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Searched refs:fgcore_coulomb (Results 1 – 6 of 6) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dpme.F399 fgcore_coulomb(1, particle_set(p1)%shell_index) = &
400 fgcore_coulomb(1, particle_set(p1)%shell_index) - fat(1)*dvols
401 fgcore_coulomb(2, particle_set(p1)%shell_index) = &
402 fgcore_coulomb(2, particle_set(p1)%shell_index) - fat(2)*dvols
403 fgcore_coulomb(3, particle_set(p1)%shell_index) = &
404 fgcore_coulomb(3, particle_set(p1)%shell_index) - fat(3)*dvols
414 fgcore_coulomb(1, particle_set(p2)%shell_index) = &
415 fgcore_coulomb(1, particle_set(p2)%shell_index) - fat(1)*dvols
416 fgcore_coulomb(2, particle_set(p2)%shell_index) = &
417 fgcore_coulomb(2, particle_set(p2)%shell_index) - fat(2)*dvols
[all …]
H A Dfist_force.F128 fcore_shell_bonded, fcore_total, fg_coulomb, fgcore_coulomb, fgshell_coulomb, & local
337 ALLOCATE (fgcore_coulomb(3, nshell))
339 fgcore_coulomb = 0.0_dp
421 … fgshell_coulomb=fgshell_coulomb, fgcore_coulomb=fgcore_coulomb, use_virial=use_virial, &
424 CALL mp_sum(fgcore_coulomb, para_env%group)
448 … fgshell_coulomb=fgshell_coulomb, fgcore_coulomb=fgcore_coulomb, use_virial=use_virial, &
451 CALL mp_sum(fgcore_coulomb, para_env%group)
509 WRITE (iw, '(3f15.9)') ((fgcore_coulomb(j, i), j=1, 3), i=1, SIZE(fgcore_coulomb, 2))
742 core_particle_set(i)%f(1) = fcore_total(1, i) + fgcore_coulomb(1, i)
743 core_particle_set(i)%f(2) = fcore_total(2, i) + fgcore_coulomb(2, i)
[all …]
H A Dspme.F92 fgshell_coulomb, fgcore_coulomb, use_virial, charges, atprop) argument
104 OPTIONAL :: fgshell_coulomb, fgcore_coulomb local
402 IF (PRESENT(fgcore_coulomb)) THEN
404 fgcore_coulomb = 0.0_dp
416 fgcore_coulomb(1, p1_shell) = fgcore_coulomb(1, p1_shell) - fat(1)*dvols
417 fgcore_coulomb(2, p1_shell) = fgcore_coulomb(2, p1_shell) - fat(2)*dvols
418 fgcore_coulomb(3, p1_shell) = fgcore_coulomb(3, p1_shell) - fat(3)*dvols
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dpme.F399 fgcore_coulomb(1, particle_set(p1)%shell_index) = &
400 fgcore_coulomb(1, particle_set(p1)%shell_index) - fat(1)*dvols
401 fgcore_coulomb(2, particle_set(p1)%shell_index) = &
402 fgcore_coulomb(2, particle_set(p1)%shell_index) - fat(2)*dvols
403 fgcore_coulomb(3, particle_set(p1)%shell_index) = &
404 fgcore_coulomb(3, particle_set(p1)%shell_index) - fat(3)*dvols
414 fgcore_coulomb(1, particle_set(p2)%shell_index) = &
415 fgcore_coulomb(1, particle_set(p2)%shell_index) - fat(1)*dvols
416 fgcore_coulomb(2, particle_set(p2)%shell_index) = &
417 fgcore_coulomb(2, particle_set(p2)%shell_index) - fat(2)*dvols
[all …]
H A Dfist_force.F128 fcore_shell_bonded, fcore_total, fg_coulomb, fgcore_coulomb, fgshell_coulomb, & local
337 ALLOCATE (fgcore_coulomb(3, nshell))
339 fgcore_coulomb = 0.0_dp
421 … fgshell_coulomb=fgshell_coulomb, fgcore_coulomb=fgcore_coulomb, use_virial=use_virial, &
424 CALL mp_sum(fgcore_coulomb, para_env%group)
448 … fgshell_coulomb=fgshell_coulomb, fgcore_coulomb=fgcore_coulomb, use_virial=use_virial, &
451 CALL mp_sum(fgcore_coulomb, para_env%group)
509 WRITE (iw, '(3f15.9)') ((fgcore_coulomb(j, i), j=1, 3), i=1, SIZE(fgcore_coulomb, 2))
742 core_particle_set(i)%f(1) = fcore_total(1, i) + fgcore_coulomb(1, i)
743 core_particle_set(i)%f(2) = fcore_total(2, i) + fgcore_coulomb(2, i)
[all …]
H A Dspme.F92 fgshell_coulomb, fgcore_coulomb, use_virial, charges, atprop) argument
104 OPTIONAL :: fgshell_coulomb, fgcore_coulomb local
402 IF (PRESENT(fgcore_coulomb)) THEN
404 fgcore_coulomb = 0.0_dp
416 fgcore_coulomb(1, p1_shell) = fgcore_coulomb(1, p1_shell) - fat(1)*dvols
417 fgcore_coulomb(2, p1_shell) = fgcore_coulomb(2, p1_shell) - fat(2)*dvols
418 fgcore_coulomb(3, p1_shell) = fgcore_coulomb(3, p1_shell) - fat(3)*dvols