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Searched refs:fcore_nonbond (Results 1 – 4 of 4) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dfist_force.F127 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 Dfist_nonbond_force.F83 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 Dfist_force.F127 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 Dfist_nonbond_force.F83 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)