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

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dspme.F114 INTEGER, ALLOCATABLE, DIMENSION(:, :) :: center, core_center, shell_center local
162 ALLOCATE (shell_center(3, nshell))
163 CALL get_center(shell_particle_set, box, shell_center, npts, n)
189 CALL set_list(shell_particle_set, nshell, shell_center, p1_shell, &
196 CALL dg_sum_patch(rden, rhos, shell_center(:, p1_shell))
270 CALL set_list(shell_particle_set, nshell, shell_center, p1_shell, rden, ipart)
274 CALL dg_sum_patch_force_1d(rpot, rhos, shell_center(:, p1_shell), fat1)
387 CALL set_list(shell_particle_set, nshell, shell_center, p1_shell, &
395 CALL dg_sum_patch_force_3d(drpot, rhos, shell_center(:, p1_shell), fat)
436 IF (ALLOCATED(shell_center)) THEN
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dspme.F114 INTEGER, ALLOCATABLE, DIMENSION(:, :) :: center, core_center, shell_center local
162 ALLOCATE (shell_center(3, nshell))
163 CALL get_center(shell_particle_set, box, shell_center, npts, n)
189 CALL set_list(shell_particle_set, nshell, shell_center, p1_shell, &
196 CALL dg_sum_patch(rden, rhos, shell_center(:, p1_shell))
270 CALL set_list(shell_particle_set, nshell, shell_center, p1_shell, rden, ipart)
274 CALL dg_sum_patch_force_1d(rpot, rhos, shell_center(:, p1_shell), fat1)
387 CALL set_list(shell_particle_set, nshell, shell_center, p1_shell, &
395 CALL dg_sum_patch_force_3d(drpot, rhos, shell_center(:, p1_shell), fat)
436 IF (ALLOCATED(shell_center)) THEN
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/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/
H A Dstockholder.cpp66 coords_t shell_center=basis.get_shell_center(ish); in compute() local
68 double shell_dist=norm(shell_center-grid[irad][ip]); in compute()
/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/
H A Dstockholder.cpp66 coords_t shell_center=basis.get_shell_center(ish); in compute() local
68 double shell_dist=norm(shell_center-grid[irad][ip]); in compute()