| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | fist_nonbond_force.F | 653 REAL(KIND=dp), DIMENSION(:, :), INTENT(OUT) :: pv_bc local
683 IF (use_virial) pv_bc = 0.0_dp
783 const, fac_cor, pv_bc, atprop_env, use_virial)
789 const, fac_cor, pv_bc, atprop_env, use_virial)
869 const, pv_bc, atprop_env, use_virial)
907 const, fac_cor, pv_bc, atprop_env, use_virial) argument
915 REAL(KIND=dp), INTENT(INOUT) :: pv_bc(3, 3) local
974 pv_bc(:, :) = pv_bc(:, :) + fbc(:, :)
1011 const, pv_bc, atprop_env, use_virial) argument
1020 REAL(KIND=dp), INTENT(INOUT) :: pv_bc(3, 3) local
[all …]
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| H A D | fist_force.F | 130 REAL(KIND=dp), DIMENSION(3, 3) :: ef_pv, ident, pv_bc, pv_bend, pv_bond, & local
257 pv_bc = 0.0_dp
474 pv_bc, shell_particle_set=shell_particle_set, &
481 … ewald_env, thermo%e_bonded, pv_bc=pv_bc, atprop_env=atprop_env, cell=cell, &
495 pv_bc = 0.0_dp
698 …rial%pv_virial = pv_nonbond + pv_bond + pv_bend + pv_torsion + pv_imptors + pv_urey_bradley + pv_bc
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | fist_nonbond_force.F | 653 REAL(KIND=dp), DIMENSION(:, :), INTENT(OUT) :: pv_bc local
683 IF (use_virial) pv_bc = 0.0_dp
783 const, fac_cor, pv_bc, atprop_env, use_virial)
789 const, fac_cor, pv_bc, atprop_env, use_virial)
869 const, pv_bc, atprop_env, use_virial)
907 const, fac_cor, pv_bc, atprop_env, use_virial) argument
915 REAL(KIND=dp), INTENT(INOUT) :: pv_bc(3, 3) local
974 pv_bc(:, :) = pv_bc(:, :) + fbc(:, :)
1011 const, pv_bc, atprop_env, use_virial) argument
1020 REAL(KIND=dp), INTENT(INOUT) :: pv_bc(3, 3) local
[all …]
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| H A D | fist_force.F | 130 REAL(KIND=dp), DIMENSION(3, 3) :: ef_pv, ident, pv_bc, pv_bend, pv_bond, & local
257 pv_bc = 0.0_dp
474 pv_bc, shell_particle_set=shell_particle_set, &
481 … ewald_env, thermo%e_bonded, pv_bc=pv_bc, atprop_env=atprop_env, cell=cell, &
495 pv_bc = 0.0_dp
698 …rial%pv_virial = pv_nonbond + pv_bond + pv_bend + pv_torsion + pv_imptors + pv_urey_bradley + pv_bc
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