Searched refs:ecoul_1_0 (Results 1 – 4 of 4) sorted by relevance
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | hartree_local_types.F | 26 ecoul_1_z, ecoul_1_0 component 175 SUBROUTINE set_ecoul_1c(ecoul_1c, iatom, ecoul_1_h, ecoul_1_s, ecoul_1_z, ecoul_1_0) argument 180 ecoul_1_0 local 185 IF (PRESENT(ecoul_1_0)) ecoul_1c(iatom)%ecoul_1_0 = ecoul_1_0
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H A D | hartree_local_methods.F | 542 REAL(dp) :: ecoul_1_0, ecoul_1_h, ecoul_1_s, & local 558 ecoul_1_0 = 0.0_dp 560 ecoul_1_0 = ecoul_1_0 + 0.5_dp*SUM(Vh1_s(:, iso)*rrad_0(:, iso)*grid_atom%wr(:)) 573 CALL set_ecoul_1c(ecoul_1c, iatom, ecoul_1_z=ecoul_1_z, ecoul_1_0=ecoul_1_0) 576 energy_hartree_1c = energy_hartree_1c + ecoul_1_z - ecoul_1_0 581 ate1c(iatom) = ate1c(iatom) + ecoul_1_z - ecoul_1_0
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | hartree_local_types.F | 26 ecoul_1_z, ecoul_1_0 component 175 SUBROUTINE set_ecoul_1c(ecoul_1c, iatom, ecoul_1_h, ecoul_1_s, ecoul_1_z, ecoul_1_0) argument 180 ecoul_1_0 local 185 IF (PRESENT(ecoul_1_0)) ecoul_1c(iatom)%ecoul_1_0 = ecoul_1_0
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H A D | hartree_local_methods.F | 554 REAL(dp) :: ecoul_1_0, ecoul_1_h, ecoul_1_s, & local 570 ecoul_1_0 = 0.0_dp 572 ecoul_1_0 = ecoul_1_0 + 0.5_dp*SUM(Vh1_s(:, iso)*rrad_0(:, iso)*grid_atom%wr(:)) 585 CALL set_ecoul_1c(ecoul_1c, iatom, ecoul_1_z=ecoul_1_z, ecoul_1_0=ecoul_1_0) 588 energy_hartree_1c = energy_hartree_1c + ecoul_1_z - ecoul_1_0 593 ate1c(iatom) = ate1c(iatom) + ecoul_1_z - ecoul_1_0
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