Searched refs:fgcore_coulomb (Results 1 – 6 of 6) sorted by relevance
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | pme.F | 399 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 …]
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H A D | fist_force.F | 128 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 …]
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H A D | spme.F | 92 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
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | pme.F | 399 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 …]
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H A D | fist_force.F | 128 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 …]
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H A D | spme.F | 92 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
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