| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | hfx_derivatives.F | 2191 SUBROUTINE update_forces(ma_max, mb_max, mc_max, md_max, & subroutine
2196 INTEGER, INTENT(IN) :: ma_max, mb_max, mc_max, md_max
2197 REAL(dp), DIMENSION(*), INTENT(IN) :: pbd, pbc, pad, pac
2198 REAL(dp), INTENT(IN) :: fac
2200 INTENT(IN) :: prim
2202 INTEGER, INTENT(IN) :: forces_map(4, 2), coord
2203 REAL(dp), DIMENSION(*), INTENT(IN), OPTIONAL :: pbd_resp, pbc_resp, pad_resp, pac_resp
2206 INTEGER :: ma, mb, mc, md, p_index
2207 LOGICAL :: full_force, with_resp_density
2208 REAL(dp) :: temp1, temp1_resp, temp3, temp3_resp, &
[all …]
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | hfx_derivatives.F | 2176 SUBROUTINE update_forces(ma_max, mb_max, mc_max, md_max, & subroutine
2181 INTEGER, INTENT(IN) :: ma_max, mb_max, mc_max, md_max
2182 REAL(dp), DIMENSION(*), INTENT(IN) :: pbd, pbc, pad, pac
2183 REAL(dp), INTENT(IN) :: fac
2185 INTENT(IN) :: prim
2186 TYPE(qs_force_type), DIMENSION(:), POINTER :: force
2187 INTEGER, INTENT(IN) :: forces_map(4, 2), coord
2188 REAL(dp), DIMENSION(*), INTENT(IN), OPTIONAL :: pbd_mp2, pbc_mp2, pad_mp2, pac_mp2
2190 INTEGER :: ma, mb, mc, md, p_index
2192 REAL(dp) :: temp1, temp1_mp2, temp2, temp3, &
[all …]
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| /dports/games/xkoules/koules1.4/historic/ |
| H A D | koule.c | 580 static void update_forces() in update_forces() function
|
| /dports/science/py-ase/ase-3.22.0/ase/calculators/ |
| H A D | turbomole.py | 574 update_forces = None variable in Turbomole
|
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/ |
| H A D | gopt_f_methods.F | 940 SUBROUTINE apply_cell_change(gopt_env, cell, x, update_forces) argument
945 LOGICAL, INTENT(IN) :: update_forces local
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| /dports/science/cp2k-data/cp2k-7.1.0/src/motion/ |
| H A D | gopt_f_methods.F | 940 SUBROUTINE apply_cell_change(gopt_env, cell, x, update_forces) argument
945 LOGICAL, INTENT(IN) :: update_forces local
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| /dports/games/xkoules/koules1.4/ |
| H A D | koules.c | 1319 update_forces () in update_forces() function
|