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Searched refs:ipgf1 (Results 1 – 16 of 16) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dhartree_local_methods.F223 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
H A Dqs_vxc_atom.F1070 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 …]
H A Dqs_rho_atom_methods.F116 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 …]
H A Dqs_electric_field_gradient.F433 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)
H A Dqs_rho0_methods.F92 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
H A Dqs_rho0_ggrid.F352 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
H A Dqs_linres_atom_current.F644 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))&
H A Dxas_tdp_atom.F3060 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))
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dhartree_local_methods.F220 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
H A Dqs_vxc_atom.F1053 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 …]
H A Dqs_rho_atom_methods.F119 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 …]
H A Dqs_electric_field_gradient.F433 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)
H A Dqs_rho0_methods.F94 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
H A Dqs_linres_atom_current.F644 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))&
H A Dqs_rho0_ggrid.F366 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
H A Dxas_tdp_atom.F2999 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))