Searched refs:buf1_dbcsr (Results 1 – 10 of 10) sorted by relevance
/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | kg_energy_corrections.F | 701 NULLIFY (ortho_dbcsr, buf1_dbcsr, buf2_dbcsr) 705 CALL dbcsr_init_p(buf1_dbcsr) 706 CALL dbcsr_create(buf1_dbcsr, template=ref_matrix, & 724 CALL dbcsr_desymmetrize(matrix_ks(ispin, 1)%matrix, buf1_dbcsr) 725 CALL dbcsr_multiply("N", "N", 1.0_dp, buf1_dbcsr, ortho_dbcsr, & 728 0.0_dp, buf1_dbcsr, filter_eps=eps_filter) 730 CALL copy_dbcsr_to_fm(buf1_dbcsr, fm_ks) 734 CALL copy_fm_to_dbcsr(fm_mo, buf1_dbcsr) 735 CALL dbcsr_multiply("N", "N", 1.0_dp, ortho_dbcsr, buf1_dbcsr, & 747 CALL dbcsr_release(buf1_dbcsr) [all …]
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H A D | qs_scf_types.F | 110 TYPE(dbcsr_type), POINTER :: ortho_dbcsr, buf1_dbcsr, buf2_dbcsr component 177 NULLIFY (scf_env%buf1_dbcsr) 290 IF (ASSOCIATED(scf_env%buf1_dbcsr)) THEN 293 CALL dbcsr_deallocate_matrix(scf_env%buf1_dbcsr)
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H A D | qs_scf_initialization.F | 491 CALL dbcsr_init_p(scf_env%buf1_dbcsr) 492 CALL dbcsr_create(scf_env%buf1_dbcsr, template=ref_matrix, &
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H A D | qs_scf.F | 838 IF (ASSOCIATED(scf_env%buf1_dbcsr)) THEN 839 CALL dbcsr_deallocate_matrix(scf_env%buf1_dbcsr)
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H A D | qs_scf_diagonalization.F | 223 ksbuf1=scf_env%buf1_dbcsr, ksbuf2=scf_env%buf2_dbcsr)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_scf_types.F | 110 TYPE(dbcsr_type), POINTER :: ortho_dbcsr, buf1_dbcsr, buf2_dbcsr component 178 NULLIFY (scf_env%buf1_dbcsr) 291 IF (ASSOCIATED(scf_env%buf1_dbcsr)) THEN 294 CALL dbcsr_deallocate_matrix(scf_env%buf1_dbcsr)
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H A D | energy_corrections.F | 1368 NULLIFY (ortho_dbcsr, buf1_dbcsr, buf2_dbcsr, buf3_dbcsr) 1372 CALL dbcsr_init_p(buf1_dbcsr) 1373 CALL dbcsr_create(buf1_dbcsr, template=ref_matrix, & 1391 CALL dbcsr_desymmetrize(matrix_ks(ispin, 1)%matrix, buf1_dbcsr) 1392 CALL dbcsr_multiply("N", "N", 1.0_dp, buf1_dbcsr, ortho_dbcsr, & 1395 0.0_dp, buf1_dbcsr, filter_eps=eps_filter) 1397 CALL copy_dbcsr_to_fm(buf1_dbcsr, fm_ks) 1401 CALL copy_fm_to_dbcsr(fm_mo, buf1_dbcsr) 1411 CALL copy_fm_to_dbcsr(fm_mo, buf1_dbcsr) 1422 CALL dbcsr_release(buf1_dbcsr) [all …]
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H A D | qs_scf_initialization.F | 491 CALL dbcsr_init_p(scf_env%buf1_dbcsr) 492 CALL dbcsr_create(scf_env%buf1_dbcsr, template=ref_matrix, &
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H A D | qs_scf.F | 872 IF (ASSOCIATED(scf_env%buf1_dbcsr)) THEN 873 CALL dbcsr_deallocate_matrix(scf_env%buf1_dbcsr)
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H A D | qs_scf_diagonalization.F | 223 ksbuf1=scf_env%buf1_dbcsr, ksbuf2=scf_env%buf2_dbcsr)
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