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Searched refs:exp_igr (Results 1 – 8 of 8) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/common/
H A Dstructure_factors.F35 NULLIFY (exp_igr%ex, exp_igr%ey, exp_igr%ez)
36 NULLIFY (exp_igr%shell_ex, exp_igr%shell_ey, exp_igr%shell_ez)
37 NULLIFY (exp_igr%core_ex, exp_igr%core_ey, exp_igr%core_ez)
38 NULLIFY (exp_igr%centre, exp_igr%shell_centre, exp_igr%core_centre)
53 DEALLOCATE (exp_igr%ex)
109 exp_igr%lb(1) = LBOUND(exp_igr%ex, 1)
110 exp_igr%lb(2) = LBOUND(exp_igr%ey, 1)
111 exp_igr%lb(3) = LBOUND(exp_igr%ez, 1)
139 NULLIFY (exp_igr%shell_ex, exp_igr%shell_ey, exp_igr%shell_ez)
140 NULLIFY (exp_igr%core_ex, exp_igr%core_ey, exp_igr%core_ez)
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/common/
H A Dstructure_factors.F35 NULLIFY (exp_igr%ex, exp_igr%ey, exp_igr%ez)
36 NULLIFY (exp_igr%shell_ex, exp_igr%shell_ey, exp_igr%shell_ez)
37 NULLIFY (exp_igr%core_ex, exp_igr%core_ey, exp_igr%core_ez)
38 NULLIFY (exp_igr%centre, exp_igr%shell_centre, exp_igr%core_centre)
53 DEALLOCATE (exp_igr%ex)
109 exp_igr%lb(1) = LBOUND(exp_igr%ex, 1)
110 exp_igr%lb(2) = LBOUND(exp_igr%ey, 1)
111 exp_igr%lb(3) = LBOUND(exp_igr%ez, 1)
139 NULLIFY (exp_igr%shell_ex, exp_igr%shell_ey, exp_igr%shell_ez)
140 NULLIFY (exp_igr%core_ex, exp_igr%core_ey, exp_igr%core_ez)
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dpme.F184 CALL set_list(particle_set, npart, exp_igr%centre, p1, rden, ipart, exp_igr%core_centre)
185 CALL set_list(particle_set, npart, exp_igr%centre, p2, rden, ipart, exp_igr%core_centre)
261 CALL set_list(particle_set, npart, exp_igr%centre, p1, rden, ipart, exp_igr%core_centre)
262 CALL set_list(particle_set, npart, exp_igr%centre, p2, rden, ipart, exp_igr%core_centre)
379 CALL set_list(particle_set, npart, exp_igr%centre, p1, rden, ipart, exp_igr%core_centre)
578 ex1 => exp_igr%ex(:, p1)
579 ey1 => exp_igr%ey(:, p1)
580 ez1 => exp_igr%ez(:, p1)
705 ex1 => exp_igr%ex(:, p1)
706 ey1 => exp_igr%ey(:, p1)
[all …]
H A Dewalds.F161 … exp_igr%ex(:, node), exp_igr%ey(:, node), exp_igr%ez(:, node))
172 … exp_igr%ex(:, node), exp_igr%ey(:, node), exp_igr%ez(:, node))
192 (exp_igr%ex(lp, node) &
193 *exp_igr%ey(mp, node) &
194 *exp_igr%ez(np, node))
221 snode = CONJG(exp_igr%ex(lp, node) &
222 *exp_igr%ey(mp, node) &
223 *exp_igr%ez(np, node))
254 snode = CONJG(exp_igr%ex(lp, node) &
256 *exp_igr%ez(np, node))
[all …]
H A Dewalds_multipole.F684 TYPE(structure_factor_type) :: exp_igr local
705 CALL structure_factor_allocate(pw_grid%bounds, nnodes, exp_igr)
729 CALL structure_factor_evaluate(vec, exp_igr%lb, &
730 … exp_igr%ex(:, node), exp_igr%ey(:, node), exp_igr%ez(:, node))
767 summe_tmp = exp_igr%ex(lp, node)*exp_igr%ey(mp, node)*exp_igr%ez(np, node)
848 fac = exp_igr%ex(lp, node)*exp_igr%ey(mp, node)*exp_igr%ez(np, node)
926 CALL structure_factor_deallocate(exp_igr)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dpme.F184 CALL set_list(particle_set, npart, exp_igr%centre, p1, rden, ipart, exp_igr%core_centre)
185 CALL set_list(particle_set, npart, exp_igr%centre, p2, rden, ipart, exp_igr%core_centre)
261 CALL set_list(particle_set, npart, exp_igr%centre, p1, rden, ipart, exp_igr%core_centre)
262 CALL set_list(particle_set, npart, exp_igr%centre, p2, rden, ipart, exp_igr%core_centre)
379 CALL set_list(particle_set, npart, exp_igr%centre, p1, rden, ipart, exp_igr%core_centre)
578 ex1 => exp_igr%ex(:, p1)
579 ey1 => exp_igr%ey(:, p1)
580 ez1 => exp_igr%ez(:, p1)
705 ex1 => exp_igr%ex(:, p1)
706 ey1 => exp_igr%ey(:, p1)
[all …]
H A Dewalds.F161 … exp_igr%ex(:, node), exp_igr%ey(:, node), exp_igr%ez(:, node))
172 … exp_igr%ex(:, node), exp_igr%ey(:, node), exp_igr%ez(:, node))
192 (exp_igr%ex(lp, node) &
193 *exp_igr%ey(mp, node) &
194 *exp_igr%ez(np, node))
221 snode = CONJG(exp_igr%ex(lp, node) &
222 *exp_igr%ey(mp, node) &
223 *exp_igr%ez(np, node))
254 snode = CONJG(exp_igr%ex(lp, node) &
256 *exp_igr%ez(np, node))
[all …]
H A Dewalds_multipole.F687 TYPE(structure_factor_type) :: exp_igr local
708 CALL structure_factor_allocate(pw_grid%bounds, nnodes, exp_igr)
732 CALL structure_factor_evaluate(vec, exp_igr%lb, &
733 … exp_igr%ex(:, node), exp_igr%ey(:, node), exp_igr%ez(:, node))
770 summe_tmp = exp_igr%ex(lp, node)*exp_igr%ey(mp, node)*exp_igr%ez(np, node)
851 fac = exp_igr%ex(lp, node)*exp_igr%ey(mp, node)*exp_igr%ez(np, node)
929 CALL structure_factor_deallocate(exp_igr)