/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | hartree_local_methods.F | 223 INTEGER :: bo(2), handle, iat, iatom, ikind, ipgf1, is1, iset1, iso, l_ang, llmax, lmax0, & local 366 DO ipgf1 = 1, npgf(iset1) 367 gexp(1:nr) = EXP(-zet(ipgf1, iset1)*grid_atom%rad2(1:nr))*sqrtwr(1:nr) 369 iso = is1 + (ipgf1 - 1)*n1 + m1 635 … INTEGER :: icg, ipgf1, ipgf2, ir, is1, is2, iset1, & local 661 DO ipgf1 = 1, npgf(iset1) 672 iso1 = is1 + n1*(ipgf1 - 1) + m1 694 iso1 = is1 + n1*(ipgf1 - 1) + m1
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H A D | qs_vxc_atom.F | 1070 DO ipgf1 = 1, npgf(iset1) 1071 ngau1 = n1*(ipgf1 - 1) + m1 1075 g1(1:nr) = EXP(-zet(ipgf1, iset1)*grid_atom%rad2(1:nr)) 1257 DO ipgf1 = 1, npgf(iset1) 1258 ngau1 = n1*(ipgf1 - 1) + m1 1262 g1(1:nr) = EXP(-zet(ipgf1, iset1)*grid_atom%rad2(1:nr)) 1290 dgg(1:nr, lmax12) = dgg(1:nr, lmax12) - 2.0_dp*(zet(ipgf1, iset1) + & 1525 DO ipgf1 = 1, npgf(iset1) 1526 ngau1 = n1*(ipgf1 - 1) + m1 1529 g1(1:nr) = EXP(-zet(ipgf1, iset1)*grid_atom%rad2(1:nr)) [all …]
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H A D | qs_rho_atom_methods.F | 116 iat, iatom, icg, ipgf1, ipgf2, ir, iset1, iset2, iso, iso1, iso1_first, iso1_last, iso2, & local 204 DO ipgf1 = 1, npgf(iset1) 205 iso1_first = nsoset(lmin(iset1) - 1) + 1 + n1s*(ipgf1 - 1) + m1s 206 iso1_last = nsoset(lmax(iset1)) + n1s*(ipgf1 - 1) + m1s 214 g1(1:nr) = EXP(-zet(ipgf1, iset1)*grid_atom%rad2(1:nr)) 231 zet12 = zet(ipgf1, iset1) + zet(ipgf2, iset2) 232 root_zet12 = SQRT(zet(ipgf1, iset1) + zet(ipgf2, iset2)) 260 dgg(1:nr, l - 1) = dgg(1:nr, l - 1) - 2.0_dp*(zet(ipgf1, iset1) & 264 dgg(1:nr, lmax12) = dgg(1:nr, lmax12) - 2.0_dp*(zet(ipgf1, iset1) & 326 - 2._dp*REAL(l2, dp)*zet(ipgf1, iset1) & [all …]
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H A D | qs_electric_field_gradient.F | 433 INTEGER :: i, i1, i2, iat, iatom, icg, ipgf1, ipgf2, iset1, iset2, iso, iso1, iso1_first, & local 485 DO ipgf1 = 1, npgf(iset1) 486 iso1_first = nsoset(lmin(iset1) - 1) + 1 + n1s*(ipgf1 - 1) + m1s 487 iso1_last = nsoset(lmax(iset1)) + n1s*(ipgf1 - 1) + m1s 506 zet12 = zet(ipgf1, iset1) + zet(ipgf2, iset2)
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H A D | qs_rho0_methods.F | 92 INTEGER :: handle, icg, ig1, ig2, ipgf1, ipgf2, iset1, iset2, iso, iso1, iso2, l, l1, l2, & local 127 DO ipgf1 = 1, npgf(iset1) 128 zet1 = zet(ipgf1, iset1) 142 ig1 = iso1 + n1*(ipgf1 - 1) + m1
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H A D | qs_rho0_ggrid.F | 352 ikind, ipgf1, ipgf2, is, iset1, iset2, iso, iso1, iso2, ispin, j, l0_ikind, llmax, lmax0, & local 633 DO ipgf1 = 1, npgf(iset1) 642 ig1 = iso1 + n1*(ipgf1 - 1) + m1
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H A D | qs_linres_atom_current.F | 644 ipgf1, ipgf2, ir, iset1, iset2, iso, iso1, iso1_first, iso1_last, iso2, iso2_first, & local 795 DO ipgf1 = 1, npgf(iset1) 796 iso1_first = nsoset(lmin(iset1) - 1) + 1 + n1s*(ipgf1 - 1) + m1s 797 iso1_last = nsoset(lmax(iset1)) + n1s*(ipgf1 - 1) + m1s 805 g1(1:nr) = EXP(-zet(ipgf1, iset1)*grid_atom%rad2(1:nr)) 846 dgg_1(1:nr, l) = 2.0_dp*(zet(ipgf1, iset1) - zet(ipgf2, iset2))&
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H A D | xas_tdp_atom.F | 3060 INTEGER :: handle, ia, ic, icg, ipgf1, ipgf2, iset1, iset2, iso, iso1, iso2, l, ld, lmax12, & local 3114 DO ipgf1 = 1, npgf(iset1) 3115 ngau1 = n1*(ipgf1 - 1) + m1 3119 g1(:) = EXP(-zet(ipgf1, iset1)*grid_atom%rad2(1:nr))
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | hartree_local_methods.F | 220 INTEGER :: bo(2), handle, iat, iatom, ikind, ipgf1, is1, iset1, iso, l_ang, llmax, lmax0, & local 378 DO ipgf1 = 1, npgf(iset1) 379 gexp(1:nr) = EXP(-zet(ipgf1, iset1)*grid_atom%rad2(1:nr))*sqrtwr(1:nr) 381 iso = is1 + (ipgf1 - 1)*n1 + m1 647 … INTEGER :: icg, ipgf1, ipgf2, ir, is1, is2, iset1, & local 673 DO ipgf1 = 1, npgf(iset1) 684 iso1 = is1 + n1*(ipgf1 - 1) + m1 706 iso1 = is1 + n1*(ipgf1 - 1) + m1
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H A D | qs_vxc_atom.F | 1053 DO ipgf1 = 1, npgf(iset1) 1054 ngau1 = n1*(ipgf1 - 1) + m1 1058 g1(1:nr) = EXP(-zet(ipgf1, iset1)*grid_atom%rad2(1:nr)) 1240 DO ipgf1 = 1, npgf(iset1) 1241 ngau1 = n1*(ipgf1 - 1) + m1 1245 g1(1:nr) = EXP(-zet(ipgf1, iset1)*grid_atom%rad2(1:nr)) 1273 dgg(1:nr, lmax12) = dgg(1:nr, lmax12) - 2.0_dp*(zet(ipgf1, iset1) + & 1508 DO ipgf1 = 1, npgf(iset1) 1509 ngau1 = n1*(ipgf1 - 1) + m1 1512 g1(1:nr) = EXP(-zet(ipgf1, iset1)*grid_atom%rad2(1:nr)) [all …]
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H A D | qs_rho_atom_methods.F | 119 iat, iatom, icg, ipgf1, ipgf2, ir, iset1, iset2, iso, iso1, iso1_first, iso1_last, iso2, & local 206 DO ipgf1 = 1, npgf(iset1) 207 iso1_first = nsoset(lmin(iset1) - 1) + 1 + n1s*(ipgf1 - 1) + m1s 208 iso1_last = nsoset(lmax(iset1)) + n1s*(ipgf1 - 1) + m1s 216 g1(1:nr) = EXP(-zet(ipgf1, iset1)*grid_atom%rad2(1:nr)) 233 zet12 = zet(ipgf1, iset1) + zet(ipgf2, iset2) 234 root_zet12 = SQRT(zet(ipgf1, iset1) + zet(ipgf2, iset2)) 262 dgg(1:nr, l - 1) = dgg(1:nr, l - 1) - 2.0_dp*(zet(ipgf1, iset1) & 266 dgg(1:nr, lmax12) = dgg(1:nr, lmax12) - 2.0_dp*(zet(ipgf1, iset1) & 328 - 2._dp*REAL(l2, dp)*zet(ipgf1, iset1) & [all …]
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H A D | qs_electric_field_gradient.F | 433 INTEGER :: i, i1, i2, iat, iatom, icg, ipgf1, ipgf2, iset1, iset2, iso, iso1, iso1_first, & local 485 DO ipgf1 = 1, npgf(iset1) 486 iso1_first = nsoset(lmin(iset1) - 1) + 1 + n1s*(ipgf1 - 1) + m1s 487 iso1_last = nsoset(lmax(iset1)) + n1s*(ipgf1 - 1) + m1s 506 zet12 = zet(ipgf1, iset1) + zet(ipgf2, iset2)
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H A D | qs_rho0_methods.F | 94 INTEGER :: handle, icg, ig1, ig2, ipgf1, ipgf2, iset1, iset2, iso, iso1, iso2, l, l1, l2, & local 129 DO ipgf1 = 1, npgf(iset1) 130 zet1 = zet(ipgf1, iset1) 144 ig1 = iso1 + n1*(ipgf1 - 1) + m1
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H A D | qs_linres_atom_current.F | 644 ipgf1, ipgf2, ir, iset1, iset2, iso, iso1, iso1_first, iso1_last, iso2, iso2_first, & local 795 DO ipgf1 = 1, npgf(iset1) 796 iso1_first = nsoset(lmin(iset1) - 1) + 1 + n1s*(ipgf1 - 1) + m1s 797 iso1_last = nsoset(lmax(iset1)) + n1s*(ipgf1 - 1) + m1s 805 g1(1:nr) = EXP(-zet(ipgf1, iset1)*grid_atom%rad2(1:nr)) 846 dgg_1(1:nr, l) = 2.0_dp*(zet(ipgf1, iset1) - zet(ipgf2, iset2))&
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H A D | qs_rho0_ggrid.F | 366 ikind, ipgf1, ipgf2, is, iset1, iset2, iso, iso1, iso2, ispin, j, l0_ikind, llmax, lmax0, & local 646 DO ipgf1 = 1, npgf(iset1) 655 ig1 = iso1 + n1*(ipgf1 - 1) + m1
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H A D | xas_tdp_atom.F | 2999 INTEGER :: er, handle, ia, ic, icg, ipgf1, ipgf2, iset1, iset2, iso, iso1, iso2, l, ld, & local 3054 DO ipgf1 = 1, npgf(iset1) 3055 ngau1 = n1*(ipgf1 - 1) + m1 3059 g1(:) = EXP(-zet(ipgf1, iset1)*grid_atom%rad2(sr:er))
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