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Merge pull request #134 from QuantumPackage/bugfix

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Fixed NaN bug in DIIS
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Anthony Scemama 2020-09-02 18:48:45 +02:00 committed by GitHub
commit e2e500dad8
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1 changed files with 2 additions and 2 deletions
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src/scf_utils/roothaan_hall_scf.irp.f
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@ -208,8 +208,8 @@ END_DOC
do j=1,dim_DIIS
do i=1,dim_DIIS
j_DIIS = mod(iteration_SCF-j,max_dim_DIIS)+1
i_DIIS = mod(iteration_SCF-i,max_dim_DIIS)+1
j_DIIS = min(mod(iteration_SCF-j,max_dim_DIIS)+1,dim_DIIS)
i_DIIS = min(mod(iteration_SCF-i,max_dim_DIIS)+1,dim_DIIS)
! Compute product of two errors vectors