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Merge localhost:qp2 into dev
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commit
fa258a9bf0
@ -64,7 +64,7 @@ function run() {
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@test "SO" { # 1.9667s 2.91234s
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[[ -n $TRAVIS ]] && skip
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run so.ezfio -25.7502102903664 -25.586265109319484 -25.582920204099572
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run so.ezfio -25.750224071640112 -25.586278842164113 -25.582933929660470
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}
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@test "OH" { # 2.201s 2.65573s
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@ -11,7 +11,7 @@ BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num,mo_num)
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double precision, allocatable :: diag(:)
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allocate( F(mo_num,mo_num), F_save(mo_num,mo_num) )
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allocate( F(mo_num,mo_num), F_save(mo_num,mo_num) )
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allocate (diag(mo_num) )
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do j=1,mo_num
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@ -299,6 +299,7 @@ END_DOC
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Fock_matrix_AO_(i,j) = 0.d0
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enddo
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do k=1,dim_DIIS
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if (dabs(X_vector_DIIS(k)) < 1.d-10) cycle
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do i=1,ao_num
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Fock_matrix_AO_(i,j) = Fock_matrix_AO_(i,j) + &
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X_vector_DIIS(k)*Fock_matrix_DIIS(i,j,dim_DIIS-k+1)
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