| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | mol_force.F | 633 pv_bend(1, 1) = pv_bend(1, 1) + f1(1)*r12(1)
634 pv_bend(1, 1) = pv_bend(1, 1) + f3(1)*r32(1)
635 pv_bend(1, 2) = pv_bend(1, 2) + f1(1)*r12(2)
636 pv_bend(1, 2) = pv_bend(1, 2) + f3(1)*r32(2)
637 pv_bend(1, 3) = pv_bend(1, 3) + f1(1)*r12(3)
638 pv_bend(1, 3) = pv_bend(1, 3) + f3(1)*r32(3)
639 pv_bend(2, 1) = pv_bend(2, 1) + f1(2)*r12(1)
640 pv_bend(2, 1) = pv_bend(2, 1) + f3(2)*r32(1)
641 pv_bend(2, 2) = pv_bend(2, 2) + f1(2)*r12(2)
642 pv_bend(2, 2) = pv_bend(2, 2) + f3(2)*r32(2)
[all …]
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| H A D | fist_force.F | 90 pv_bend, pv_torsion, pv_imptors, & component
130 REAL(KIND=dp), DIMENSION(3, 3) :: ef_pv, ident, pv_bc, pv_bend, pv_bond, & local
259 pv_bend = 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…
831 CALL mp_sum(pv_bend, para_env%group)
832 debug%pv_bend = pv_bend
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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
328 IF (use_virial) CALL get_pv_bend(k1, k3, b12, b32, pv_bend)
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | mol_force.F | 633 pv_bend(1, 1) = pv_bend(1, 1) + f1(1)*r12(1)
634 pv_bend(1, 1) = pv_bend(1, 1) + f3(1)*r32(1)
635 pv_bend(1, 2) = pv_bend(1, 2) + f1(1)*r12(2)
636 pv_bend(1, 2) = pv_bend(1, 2) + f3(1)*r32(2)
637 pv_bend(1, 3) = pv_bend(1, 3) + f1(1)*r12(3)
638 pv_bend(1, 3) = pv_bend(1, 3) + f3(1)*r32(3)
639 pv_bend(2, 1) = pv_bend(2, 1) + f1(2)*r12(1)
640 pv_bend(2, 1) = pv_bend(2, 1) + f3(2)*r32(1)
641 pv_bend(2, 2) = pv_bend(2, 2) + f1(2)*r12(2)
642 pv_bend(2, 2) = pv_bend(2, 2) + f3(2)*r32(2)
[all …]
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| H A D | fist_force.F | 90 pv_bend, pv_torsion, pv_imptors, & component
130 REAL(KIND=dp), DIMENSION(3, 3) :: ef_pv, ident, pv_bc, pv_bend, pv_bond, & local
259 pv_bend = 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…
831 CALL mp_sum(pv_bend, para_env%group)
832 debug%pv_bend = pv_bend
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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
328 IF (use_virial) CALL get_pv_bend(k1, k3, b12, b32, pv_bend)
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