Searched refs:buf2_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 | 667 TYPE(dbcsr_type), POINTER :: buf1_dbcsr, buf2_dbcsr, ortho_dbcsr, & local 701 NULLIFY (ortho_dbcsr, buf1_dbcsr, buf2_dbcsr) 708 CALL dbcsr_init_p(buf2_dbcsr) 709 CALL dbcsr_create(buf2_dbcsr, template=ref_matrix, & 726 0.0_dp, buf2_dbcsr, filter_eps=eps_filter) 727 CALL dbcsr_multiply("T", "N", 1.0_dp, ortho_dbcsr, buf2_dbcsr, & 736 0.0_dp, buf2_dbcsr, filter_eps=eps_filter) 739 CALL dbcsr_multiply("N", "T", focc(ispin), buf2_dbcsr, buf2_dbcsr, & 748 CALL dbcsr_release(buf2_dbcsr) 749 DEALLOCATE (ortho_dbcsr, buf1_dbcsr, buf2_dbcsr)
|
H A D | qs_scf_types.F | 110 TYPE(dbcsr_type), POINTER :: ortho_dbcsr, buf1_dbcsr, buf2_dbcsr component 178 NULLIFY (scf_env%buf2_dbcsr) 295 IF (ASSOCIATED(scf_env%buf2_dbcsr)) THEN 298 CALL dbcsr_deallocate_matrix(scf_env%buf2_dbcsr)
|
H A D | qs_scf_initialization.F | 494 CALL dbcsr_init_p(scf_env%buf2_dbcsr) 495 CALL dbcsr_create(scf_env%buf2_dbcsr, template=ref_matrix, &
|
H A D | qs_scf.F | 841 IF (ASSOCIATED(scf_env%buf2_dbcsr)) THEN 842 CALL dbcsr_deallocate_matrix(scf_env%buf2_dbcsr)
|
H A D | qs_scf_diagonalization.F | 223 ksbuf1=scf_env%buf1_dbcsr, ksbuf2=scf_env%buf2_dbcsr)
|
/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 179 NULLIFY (scf_env%buf2_dbcsr) 296 IF (ASSOCIATED(scf_env%buf2_dbcsr)) THEN 299 CALL dbcsr_deallocate_matrix(scf_env%buf2_dbcsr)
|
H A D | energy_corrections.F | 1334 TYPE(dbcsr_type), POINTER :: buf1_dbcsr, buf2_dbcsr, buf3_dbcsr, & local 1368 NULLIFY (ortho_dbcsr, buf1_dbcsr, buf2_dbcsr, buf3_dbcsr) 1375 CALL dbcsr_init_p(buf2_dbcsr) 1376 CALL dbcsr_create(buf2_dbcsr, template=ref_matrix, & 1393 0.0_dp, buf2_dbcsr, filter_eps=eps_filter) 1394 CALL dbcsr_multiply("T", "N", 1.0_dp, ortho_dbcsr, buf2_dbcsr, & 1403 0.0_dp, buf2_dbcsr, filter_eps=eps_filter) 1406 CALL dbcsr_multiply("N", "T", focc(ispin), buf2_dbcsr, buf2_dbcsr, & 1414 CALL dbcsr_multiply("N", "T", focc(ispin), buf2_dbcsr, buf3_dbcsr, & 1423 CALL dbcsr_release(buf2_dbcsr) [all …]
|
H A D | qs_scf_initialization.F | 494 CALL dbcsr_init_p(scf_env%buf2_dbcsr) 495 CALL dbcsr_create(scf_env%buf2_dbcsr, template=ref_matrix, &
|
H A D | qs_scf.F | 875 IF (ASSOCIATED(scf_env%buf2_dbcsr)) THEN 876 CALL dbcsr_deallocate_matrix(scf_env%buf2_dbcsr)
|
H A D | qs_scf_diagonalization.F | 223 ksbuf1=scf_env%buf1_dbcsr, ksbuf2=scf_env%buf2_dbcsr)
|