| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | mol_force.F | 598 SUBROUTINE get_pv_bond(f12, r12, pv_bond) argument
600 REAL(KIND=dp), DIMENSION(:, :), INTENT(INOUT) :: pv_bond local
604 pv_bond(1, 1) = pv_bond(1, 1) + f12(1)*r12(1)
605 pv_bond(1, 2) = pv_bond(1, 2) + f12(1)*r12(2)
606 pv_bond(1, 3) = pv_bond(1, 3) + f12(1)*r12(3)
607 pv_bond(2, 1) = pv_bond(2, 1) + f12(2)*r12(1)
608 pv_bond(2, 2) = pv_bond(2, 2) + f12(2)*r12(2)
609 pv_bond(2, 3) = pv_bond(2, 3) + f12(2)*r12(3)
610 pv_bond(3, 1) = pv_bond(3, 1) + f12(3)*r12(1)
611 pv_bond(3, 2) = pv_bond(3, 2) + f12(3)*r12(2)
[all …]
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| H A D | fist_force.F | 89 REAL(KIND=dp), DIMENSION(3, 3) :: pv_nonbond, pv_g, pv_bond, pv_ub, & component
130 REAL(KIND=dp), DIMENSION(3, 3) :: ef_pv, ident, pv_bc, pv_bend, pv_bond, & local
258 pv_bond = 0.0_dp
525 … pot_torsion, pot_imptors, pot_opbend, pot_shell, pv_bond, pv_bend, &
534 … pot_torsion, pot_imptors, pot_opbend, pot_shell, pv_bond, pv_bend, &
690 … virial%pv_virial = pv_nonbond + pv_bond + pv_bend + pv_torsion + pv_imptors + pv_urey_bradley
698 …virial%pv_virial = pv_nonbond + pv_bond + pv_bend + pv_torsion + pv_imptors + pv_urey_bradley + pv…
829 CALL mp_sum(pv_bond, para_env%group)
830 debug%pv_bond = pv_bond
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| H A D | fist_intra_force.F | 82 … pot_opbend, pot_shell, pv_bond, pv_bend, pv_urey_bradley, pv_torsion, & argument
94 REAL(KIND=dp), DIMENSION(:, :), INTENT(INOUT) :: pv_bond, pv_bend, pv_urey_bradley, & local
196 IF (use_virial) CALL get_pv_bond(k2, rij, pv_bond)
237 CALL get_pv_bond(k1, rij, pv_bond)
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | mol_force.F | 598 SUBROUTINE get_pv_bond(f12, r12, pv_bond) argument
600 REAL(KIND=dp), DIMENSION(:, :), INTENT(INOUT) :: pv_bond local
604 pv_bond(1, 1) = pv_bond(1, 1) + f12(1)*r12(1)
605 pv_bond(1, 2) = pv_bond(1, 2) + f12(1)*r12(2)
606 pv_bond(1, 3) = pv_bond(1, 3) + f12(1)*r12(3)
607 pv_bond(2, 1) = pv_bond(2, 1) + f12(2)*r12(1)
608 pv_bond(2, 2) = pv_bond(2, 2) + f12(2)*r12(2)
609 pv_bond(2, 3) = pv_bond(2, 3) + f12(2)*r12(3)
610 pv_bond(3, 1) = pv_bond(3, 1) + f12(3)*r12(1)
611 pv_bond(3, 2) = pv_bond(3, 2) + f12(3)*r12(2)
[all …]
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| H A D | fist_force.F | 89 REAL(KIND=dp), DIMENSION(3, 3) :: pv_nonbond, pv_g, pv_bond, pv_ub, & component
130 REAL(KIND=dp), DIMENSION(3, 3) :: ef_pv, ident, pv_bc, pv_bend, pv_bond, & local
258 pv_bond = 0.0_dp
525 … pot_torsion, pot_imptors, pot_opbend, pot_shell, pv_bond, pv_bend, &
534 … pot_torsion, pot_imptors, pot_opbend, pot_shell, pv_bond, pv_bend, &
690 … virial%pv_virial = pv_nonbond + pv_bond + pv_bend + pv_torsion + pv_imptors + pv_urey_bradley
698 …virial%pv_virial = pv_nonbond + pv_bond + pv_bend + pv_torsion + pv_imptors + pv_urey_bradley + pv…
829 CALL mp_sum(pv_bond, para_env%group)
830 debug%pv_bond = pv_bond
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| H A D | fist_intra_force.F | 82 … pot_opbend, pot_shell, pv_bond, pv_bend, pv_urey_bradley, pv_torsion, & argument
94 REAL(KIND=dp), DIMENSION(:, :), INTENT(INOUT) :: pv_bond, pv_bend, pv_urey_bradley, & local
196 IF (use_virial) CALL get_pv_bond(k2, rij, pv_bond)
237 CALL get_pv_bond(k1, rij, pv_bond)
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