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Accelerate HF

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Anthony Scemama 2021-03-22 09:25:36 +01:00
parent 1d148f84bb
commit 610304c37a
1 changed files with 8 additions and 25 deletions
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33
src/scf_utils/roothaan_hall_scf.irp.f
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@ -202,7 +202,7 @@ END_DOC
double precision,allocatable :: C_vector_DIIS(:) double precision,allocatable :: C_vector_DIIS(:)
double precision,allocatable :: scratch(:,:) double precision,allocatable :: scratch(:,:)
integer :: i,j,k,i_DIIS,j_DIIS integer :: i,j,k,l,i_DIIS,j_DIIS
double precision :: rcond, ferr, berr double precision :: rcond, ferr, berr
integer, allocatable :: iwork(:) integer, allocatable :: iwork(:)
integer :: lwork integer :: lwork
@ -222,38 +222,21 @@ END_DOC
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)
do i=1,dim_DIIS
do i=1,dim_DIIS
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
do l=1,ao_num
call dgemm('N','N',ao_num,ao_num,ao_num, & do k=1,ao_num
1.d0, & B_matrix_DIIS(i,j) = B_matrix_DIIS(i,j) + &
error_matrix_DIIS(1,1,i_DIIS),size(error_matrix_DIIS,1), & error_matrix_DIIS(k,l,i_DIIS) * error_matrix_DIIS(k,l,j_DIIS)
error_matrix_DIIS(1,1,j_DIIS),size(error_matrix_DIIS,1), & enddo
0.d0, &
scratch,size(scratch,1))
! Compute Trace
do k=1,ao_num
B_matrix_DIIS(i,j) = B_matrix_DIIS(i,j) + scratch(k,k)
enddo enddo
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