Home
last modified time | relevance | path

Searched refs:buf1_dbcsr (Results 1 – 10 of 10) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dkg_energy_corrections.F701 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 …]
H A Dqs_scf_types.F110 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)
H A Dqs_scf_initialization.F491 CALL dbcsr_init_p(scf_env%buf1_dbcsr)
492 CALL dbcsr_create(scf_env%buf1_dbcsr, template=ref_matrix, &
H A Dqs_scf.F838 IF (ASSOCIATED(scf_env%buf1_dbcsr)) THEN
839 CALL dbcsr_deallocate_matrix(scf_env%buf1_dbcsr)
H A Dqs_scf_diagonalization.F223 ksbuf1=scf_env%buf1_dbcsr, ksbuf2=scf_env%buf2_dbcsr)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_scf_types.F110 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)
H A Denergy_corrections.F1368 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 …]
H A Dqs_scf_initialization.F491 CALL dbcsr_init_p(scf_env%buf1_dbcsr)
492 CALL dbcsr_create(scf_env%buf1_dbcsr, template=ref_matrix, &
H A Dqs_scf.F872 IF (ASSOCIATED(scf_env%buf1_dbcsr)) THEN
873 CALL dbcsr_deallocate_matrix(scf_env%buf1_dbcsr)
H A Dqs_scf_diagonalization.F223 ksbuf1=scf_env%buf1_dbcsr, ksbuf2=scf_env%buf2_dbcsr)