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Fix unit_test

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This commit is contained in:
Thomas Applencourt 2015-03-30 11:47:56 +02:00
parent d458696fcb
commit 757b785f30
3 changed files with 8 additions and 4 deletions
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3
scripts/ezfio_interface/convert_ezfio.sh
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@ -1,4 +1,5 @@
#!/bin/bash #!/bin/bash
# Convert a old ezfio file (with option.irp.f ezfio_default) # Convert a old ezfio file (with option.irp.f ezfio_default)
# into a new EZFIO.cfg type # into a new EZFIO.cfg type
mv $1/Hartree_Fock $1/hartree_fock mv $1/Hartree_Fock $1/hartree_fock
mv $1/hartree_Fock/thresh_SCF $1/hartree_fock/thresh_scf

2
src/Hartree_Fock/EZFIO.cfg
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@ -1,4 +1,4 @@
[thresh_SCF] [thresh_scf]
type: Threshold type: Threshold
doc: Threshold on the convergence of the Hartree Fock energy doc: Threshold on the convergence of the Hartree Fock energy
interface: input interface: input

7
tests/unit_test/unit_test.py
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@ -66,11 +66,14 @@ def run_hf(geo, basis):
init_folder(geo, basis) init_folder(geo, basis)
ezfio.set_file("{0}.ezfio".format(geo))
ezfio.set_hartree_fock_mo_guess_type("Huckel")
ezfio.set_hartree_fock_thresh_scf("1.e-10")
ezfio.set_hartree_fock_n_it_scf_max("100")
cmd = "qp_run SCF {0}.ezfio/".format(geo) cmd = "qp_run SCF {0}.ezfio/".format(geo)
subprocess.check_call([cmd], shell=True) subprocess.check_call([cmd], shell=True)
ezfio.set_file("{0}.ezfio".format(geo))
cur_e = ezfio.get_hartree_fock_energy() cur_e = ezfio.get_hartree_fock_energy()
ref_e = ref_energy[basis][geo] ref_e = ref_energy[basis][geo]