Home
last modified time | relevance | path

Searched refs:ecoul_1_0 (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
180 ecoul_1_0 local
185 IF (PRESENT(ecoul_1_0)) ecoul_1c(iatom)%ecoul_1_0 = ecoul_1_0
H A Dhartree_local_methods.F542 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
/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
180 ecoul_1_0 local
185 IF (PRESENT(ecoul_1_0)) ecoul_1c(iatom)%ecoul_1_0 = ecoul_1_0
H A Dhartree_local_methods.F554 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