Searched refs:fshell_total (Results 1 – 2 of 2) sorted by relevance
| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | fist_force.F | 129 fshell_nonbond, fshell_total local
619 ALLOCATE (fshell_total(3, nshell))
620 fshell_total = 0.0_dp
638 WRITE (iw, '(3f15.9)') ((fshell_total(j, i), j=1, 3), i=1, nshell)
710 CALL mp_sum(fshell_total, para_env%group)
737 … fshell_total(1:3, shell_index) = fshell_total(1:3, shell_index) + particle_set(i)%f(1:3)*fs
771 … fshell_total(1:3, shell_index) = fshell_total(1:3, shell_index) + particle_set(i)%f(1:3)*fs
778 shell_particle_set(i)%f(1) = fshell_total(1, i)
779 shell_particle_set(i)%f(2) = fshell_total(2, i)
780 shell_particle_set(i)%f(3) = fshell_total(3, i)
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | fist_force.F | 129 fshell_nonbond, fshell_total local
619 ALLOCATE (fshell_total(3, nshell))
620 fshell_total = 0.0_dp
638 WRITE (iw, '(3f15.9)') ((fshell_total(j, i), j=1, 3), i=1, nshell)
710 CALL mp_sum(fshell_total, para_env%group)
737 … fshell_total(1:3, shell_index) = fshell_total(1:3, shell_index) + particle_set(i)%f(1:3)*fs
771 … fshell_total(1:3, shell_index) = fshell_total(1:3, shell_index) + particle_set(i)%f(1:3)*fs
778 shell_particle_set(i)%f(1) = fshell_total(1, i)
779 shell_particle_set(i)%f(2) = fshell_total(2, i)
780 shell_particle_set(i)%f(3) = fshell_total(3, i)
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