Searched refs:q_shell (Results 1 – 2 of 2) sorted by relevance
| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | xray_diffraction.F | 146 NULLIFY (q_shell)
204 CALL reallocate(q_shell, 1, nblock)
211 q_shell(1) = SQRT(gsq(1))
218 IF (nshell > SIZE(q_shell)) THEN
219 CALL reallocate(q_shell, 1, SIZE(q_shell) + nblock)
227 q_shell(nshell) = q
235 CALL reallocate(q_shell, 1, nshell)
329 q_shell(1) = q_shell_gather(1)
407 q_shell(ishell)/angstrom, &
443 IF (ASSOCIATED(q_shell)) THEN
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | xray_diffraction.F | 147 NULLIFY (q_shell)
205 CALL reallocate(q_shell, 1, nblock)
212 q_shell(1) = SQRT(gsq(1))
219 IF (nshell > SIZE(q_shell)) THEN
220 CALL reallocate(q_shell, 1, SIZE(q_shell) + nblock)
228 q_shell(nshell) = q
236 CALL reallocate(q_shell, 1, nshell)
330 q_shell(1) = q_shell_gather(1)
408 q_shell(ishell)/angstrom, &
444 IF (ASSOCIATED(q_shell)) THEN
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