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Searched refs:ecoul_1_z (Results 1 – 4 of 4) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dhartree_local_types.F26 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
179 REAL(dp), INTENT(IN), OPTIONAL :: ecoul_1_h, ecoul_1_s, ecoul_1_z, & local
186 IF (PRESENT(ecoul_1_z)) ecoul_1c(iatom)%ecoul_1_z = ecoul_1_z
H A Dhartree_local_methods.F543 ecoul_1_z local
552 ecoul_1_z = 0.0_dp
554 ecoul_1_z = 0.5_dp*SUM(Vh1_h(:, 1)*rrad_z(:)*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
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dhartree_local_types.F26 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
179 REAL(dp), INTENT(IN), OPTIONAL :: ecoul_1_h, ecoul_1_s, ecoul_1_z, & local
186 IF (PRESENT(ecoul_1_z)) ecoul_1c(iatom)%ecoul_1_z = ecoul_1_z
H A Dhartree_local_methods.F555 ecoul_1_z local
564 ecoul_1_z = 0.0_dp
566 ecoul_1_z = 0.5_dp*SUM(Vh1_h(:, 1)*rrad_z(:)*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