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Comment to optimize DIIS

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This commit is contained in:
Anthony Scemama 2021-03-21 10:26:03 +01:00
parent 533413277d
commit 2465b1b91d
1 changed files with 14 additions and 3 deletions
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11
src/scf_utils/roothaan_hall_scf.irp.f
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@ -243,6 +243,17 @@ END_DOC
enddo
enddo
! TODO : Could be simplified (to be checked)
!
! call dgemm('T','N', &
! min(dim_DIIS,iteration_SCF), min(dim_DIIS,iteration_SCF), &
! ao_num*ao_num, &
! 1.d0, &
! error_matrix_DIIS,size(error_matrix_DIIS,1)*size(error_matrix_DIIS,2), &
! error_matrix_DIIS,size(error_matrix_DIIS,1)*size(error_matrix_DIIS,2), &
! 0.d0, &
! B_matrix_DIIS,size(B_matrix_DIIS,1))
! Pad B matrix and build the X matrix
C_vector_DIIS(:) = 0.d0