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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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17
src/scf_utils/roothaan_hall_scf.irp.f
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@ -218,7 +218,7 @@ END_DOC
scratch(ao_num,ao_num) & scratch(ao_num,ao_num) &
) )
! Compute the matrices B and X ! Compute the matrices B and X
B_matrix_DIIS(:,:) = 0.d0 B_matrix_DIIS(:,:) = 0.d0
do j=1,dim_DIIS do j=1,dim_DIIS
j_DIIS = min(dim_DIIS,mod(iteration_SCF-j,max_dim_DIIS)+1) j_DIIS = min(dim_DIIS,mod(iteration_SCF-j,max_dim_DIIS)+1)
@ -226,7 +226,7 @@ END_DOC
i_DIIS = min(dim_DIIS,mod(iteration_SCF-i,max_dim_DIIS)+1) i_DIIS = min(dim_DIIS,mod(iteration_SCF-i,max_dim_DIIS)+1)
! Compute product of two errors vectors ! Compute product of two errors vectors
call dgemm('N','N',ao_num,ao_num,ao_num, & call dgemm('N','N',ao_num,ao_num,ao_num, &
1.d0, & 1.d0, &
@ -235,7 +235,7 @@ END_DOC
0.d0, & 0.d0, &
scratch,size(scratch,1)) scratch,size(scratch,1))
! Compute Trace ! Compute Trace
do k=1,ao_num do k=1,ao_num
B_matrix_DIIS(i,j) = B_matrix_DIIS(i,j) + scratch(k,k) B_matrix_DIIS(i,j) = B_matrix_DIIS(i,j) + scratch(k,k)
@ -243,6 +243,17 @@ END_DOC
enddo enddo
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 ! Pad B matrix and build the X matrix
C_vector_DIIS(:) = 0.d0 C_vector_DIIS(:) = 0.d0