Searched refs:fcore_total (Results 1 – 2 of 2) sorted by relevance
| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | fist_force.F | 621 ALLOCATE (fcore_total(3, nshell))
622 fcore_total = 0.0_dp
624 fcore_total(1, i) = core_particle_set(i)%f(1) + fcore_nonbond(1, i)
640 WRITE (iw, '(3f15.9)') ((fcore_total(j, i), j=1, 3), i=1, nshell)
683 WRITE (iw, '(3f15.9)') ((fcore_total(j, i), j=1, 3), i=1, nshell)
709 CALL mp_sum(fcore_total, para_env%group)
735 … fcore_total(1:3, shell_index) = fcore_total(1:3, shell_index) + particle_set(i)%f(1:3)*fc
769 … fcore_total(1:3, shell_index) = fcore_total(1:3, shell_index) + particle_set(i)%f(1:3)*fc
775 core_particle_set(i)%f(1) = fcore_total(1, i)
776 core_particle_set(i)%f(2) = fcore_total(2, i)
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | fist_force.F | 621 ALLOCATE (fcore_total(3, nshell))
622 fcore_total = 0.0_dp
624 fcore_total(1, i) = core_particle_set(i)%f(1) + fcore_nonbond(1, i)
640 WRITE (iw, '(3f15.9)') ((fcore_total(j, i), j=1, 3), i=1, nshell)
683 WRITE (iw, '(3f15.9)') ((fcore_total(j, i), j=1, 3), i=1, nshell)
709 CALL mp_sum(fcore_total, para_env%group)
735 … fcore_total(1:3, shell_index) = fcore_total(1:3, shell_index) + particle_set(i)%f(1:3)*fc
769 … fcore_total(1:3, shell_index) = fcore_total(1:3, shell_index) + particle_set(i)%f(1:3)*fc
775 core_particle_set(i)%f(1) = fcore_total(1, i)
776 core_particle_set(i)%f(2) = fcore_total(2, i)
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