247 gg(1:nr, lmin12) = g1(1:nr)*g2(1:nr) 248 gg_lm1(1:nr, lmin12) = 0.0_dp 249 gg0(1:nr) = gg(1:nr, lmin12) 252 gg(1:nr, lmin12) = grid_atom%rad2l(1:nr, lmin12)*g1(1:nr)*g2(1:nr) 253 gg_lm1(1:nr, lmin12) = grid_atom%rad2l(1:nr, lmin12 - 1)*g1(1:nr)*g2(1:nr) 259 DO l = lmin12 + 1, lmax12
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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 820 lmin12 = lmin(iset1) + lmin(iset2) 828 IF (lmin12 .LE. lmax_expansion) THEN 832 IF (lmin12 == 0) THEN 833 gg(1:nr, lmin12) = g1(1:nr)*g2(1:nr) 834 gg_lm1(1:nr, lmin12) = 0.0_dp 836 gg(1:nr, lmin12) = grid_atom%rad2l(1:nr, lmin12)*g1(1:nr)*g2(1:nr) 837 … gg_lm1(1:nr, lmin12) = grid_atom%rad2l(1:nr, lmin12 - 1)*g1(1:nr)*g2(1:nr) 840 DO l = lmin12 + 1, lmax12 845 DO l = lmin12, lmax12
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H A D | xas_tdp_atom.F | 3000 lmax12, lmin12, m1, m2, max_iso_not0, max_iso_not0_local, max_s_harm, maxl, maxso, n1, & local 3064 lmin12 = lmin(iset1) + lmin(iset2) 3069 IF (lmin12 == 0) THEN 3070 gg(:, lmin12) = g1(:)*g2(:) 3072 gg(:, lmin12) = grid_atom%rad2l(sr:er, lmin12)*g1(:)*g2(:) 3075 DO l = lmin12 + 1, lmax12
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