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Merge branch 'master' of https://github.com/scemama/quantum_package

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Anthony Scemama 2018-10-30 15:54:09 +01:00
commit 69fa4dcbaa
2 changed files with 3 additions and 3 deletions
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2
src/Hartree_Fock/EZFIO.cfg
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@ -26,7 +26,7 @@ default: 500
type: Positive_float type: Positive_float
doc: Energy shift on the virtual MOs to improve SCF convergence doc: Energy shift on the virtual MOs to improve SCF convergence
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: 0.5 default: 0.2
[scf_algorithm] [scf_algorithm]
type: character*(32) type: character*(32)

4
tests/bats/hf.bats
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@ -10,11 +10,11 @@ function run_init() {
function run_HF() { function run_HF() {
thresh=1.e-7 thresh=1.e-8
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 2.e-8 ezfio set hartree_fock thresh_scf 1.e-10
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