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Merge localhost:qp2 into dev

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This commit is contained in:
Anthony Scemama 2020-03-06 13:56:10 +01:00
commit fa258a9bf0
3 changed files with 3 additions and 2 deletions
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2
src/cis/20.cis.bats
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@ -64,7 +64,7 @@ function run() {
@test "SO" { # 1.9667s 2.91234s
[[ -n $TRAVIS ]] && skip
run so.ezfio -25.7502102903664 -25.586265109319484 -25.582920204099572
run so.ezfio -25.750224071640112 -25.586278842164113 -25.582933929660470
}
@test "OH" { # 2.201s 2.65573s

2
src/scf_utils/diagonalize_fock.irp.f
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@ -11,7 +11,7 @@ BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num,mo_num)
double precision, allocatable :: diag(:)
allocate( F(mo_num,mo_num), F_save(mo_num,mo_num) )
allocate( F(mo_num,mo_num), F_save(mo_num,mo_num) )
allocate (diag(mo_num) )
do j=1,mo_num

1
src/scf_utils/roothaan_hall_scf.irp.f
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@ -299,6 +299,7 @@ END_DOC
Fock_matrix_AO_(i,j) = 0.d0
enddo
do k=1,dim_DIIS
if (dabs(X_vector_DIIS(k)) < 1.d-10) cycle
do i=1,ao_num
Fock_matrix_AO_(i,j) = Fock_matrix_AO_(i,j) + &
X_vector_DIIS(k)*Fock_matrix_DIIS(i,j,dim_DIIS-k+1)