Searched refs:nmo_converged (Results 1 – 4 of 4) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_scf_block_davidson.F | 160 nmo_converged = 0
172 nmo_converged = nmo_converged + 1
180 IF (nmo_converged > 0) THEN
185 DO j = 1, nmo_converged
237 IF (nmo_converged > 0) THEN
276 IF (nmo_converged > 0) THEN
307 IF (nmo_converged > 0) THEN
385 IF (nmo_converged > 0) THEN
575 nmo_converged = 0
588 nmo_converged = nmo_converged + 1
[all …]
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| H A D | qs_scf_lanczos.F | 190 nblock, ndim, nmo, nmo_converged, nmo_nc, nmob, num_blocks local
247 nmo_converged = 0
258 nmo_converged = nmo_converged + 1
260 nmo_nc = nmo - nmo_converged
269 krylov_space%nmo_conv = nmo_converged
280 CALL cp_fm_to_fm(c0, c1, nmo_nc, nmo_converged + 1, 1)
592 nmo_converged = 0
603 nmo_converged = nmo_converged + 1
605 nmo_nc = nmo - nmo_converged
615 krylov_space%nmo_conv = nmo_converged
[all …]
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_scf_block_davidson.F | 160 nmo_converged = 0
172 nmo_converged = nmo_converged + 1
180 IF (nmo_converged > 0) THEN
185 DO j = 1, nmo_converged
237 IF (nmo_converged > 0) THEN
276 IF (nmo_converged > 0) THEN
307 IF (nmo_converged > 0) THEN
385 IF (nmo_converged > 0) THEN
575 nmo_converged = 0
588 nmo_converged = nmo_converged + 1
[all …]
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| H A D | qs_scf_lanczos.F | 190 nblock, ndim, nmo, nmo_converged, nmo_nc, nmob, num_blocks local
247 nmo_converged = 0
258 nmo_converged = nmo_converged + 1
260 nmo_nc = nmo - nmo_converged
269 krylov_space%nmo_conv = nmo_converged
280 CALL cp_fm_to_fm(c0, c1, nmo_nc, nmo_converged + 1, 1)
592 nmo_converged = 0
603 nmo_converged = nmo_converged + 1
605 nmo_nc = nmo - nmo_converged
615 krylov_space%nmo_conv = nmo_converged
[all …]
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