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Searched refs:ecoul_1_h (Results 1 – 4 of 4) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dhartree_local_types.F25 REAL(dp) :: ecoul_1_h, ecoul_1_s, & 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
183 IF (PRESENT(ecoul_1_h)) ecoul_1c(iatom)%ecoul_1_h = ecoul_1_h
H A Dhartree_local_methods.F542 REAL(dp) :: ecoul_1_0, ecoul_1_h, ecoul_1_s, & local
565 ecoul_1_h = 0.0_dp
569 … ecoul_1_h = ecoul_1_h + 0.5_dp*SUM(Vh1_h(:, iso)*r_h(ispin)%r_coef(:, iso)*grid_atom%wr(:))
574 CALL set_ecoul_1c(ecoul_1c=ecoul_1c, iatom=iatom, ecoul_1_h=ecoul_1_h, ecoul_1_s=ecoul_1_s)
577 energy_hartree_1c = energy_hartree_1c + ecoul_1_h - ecoul_1_s
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dhartree_local_types.F25 REAL(dp) :: ecoul_1_h, ecoul_1_s, & 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
183 IF (PRESENT(ecoul_1_h)) ecoul_1c(iatom)%ecoul_1_h = ecoul_1_h
H A Dhartree_local_methods.F554 REAL(dp) :: ecoul_1_0, ecoul_1_h, ecoul_1_s, & local
577 ecoul_1_h = 0.0_dp
581 … ecoul_1_h = ecoul_1_h + 0.5_dp*SUM(Vh1_h(:, iso)*r_h(ispin)%r_coef(:, iso)*grid_atom%wr(:))
586 CALL set_ecoul_1c(ecoul_1c=ecoul_1c, iatom=iatom, ecoul_1_h=ecoul_1_h, ecoul_1_s=ecoul_1_s)
589 energy_hartree_1c = energy_hartree_1c + ecoul_1_h - ecoul_1_s