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Fixed NaN bug in DIIS

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This commit is contained in:
Anthony Scemama 2020-08-31 11:37:00 +02:00
parent 4ac514dd63
commit 614cf3b318
1 changed files with 7 additions and 7 deletions
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14
src/scf_utils/roothaan_hall_scf.irp.f
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@ -186,7 +186,7 @@ END_DOC
implicit none implicit none
double precision,intent(in) :: Fock_matrix_DIIS(ao_num,ao_num,*),error_matrix_DIIS(ao_num,ao_num,*) double precision,intent(in) :: Fock_matrix_DIIS(ao_num,ao_num,dim_DIIS),error_matrix_DIIS(ao_num,ao_num,dim_DIIS)
integer,intent(in) :: iteration_SCF, size_Fock_matrix_AO integer,intent(in) :: iteration_SCF, size_Fock_matrix_AO
double precision,intent(inout):: Fock_matrix_AO_(size_Fock_matrix_AO,ao_num) double precision,intent(inout):: Fock_matrix_AO_(size_Fock_matrix_AO,ao_num)
integer,intent(inout) :: dim_DIIS integer,intent(inout) :: dim_DIIS
@ -212,11 +212,12 @@ END_DOC
) )
! Compute the matrices B and X ! Compute the matrices B and X
B_matrix_DIIS(:,:) = 0.d0
do j=1,dim_DIIS do j=1,dim_DIIS
do i=1,dim_DIIS do i=1,dim_DIIS
j_DIIS = mod(iteration_SCF-j,max_dim_DIIS)+1 j_DIIS = min(dim_DIIS,mod(iteration_SCF-j,max_dim_DIIS)+1)
i_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
@ -229,7 +230,6 @@ END_DOC
! Compute Trace ! Compute Trace
B_matrix_DIIS(i,j) = 0.d0
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)
enddo enddo
@ -238,12 +238,11 @@ END_DOC
! Pad B matrix and build the X matrix ! Pad B matrix and build the X matrix
C_vector_DIIS(:) = 0.d0
do i=1,dim_DIIS do i=1,dim_DIIS
B_matrix_DIIS(i,dim_DIIS+1) = -1.d0 B_matrix_DIIS(i,dim_DIIS+1) = -1.d0
B_matrix_DIIS(dim_DIIS+1,i) = -1.d0 B_matrix_DIIS(dim_DIIS+1,i) = -1.d0
C_vector_DIIS(i) = 0.d0
enddo enddo
B_matrix_DIIS(dim_DIIS+1,dim_DIIS+1) = 0.d0
C_vector_DIIS(dim_DIIS+1) = -1.d0 C_vector_DIIS(dim_DIIS+1) = -1.d0
deallocate(scratch) deallocate(scratch)
@ -259,9 +258,10 @@ END_DOC
allocate(AF(dim_DIIS+1,dim_DIIS+1)) allocate(AF(dim_DIIS+1,dim_DIIS+1))
allocate(ipiv(2*(dim_DIIS+1)), iwork(2*(dim_DIIS+1)) ) allocate(ipiv(2*(dim_DIIS+1)), iwork(2*(dim_DIIS+1)) )
allocate(scratch(lwork,1)) allocate(scratch(lwork,1))
scratch(:,1) = 0.d0
anorm = dlange('1', dim_DIIS+1, dim_DIIS+1, B_matrix_DIIS, & anorm = dlange('1', dim_DIIS+1, dim_DIIS+1, B_matrix_DIIS, &
size(B_matrix_DIIS,1), scratch) size(B_matrix_DIIS,1), scratch(1,1))
AF(:,:) = B_matrix_DIIS(:,:) AF(:,:) = B_matrix_DIIS(:,:)
call dgetrf(dim_DIIS+1,dim_DIIS+1,AF,size(AF,1),ipiv,info) call dgetrf(dim_DIIS+1,dim_DIIS+1,AF,size(AF,1),ipiv,info)