Searched defs:accumulate_qlm_over_neigbors (Results 1 – 2 of 2) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | colvar_methods.F | 3315 SUBROUTINE accumulate_qlm_over_neigbors(xij, rij, rcut, r1cut, & subroutine
3319 REAL(KIND=dp), INTENT(IN) :: xij(3), rij, rcut, r1cut, &
3320 denominator_tolerance
3321 INTEGER, INTENT(IN) :: ll, mm
3322 … REAL(KIND=dp), INTENT(INOUT) :: nbond, re_qlm, im_qlm, d_re_qlm_dxi(3), &
3323 d_im_qlm_dxi(3), d_nbond_dxi(3)
3325 REAL(KIND=dp) :: bond, costheta, dplm, dylm, exp0, &
3326 exp_fac, fi, plm, pre_fac, sqrt_c1
3327 REAL(KIND=dp), DIMENSION(3) :: dcosTheta, dfi
|
| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | colvar_methods.F | 3315 SUBROUTINE accumulate_qlm_over_neigbors(xij, rij, rcut, r1cut, & subroutine
3319 REAL(KIND=dp), INTENT(IN) :: xij(3), rij, rcut, r1cut, &
3320 denominator_tolerance
3321 INTEGER, INTENT(IN) :: ll, mm
3322 … REAL(KIND=dp), INTENT(INOUT) :: nbond, re_qlm, im_qlm, d_re_qlm_dxi(3), &
3323 d_im_qlm_dxi(3), d_nbond_dxi(3)
3325 REAL(KIND=dp) :: bond, costheta, dplm, dylm, exp0, &
3326 exp_fac, fi, plm, pre_fac, sqrt_c1
3327 REAL(KIND=dp), DIMENSION(3) :: dcosTheta, dfi
|