Searched refs:im_qlm (Results 1 – 2 of 2) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | colvar_methods.F | 3135 REAL(KIND=dp) :: denominator_tolerance, fact, ftmp(3), im_qlm, inv_n_atoms_from, nbond, & local
3181 im_qlm = 0.0_dp
3231 … denominator_tolerance, l, mm, nbond, re_qlm, im_qlm, &
3247 … denominator_tolerance, l, mm, nbond, re_qlm, im_qlm, &
3270 im_qlm = im_qlm/nbond
3271 d_im_qlm_dxi(:) = d_im_qlm_dxi(:)/nbond - d_nbond_dxi(:)*im_qlm
3273 ql = ql + fact*(re_qlm*re_qlm + im_qlm*im_qlm)
3275 + fact*2.0_dp*(re_qlm*d_re_qlm_dxi(:) + im_qlm*d_im_qlm_dxi(:))
3316 denominator_tolerance, ll, mm, nbond, re_qlm, im_qlm, & argument
3322 … REAL(KIND=dp), INTENT(INOUT) :: nbond, re_qlm, im_qlm, d_re_qlm_dxi(3), & local
[all …]
|
| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | colvar_methods.F | 3135 REAL(KIND=dp) :: denominator_tolerance, fact, ftmp(3), im_qlm, inv_n_atoms_from, nbond, & local
3181 im_qlm = 0.0_dp
3231 … denominator_tolerance, l, mm, nbond, re_qlm, im_qlm, &
3247 … denominator_tolerance, l, mm, nbond, re_qlm, im_qlm, &
3270 im_qlm = im_qlm/nbond
3271 d_im_qlm_dxi(:) = d_im_qlm_dxi(:)/nbond - d_nbond_dxi(:)*im_qlm
3273 ql = ql + fact*(re_qlm*re_qlm + im_qlm*im_qlm)
3275 + fact*2.0_dp*(re_qlm*d_re_qlm_dxi(:) + im_qlm*d_im_qlm_dxi(:))
3316 denominator_tolerance, ll, mm, nbond, re_qlm, im_qlm, & argument
3322 … REAL(KIND=dp), INTENT(INOUT) :: nbond, re_qlm, im_qlm, d_re_qlm_dxi(3), & local
[all …]
|