mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-10-30 10:18:07 +01:00
Merge localhost:qp2 into dev
This commit is contained in:
commit
fa258a9bf0
@ -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
|
||||
|
@ -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
|
||||
|
@ -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)
|
||||
|
Loading…
Reference in New Issue
Block a user