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Fixed NaN bug in DIIS

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This commit is contained in:
Anthony Scemama 2020-09-02 15:53:56 +02:00
parent 470addca02
commit d65c2cba57
1 changed files with 2 additions and 2 deletions
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4
src/scf_utils/roothaan_hall_scf.irp.f
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@ -208,8 +208,8 @@ END_DOC
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(mod(iteration_SCF-j,max_dim_DIIS)+1,dim_DIIS)
i_DIIS = mod(iteration_SCF-i,max_dim_DIIS)+1 i_DIIS = min(mod(iteration_SCF-i,max_dim_DIIS)+1,dim_DIIS)
! Compute product of two errors vectors ! Compute product of two errors vectors