mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-25 14:01:46 +02:00
parent
ed945404e8
commit
79092e976e
@ -14,7 +14,7 @@ function run_HF() {
|
|||||||
test_exe SCF || skip
|
test_exe SCF || skip
|
||||||
qp_edit -c $1
|
qp_edit -c $1
|
||||||
ezfio set_file $1
|
ezfio set_file $1
|
||||||
ezfio set hartree_fock thresh_scf 1.e-8
|
ezfio set hartree_fock thresh_scf 2.e-8
|
||||||
qp_run SCF $1
|
qp_run SCF $1
|
||||||
energy="$(ezfio get hartree_fock energy)"
|
energy="$(ezfio get hartree_fock energy)"
|
||||||
eq $energy $2 $thresh
|
eq $energy $2 $thresh
|
||||||
|
Loading…
Reference in New Issue
Block a user