Searched refs:fcore_nonbond (Results 1 – 4 of 4) sorted by relevance
/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | fist_force.F | 127 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: ef_f, f_nonbond, f_total, fcore_nonbond, & local 220 ALLOCATE (fcore_nonbond(3, nshell)) 221 fcore_nonbond = 0.0_dp 300 fshell_nonbond=fshell_nonbond, fcore_nonbond=fcore_nonbond, & 319 WRITE (iw, '(3f15.9)') fcore_nonbond 624 fcore_total(1, i) = core_particle_set(i)%f(1) + fcore_nonbond(1, i) 625 fcore_total(2, i) = core_particle_set(i)%f(2) + fcore_nonbond(2, i) 626 fcore_total(3, i) = core_particle_set(i)%f(3) + fcore_nonbond(3, i)
|
H A D | fist_nonbond_force.F | 83 pot_nonbond, f_nonbond, pv_nonbond, fshell_nonbond, fcore_nonbond, & argument 93 OPTIONAL :: fshell_nonbond, fcore_nonbond local 154 CPASSERT(PRESENT(fcore_nonbond)) 156 fcore_nonbond = 0.0_dp 522 fcore_nonbond(i, shell_a) = fcore_nonbond(i, shell_a) + fcore_a(i) 530 fcore_nonbond(i, shell_b) = fcore_nonbond(i, shell_b) + fcore_b(i)
|
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | fist_force.F | 127 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: ef_f, f_nonbond, f_total, fcore_nonbond, & local 220 ALLOCATE (fcore_nonbond(3, nshell)) 221 fcore_nonbond = 0.0_dp 300 fshell_nonbond=fshell_nonbond, fcore_nonbond=fcore_nonbond, & 319 WRITE (iw, '(3f15.9)') fcore_nonbond 624 fcore_total(1, i) = core_particle_set(i)%f(1) + fcore_nonbond(1, i) 625 fcore_total(2, i) = core_particle_set(i)%f(2) + fcore_nonbond(2, i) 626 fcore_total(3, i) = core_particle_set(i)%f(3) + fcore_nonbond(3, i)
|
H A D | fist_nonbond_force.F | 83 pot_nonbond, f_nonbond, pv_nonbond, fshell_nonbond, fcore_nonbond, & argument 93 OPTIONAL :: fshell_nonbond, fcore_nonbond local 154 CPASSERT(PRESENT(fcore_nonbond)) 156 fcore_nonbond = 0.0_dp 522 fcore_nonbond(i, shell_a) = fcore_nonbond(i, shell_a) + fcore_a(i) 530 fcore_nonbond(i, shell_b) = fcore_nonbond(i, shell_b) + fcore_b(i)
|