Searched refs:mo_notconv (Results 1 – 2 of 2) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_scf_block_davidson.F | 498 mo_conv, mo_notconv, smo_conv local
506 NULLIFY (mo_conv_fm, mo_notconv_fm, mo_conv, mo_notconv, smo_conv, c_out)
532 NULLIFY (c_out, mo_conv, mo_notconv_fm, mo_notconv)
726 CALL dbcsr_init_p(mo_notconv)
727 … CALL cp_dbcsr_m_by_n_from_row_template(mo_notconv, template=matrix_s, n=nmo_not_converged, &
742 CALL copy_fm_to_dbcsr(mo_notconv_fm, mo_notconv) !fm->dbcsr
744 CALL dbcsr_multiply('n', 'n', 1.0_dp, c_out, mo_notconv, 0.0_dp, matrix_hc, &
746 CALL dbcsr_multiply('n', 'n', 1.0_dp, matrix_s, mo_notconv, 0.0_dp, matrix_sc, &
760 CALL dbcsr_multiply('t', 'n', 1.0_dp, mo_notconv, matrix_hc, 0.0_dp, matrix_mm, &
764 mo_notconv => mo_coeff_b
[all …]
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_scf_block_davidson.F | 498 mo_conv, mo_notconv, smo_conv local
506 NULLIFY (mo_conv_fm, mo_notconv_fm, mo_conv, mo_notconv, smo_conv, c_out)
532 NULLIFY (c_out, mo_conv, mo_notconv_fm, mo_notconv)
726 CALL dbcsr_init_p(mo_notconv)
727 … CALL cp_dbcsr_m_by_n_from_row_template(mo_notconv, template=matrix_s, n=nmo_not_converged, &
742 CALL copy_fm_to_dbcsr(mo_notconv_fm, mo_notconv) !fm->dbcsr
744 CALL dbcsr_multiply('n', 'n', 1.0_dp, c_out, mo_notconv, 0.0_dp, matrix_hc, &
746 CALL dbcsr_multiply('n', 'n', 1.0_dp, matrix_s, mo_notconv, 0.0_dp, matrix_sc, &
760 CALL dbcsr_multiply('t', 'n', 1.0_dp, mo_notconv, matrix_hc, 0.0_dp, matrix_mm, &
764 mo_notconv => mo_coeff_b
[all …]
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