Searched refs:shell_center (Results 1 – 4 of 4) sorted by relevance
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | spme.F | 114 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 …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | spme.F | 114 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 …]
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/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/ |
H A D | stockholder.cpp | 66 coords_t shell_center=basis.get_shell_center(ish); in compute() local 68 double shell_dist=norm(shell_center-grid[irad][ip]); in compute()
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/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/ |
H A D | stockholder.cpp | 66 coords_t shell_center=basis.get_shell_center(ish); in compute() local 68 double shell_dist=norm(shell_center-grid[irad][ip]); in compute()
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