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minor change

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Anthony Scemama 2020-09-02 17:09:19 +02:00
parent 81628a6ae0
commit 202d00ca3a
1 changed files with 1 additions and 1 deletions
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src/scf_utils/roothaan_hall_scf.irp.f
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@ -214,9 +214,9 @@ END_DOC
! 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)
do i=1,dim_DIIS do i=1,dim_DIIS
j_DIIS = min(dim_DIIS,mod(iteration_SCF-j,max_dim_DIIS)+1)
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