Searched refs:n_diis (Results 1 – 10 of 10) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/ |
| H A D | neb_opt_utils.F | 60 FUNCTION accept_diis_step(apply_diis, n_diis, err, crr, set_err, sline, coords, &
63 INTEGER, INTENT(IN) :: n_diis local
96 jv = n_diis
100 DO jv = 2, n_diis
114 indi = n_diis - i + 1
116 indj = n_diis - j + 1
160 DO i = n_diis, n_diis - jv + 1, -1
164 step = step - crr(:, n_diis)
165 ref = err(:, n_diis)
195 istart = MAX(2, n_diis - jv + 2)
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| H A D | neb_methods.F | 377 max_steps, n_diis local
396 CALL section_vals_val_get(diis_section, "N_DIIS", i_val=n_diis)
409 ALLOCATE (err(PRODUCT(coords%size_wrk), n_diis))
410 ALLOCATE (crr(PRODUCT(coords%size_wrk), n_diis))
411 ALLOCATE (set_err(n_diis))
464 … diis_on = accept_diis_step(istep > max_sd_steps, n_diis, err, crr, set_err, sline, coords, &
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| /dports/science/cp2k-data/cp2k-7.1.0/src/motion/ |
| H A D | neb_opt_utils.F | 60 FUNCTION accept_diis_step(apply_diis, n_diis, err, crr, set_err, sline, coords, &
63 INTEGER, INTENT(IN) :: n_diis local
96 jv = n_diis
100 DO jv = 2, n_diis
114 indi = n_diis - i + 1
116 indj = n_diis - j + 1
160 DO i = n_diis, n_diis - jv + 1, -1
164 step = step - crr(:, n_diis)
165 ref = err(:, n_diis)
195 istart = MAX(2, n_diis - jv + 2)
[all …]
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| H A D | neb_methods.F | 377 max_steps, n_diis local
396 CALL section_vals_val_get(diis_section, "N_DIIS", i_val=n_diis)
409 ALLOCATE (err(PRODUCT(coords%size_wrk), n_diis))
410 ALLOCATE (crr(PRODUCT(coords%size_wrk), n_diis))
411 ALLOCATE (set_err(n_diis))
464 … diis_on = accept_diis_step(istep > max_sd_steps, n_diis, err, crr, set_err, sline, coords, &
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | atom_optimization.F | 65 ndiis = optimization%n_diis
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| H A D | atom_kind_orbitals.F | 339 atom%optimization%n_diis = 5
722 atom%optimization%n_diis = 5
1032 atom%optimization%n_diis = 5
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| H A D | atom_types.F | 283 INTEGER :: n_diis component
2448 optimization%n_diis = ndiis
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | atom_optimization.F | 65 ndiis = optimization%n_diis
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| H A D | atom_kind_orbitals.F | 339 atom%optimization%n_diis = 5
722 atom%optimization%n_diis = 5
1032 atom%optimization%n_diis = 5
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| H A D | atom_types.F | 283 INTEGER :: n_diis component
2448 optimization%n_diis = ndiis
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