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Commit ccb9a878 authored by Lauri Himanen's avatar Lauri Himanen
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Fixed issue with XC functional name not working properly, removed redundant... 

Fixed issue with XC functional name not working properly, removed redundant section_method information.
parent a9a76df6
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parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft_gaussian/functionals/tpss/input.nw 0 → 100644
View file @ ccb9a878
title "WATER 6-311G* meta-GGA XC geometry"
echo
geometry units angstroms
O 0.00000000 0.00000000 -0.06392934
H 0.76924532 0.00000000 0.52693942
H -0.76924532 0.00000000 0.52693942
end
basis
H library 6-311G*
O library 6-311G*
end
dft
iterations 50
print kinetic_energy
xc xtpss03 ctpss03
decomp
end
task dft energy
parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft_gaussian/md/input.nw
View file @ ccb9a878
start qmd_dft_h2o_svr
echo
print low
print medium
geometry noautosym noautoz
O 0.00000000 -0.01681748 0.11334792
H 0.00000000 0.81325914 -0.34310308
......
parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft_gaussian/md/qmd_dft_h2o_svr.qmdrst
View file @ ccb9a878
3
5 0.001163366076
5 0.000360499861
Coordinates
-0.000000000018 -0.027284615349 0.217216502489
0.000000000291 1.483268501119 -0.644023271559
-0.000000000005 -1.300500817030 -1.116389927956
-0.000000000000 -0.034144229191 0.212416900341
0.000000000010 1.583695374879 -0.644729451162
-0.000000000008 -1.292060669195 -1.039510598857
Velocities
-0.000000000001 0.000047142069 0.000071348349
0.000000000016 -0.000444698600 -0.000234918745
0.000000000000 -0.000303480056 -0.000897431034
-0.000000000000 -0.000016518987 -0.000006808909
0.000000000000 0.000545171878 0.000007953515
-0.000000000000 -0.000283003638 0.000100108778
parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft_gaussian/md/qmd_dft_h2o_svr.xyz
View file @ ccb9a878
3
0 -76.3211206618 -1.303518E-11 1.207060E-01 -8.136823E-01
O 0.00000000 -0.01682581 0.11342108 0.00000000 0.00272962 0.00101163
H 0.00000000 0.81325075 -0.34302988 -0.00000000 -0.03553239 0.00728733
H 0.00000000 -0.67864425 -0.56433880 0.00000000 -0.00778865 -0.02334263
0 -76.3229853445 -1.303518E-11 1.207060E-01 -8.136823E-01
O 0.00000000 -0.01682581 0.11342108 0.00000000 -0.00144277 -0.00153889
H 0.00000000 0.81325075 -0.34302988 0.00000000 0.02406473 0.00400183
H 0.00000000 -0.67864425 -0.56433880 -0.00000000 -0.00116687 0.02042151
3
5 -76.3222783406 -2.610093E-10 1.084653E-01 -8.252185E-01
O -0.00000000 -0.01443840 0.11494602 -0.00000000 0.00103132 0.00156088
H 0.00000000 0.78491189 -0.34080244 0.00000000 -0.00972863 -0.00513930
H -0.00000000 -0.68819540 -0.59076811 0.00000000 -0.00663921 -0.01963302
5 -76.3243940908 -1.146548E-11 1.269964E-01 -8.030619E-01
O -0.00000000 -0.01806835 0.11240618 -0.00000000 -0.00036138 -0.00014896
H 0.00000000 0.83805550 -0.34117613 0.00000000 0.01192668 0.00017400
H -0.00000000 -0.68372906 -0.55008532 -0.00000000 -0.00619125 0.00219007
parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft_pw/energy/output.out
View file @ ccb9a878
......@@ -64,7 +64,7 @@ task pspw energy
hostname = lenovo700
program = nwchem
date = Mon Sep 12 16:55:56 2016
date = Thu Sep 22 08:48:53 2016
compiled = Mon_Feb_15_08:24:17_2016
source = /build/nwchem-MF0R1k/nwchem-6.6+r27746
......@@ -200,7 +200,7 @@ task pspw energy
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Mon Sep 12 16:55:56 2016 <<<
>>> JOB STARTED AT Thu Sep 22 08:48:53 2016 <<<
================ input data ========================
library name resolved from: .nwchemrc
NWCHEM_NWPW_LIBRARY set to: </home/lauri/nwchem-6.6/src/nwpw/libraryps/>
......@@ -273,7 +273,7 @@ task pspw energy
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Mon Sep 12 16:55:59 2016 <<<
>>> ITERATION STARTED AT Thu Sep 22 08:48:55 2016 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
- 15 steepest descent iterations performed
......@@ -284,7 +284,7 @@ task pspw energy
40 -0.2033722532E+02 -0.12138E-05 0.19371E-05
50 -0.2033722736E+02 -0.91327E-07 0.19252E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Sep 12 16:56:04 2016 <<<
>>> ITERATION ENDED AT Thu Sep 22 08:49:00 2016 <<<
== Summary Of Results ==
......@@ -349,35 +349,35 @@ mu = ( -0.0000, -0.0000, -0.0001 ) au
== Timing ==
cputime in seconds
prologue : 0.246928E+01
main loop : 0.554087E+01
epilogue : 0.874305E-02
total : 0.801889E+01
cputime/step: 0.436289E-01 ( 127 evalulations, 46 linesearches)
prologue : 0.240955E+01
main loop : 0.509009E+01
epilogue : 0.848699E-02
total : 0.750813E+01
cputime/step: 0.400795E-01 ( 127 evalulations, 46 linesearches)
Time spent doing total step percent
total time : 0.801902E+01 0.631419E-01 100.0 %
i/o time : 0.233468E+01 0.183833E-01 29.1 %
FFTs : 0.220952E+00 0.173978E-02 2.8 %
dot products : 0.255144E+00 0.200901E-02 3.2 %
geodesic : 0.343504E+00 0.270476E-02 4.3 %
ffm_dgemm : 0.982336E-01 0.773493E-03 1.2 %
fmf_dgemm : 0.226185E+00 0.178099E-02 2.8 %
m_diagonalize : 0.225135E-02 0.177272E-04 0.0 %
exchange correlation : 0.197441E+01 0.155465E-01 24.6 %
local pseudopotentials : 0.229120E-03 0.180410E-05 0.0 %
non-local pseudopotentials : 0.139970E+00 0.110213E-02 1.7 %
hartree potentials : 0.150010E-01 0.118118E-03 0.2 %
ion-ion interaction : 0.842810E-03 0.663630E-05 0.0 %
structure factors : 0.763263E-02 0.600994E-04 0.1 %
phase factors : 0.100126E-04 0.788392E-07 0.0 %
masking and packing : 0.248325E+00 0.195532E-02 3.1 %
queue fft : 0.221603E+01 0.174490E-01 27.6 %
queue fft (serial) : 0.132455E+01 0.104295E-01 16.5 %
queue fft (message passing): 0.824916E+00 0.649540E-02 10.3 %
>>> JOB COMPLETED AT Mon Sep 12 16:56:04 2016 <<<
total time : 0.750847E+01 0.591218E-01 100.0 %
i/o time : 0.229253E+01 0.180515E-01 30.5 %
FFTs : 0.207814E+00 0.163633E-02 2.8 %
dot products : 0.233923E+00 0.184191E-02 3.1 %
geodesic : 0.311263E+00 0.245089E-02 4.1 %
ffm_dgemm : 0.908784E-01 0.715578E-03 1.2 %
fmf_dgemm : 0.204648E+00 0.161140E-02 2.7 %
m_diagonalize : 0.426002E-02 0.335435E-04 0.1 %
exchange correlation : 0.187728E+01 0.147817E-01 25.0 %
local pseudopotentials : 0.374079E-03 0.294550E-05 0.0 %
non-local pseudopotentials : 0.128587E+00 0.101249E-02 1.7 %
hartree potentials : 0.133843E-01 0.105388E-03 0.2 %
ion-ion interaction : 0.805140E-03 0.633968E-05 0.0 %
structure factors : 0.703539E-02 0.553968E-04 0.1 %
phase factors : 0.240793E-04 0.189601E-06 0.0 %
masking and packing : 0.236457E+00 0.186187E-02 3.1 %
queue fft : 0.202347E+01 0.159329E-01 26.9 %
queue fft (serial) : 0.123700E+01 0.974016E-02 16.5 %
queue fft (message passing): 0.731232E+00 0.575774E-02 9.7 %
>>> JOB COMPLETED AT Thu Sep 22 08:49:00 2016 <<<
****************************************************
* *
* NWPW PSPW Calculation *
......@@ -393,7 +393,7 @@ Time spent doing total step percent
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Mon Sep 12 16:56:04 2016 <<<
>>> JOB STARTED AT Thu Sep 22 08:49:00 2016 <<<
================ input data ========================
pseudopotential is not correctly formatted:S.vpp
......@@ -491,13 +491,13 @@ converting .... psi: 5 spin: 2
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Mon Sep 12 16:56:10 2016 <<<
>>> ITERATION STARTED AT Thu Sep 22 08:49:06 2016 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2041356657E+02 -0.48711E-05 0.23682E-02
20 -0.2041357207E+02 -0.89875E-07 0.41247E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Sep 12 16:56:15 2016 <<<
>>> ITERATION ENDED AT Thu Sep 22 08:49:10 2016 <<<
== Summary Of Results ==
......@@ -562,37 +562,37 @@ mu = ( -0.0000, -0.0000, -0.0000 ) au
== Timing ==
cputime in seconds
prologue : 0.585879E+01
main loop : 0.469916E+01
epilogue : 0.233262E-01
total : 0.105813E+02
cputime/step: 0.123662E+00 ( 38 evalulations, 17 linesearches)
prologue : 0.558673E+01
main loop : 0.424714E+01
epilogue : 0.200338E-01
total : 0.985390E+01
cputime/step: 0.111767E+00 ( 38 evalulations, 17 linesearches)
Time spent doing total step percent
total time : 0.105814E+02 0.278458E+00 100.0 %
i/o time : 0.573585E+01 0.150943E+00 54.2 %
FFTs : 0.185978E+00 0.489416E-02 1.8 %
dot products : 0.199916E+00 0.526094E-02 1.9 %
geodesic : 0.313206E+00 0.824226E-02 3.0 %
ffm_dgemm : 0.723837E-01 0.190483E-02 0.7 %
fmf_dgemm : 0.239360E+00 0.629896E-02 2.3 %
m_diagonalize : 0.926009E-03 0.243687E-04 0.0 %
exchange correlation : 0.159067E+01 0.418597E-01 15.0 %
local pseudopotentials : 0.682831E-03 0.179692E-04 0.0 %
non-local pseudopotentials : 0.127134E+00 0.334563E-02 1.2 %
hartree potentials : 0.130639E-01 0.343787E-03 0.1 %
ion-ion interaction : 0.105786E-02 0.278385E-04 0.0 %
structure factors : 0.669738E-02 0.176247E-03 0.1 %
phase factors : 0.882049E-05 0.232118E-06 0.0 %
masking and packing : 0.213811E+00 0.562660E-02 2.0 %
queue fft : 0.192422E+01 0.506374E-01 18.2 %
queue fft (serial) : 0.107227E+01 0.282176E-01 10.1 %
queue fft (message passing): 0.791364E+00 0.208254E-01 7.5 %
>>> JOB COMPLETED AT Mon Sep 12 16:56:15 2016 <<<
Task times cpu: 18.5s wall: 18.6s
total time : 0.985406E+01 0.259317E+00 100.0 %
i/o time : 0.548607E+01 0.144370E+00 55.7 %
FFTs : 0.166741E+00 0.438793E-02 1.7 %
dot products : 0.178815E+00 0.470566E-02 1.8 %
geodesic : 0.274660E+00 0.722789E-02 2.8 %
ffm_dgemm : 0.636101E-01 0.167395E-02 0.6 %
fmf_dgemm : 0.211718E+00 0.557152E-02 2.1 %
m_diagonalize : 0.691879E-03 0.182073E-04 0.0 %
exchange correlation : 0.148924E+01 0.391906E-01 15.1 %
local pseudopotentials : 0.679016E-03 0.178688E-04 0.0 %
non-local pseudopotentials : 0.116550E+00 0.306710E-02 1.2 %
hartree potentials : 0.119827E-01 0.315333E-03 0.1 %
ion-ion interaction : 0.102091E-02 0.268660E-04 0.0 %
structure factors : 0.611088E-02 0.160813E-03 0.1 %
phase factors : 0.240793E-04 0.633665E-06 0.0 %
masking and packing : 0.194830E+00 0.512711E-02 2.0 %
queue fft : 0.170988E+01 0.449967E-01 17.4 %
queue fft (serial) : 0.963153E+00 0.253461E-01 9.8 %
queue fft (message passing): 0.699771E+00 0.184150E-01 7.1 %
>>> JOB COMPLETED AT Thu Sep 22 08:49:10 2016 <<<
Task times cpu: 17.3s wall: 17.4s
Summary of allocated global arrays
-----------------------------------
No active global arrays
......@@ -664,4 +664,4 @@ MA usage statistics:
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 18.5s wall: 18.6s
Total times cpu: 17.3s wall: 17.4s
parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/run_tests.py
View file @ ccb9a878
......@@ -68,6 +68,10 @@ class TestDFTGaussianEnergy(unittest.TestCase):
result = self.results["program_version"]
self.assertEqual(result, "6.6")
def test_xc_functional(self):
result = self.results["XC_functional"]
self.assertEqual(result, "1.0*MGGA_C_TPSS+1.0*MGGA_X_TPSS")
def test_atom_labels(self):
atom_labels = self.results["atom_labels"]
expected_labels = np.array(["O", "H", "H"])
......@@ -203,6 +207,14 @@ class TestDFTGaussianForce(unittest.TestCase):
result = self.results["configuration_periodic_dimensions"]
self.assertTrue(np.array_equal(result, np.array([False, False, False])))
def test_electronic_structure_method(self):
result = self.results["electronic_structure_method"]
self.assertEqual(result, "DFT")
def test_xc_functional(self):
result = self.results["XC_functional"]
self.assertEqual(result, "1.0*MGGA_C_TPSS+1.0*MGGA_X_TPSS")
def test_atom_forces(self):
result = self.results["atom_forces"]
expected_result = convert_unit(
......@@ -228,6 +240,14 @@ class TestDFTGaussianGeoOpt(unittest.TestCase):
result = self.results["configuration_periodic_dimensions"][0]
self.assertTrue(np.array_equal(result, np.array([False, False, False])))
def test_xc_functional(self):
result = self.results["XC_functional"]
self.assertEqual(result, "1.0*MGGA_C_TPSS+1.0*MGGA_X_TPSS")
def test_electronic_structure_method(self):
result = self.results["electronic_structure_method"]
self.assertEqual(result, "DFT")
def test_frame_sequence(self):
sequence = self.results["section_frame_sequence"][0]
......@@ -355,49 +375,73 @@ class TestDFTGaussianMD(unittest.TestCase):
)
cls.kin = convert_unit(
np.array([
0.003270,
0.003055,
0.001843,
0.001541,
0.001163,
0.001588,
0.001316,
0.001306,
0.000875,
0.000360,
]),
"hartree"
)
cls.pot = convert_unit(
np.array([
-76.324877,
-76.324529,
-76.324138,
-76.323751,
-76.323442,
-76.325047,
-76.324974,
-76.324885,
-76.324800,
-76.324755,
]),
"hartree"
)
cls.cons = convert_unit(
np.array([
-76.321607,
-76.321474,
-76.322295,
-76.322210,
-76.322278,
-76.323459,
-76.323657,
-76.323578,
-76.323925,
-76.324394,
]),
"hartree"
)
cls.temp = convert_unit(
np.array([
688.40,
643.13,
387.93,
324.45,
244.91,
334.35,
277.07,
275.04,
184.29,
75.89,
]),
"K"
)
def get_system(self, index):
scc = self.get_scc(index)
system_ref = scc["single_configuration_calculation_to_system_ref"]
system = self.results["section_system"][system_ref]
return system
def get_scc(self, index):
sample_refs = self.results["frame_sequence_local_frames_ref"]
sccs = self.results["section_single_configuration_calculation"]
scc = sccs[sample_refs[index]]
return scc
def test_configuration_periodic_dimensions(self):
result = self.results["configuration_periodic_dimensions"][0]
self.assertTrue(np.array_equal(result, np.array([False, False, False])))
def test_single_configuration_to_calculation_method(self):
result = self.results["single_configuration_to_calculation_method_ref"]
self.assertTrue(np.array_equal(result, np.array(6*[0])))
def test_electronic_structure_method(self):
result = self.results["electronic_structure_method"]
self.assertEqual(result, "DFT")
def test_xc_functional(self):
result = self.results["XC_functional"]
self.assertEqual(result, "1.0*HYB_GGA_XC_PBEH")
def test_sampling_method(self):
result = self.results["sampling_method"]
self.assertEqual(result, "molecular_dynamics")
......@@ -412,7 +456,7 @@ class TestDFTGaussianMD(unittest.TestCase):
def test_frame_sequence_local_frames_ref(self):
result = self.results["frame_sequence_local_frames_ref"]
self.assertTrue(np.array_equal(result, np.array(range(5))))
self.assertTrue(np.array_equal(result, np.array(range(1, 6))))
def test_number_of_frames_in_sequence(self):
result = self.results["number_of_frames_in_sequence"]
......@@ -453,47 +497,52 @@ class TestDFTGaussianMD(unittest.TestCase):
self.assertTrue(np.allclose(result[1], expected_result[1], rtol=0, atol=0.0001))
def test_atom_positions(self):
result = self.results["atom_positions"]
first_system = self.get_system(0)
first_pos = first_system["atom_positions"]
last_system = self.get_system(-1)
last_pos = last_system["atom_positions"]
expected_start = convert_unit(
np.array([
[-0.000000, -0.030541, 0.214843],
[0.000000, 1.520797, -0.645137],
[-0.000000, -1.286347, -1.077605],
[-0.000000, -0.032407, 0.213730],
[ 0.000000, 1.547303, -0.646826],
[-0.000000, -1.283238, -1.058258],
]),
"bohr"
)
expected_end = convert_unit(
np.array([
[-0.000000, -0.027285, 0.217217],
[0.000000, 1.483269, -0.644023],
[-0.000000, -1.300501, -1.116390],
[-0.000000, -0.034144, 0.212417],
[ 0.000000, 1.583695, -0.644729],
[-0.000000, -1.292061, -1.039511],
]),
"bohr"
)
self.assertTrue(np.array_equal(result[0, :], expected_start))
self.assertTrue(np.array_equal(result[-1, :], expected_end))
self.assertTrue(np.array_equal(first_pos, expected_start))
self.assertTrue(np.array_equal(last_pos, expected_end))
def test_atom_forces(self):
result = self.results["atom_forces"]
first_force = self.get_scc(0)["atom_forces"]
last_force = self.get_scc(-1)["atom_forces"]
expected_start = convert_unit(
-np.array([
[0.000000, 0.017462, -0.022827],
[-0.000000, -0.023895, 0.014570],
[0.000000, 0.006434, 0.008257],
[ 0.000000, -0.003686, -0.024792],
[-0.000000, -0.009261, 0.007954],
[ 0.000000, 0.012947, 0.016838],
]),
"forceAu"
)
expected_end = convert_unit(
-np.array([
[0.000000, 0.053886, -0.016628],
[-0.000000, -0.046371, 0.025550],
[-0.000000, -0.007515, -0.008923],
[-0.000000, -0.023297, -0.023732],
[-0.000000, 0.008095, 0.001352],
[ 0.000000, 0.015202, 0.022380],
]),
"forceAu"
)
self.assertTrue(np.array_equal(result[0, :], expected_start))
self.assertTrue(np.array_equal(result[-1, :], expected_end))
self.assertTrue(np.array_equal(first_force, expected_start))
self.assertTrue(np.array_equal(last_force, expected_end))
# def test_atom_velocities(self):
# result = self.results["atom_velocities"]
......@@ -568,6 +617,129 @@ class TestDFTGaussianXCFunctional(unittest.TestCase):
xc = get_result("dft_gaussian/functionals/hcth407", "XC_functional")
self.assertEqual(xc, "1.0*GGA_XC_HCTH_407")
def test_tpss(self):
xc = get_result("dft_gaussian/functionals/tpss", "XC_functional")
self.assertEqual(xc, "1.0*MGGA_C_TPSS+1.0*MGGA_X_TPSS")
#===============================================================================
class TestDFTPWEnergy(unittest.TestCase):
"""Tests that the parser can handle plane-wave DFT energy calculations.
"""
@classmethod
def setUpClass(cls):
cls.results = get_results("dft_pw/energy", "section_run")
# cls.results.print_summary()
def test_program_name(self):
result = self.results["program_name"]
self.assertEqual(result, "NWChem")
def test_configuration_periodic_dimensions(self):
result = self.results["configuration_periodic_dimensions"][0]
self.assertTrue(np.array_equal(result, np.array([True, True, True])))
def test_program_version(self):
result = self.results["program_version"]
self.assertEqual(result, "6.6")
def test_total_charge(self):
charge = self.results["total_charge"][0]
self.assertEqual(charge, 0)
def test_electronic_structure_method(self):
result = self.results["electronic_structure_method"][0]
self.assertEqual(result, "DFT")
def test_simulation_cell(self):
result = self.results["simulation_cell"][0]
self.assertTrue(np.array_equal(result, convert_unit(np.array(
[
[20.0, 0.0, 0.0],
[0.0, 20.0, 0.0],
[0.0, 0.0, 20.0],
]), "angstrom")
))
# def test_atom_labels(self):
# atom_labels = self.results["atom_labels"]
# expected_labels = np.array(["O", "H", "H"])
# self.assertTrue(np.array_equal(atom_labels, expected_labels))
# def test_atom_positions(self):
# atom_position = self.results["atom_positions"]
# expected_position = convert_unit(np.array(
# [
# [0.00000000, 0.00000000, -0.11817375],
# [0.76924532, 0.00000000, 0.47269501],
# [-0.76924532, 0.00000000, 0.47269501],
# ]
# ), "angstrom")
# self.assertTrue(np.array_equal(atom_position, expected_position))
# def test_number_of_atoms(self):
# n_atoms = self.results["number_of_atoms"]
# self.assertEqual(n_atoms, 3)
# def test_energy_total(self):
# result = self.results["energy_total"]
# expected_result = convert_unit(np.array(-76.436222730188), "hartree")
# self.assertTrue(np.array_equal(result, expected_result))
# def test_energy_x(self):
# result = self.results["energy_X"]
# expected_result = convert_unit(np.array(-9.025345841743), "hartree")
# self.assertTrue(np.array_equal(result, expected_result))
# def test_energy_c(self):
# result = self.results["energy_C"]
# expected_result = convert_unit(np.array(-0.328011552453), "hartree")
# self.assertTrue(np.array_equal(result, expected_result))
# def test_energy_total_scf_iteration(self):
# result = self.results["energy_total_scf_iteration"]
# # Test the first and last energies
# expected_result = convert_unit(np.array(
# [
# [-76.3916403957],
# [-76.4362227302],
# ]), "hartree")
# self.assertTrue(np.array_equal(np.array([[result[0]], [result[-1]]]), expected_result))
# def test_energy_change_scf_iteration(self):
# result = self.results["energy_change_scf_iteration"]
# expected_result = convert_unit(np.array(
# [
# [-8.55E+01],
# [-3.82E-07],
# ]), "hartree")
# self.assertTrue(np.array_equal(np.array([[result[0]], [result[-1]]]), expected_result))
# def test_scf_max_iteration(self):
# result = self.results["scf_max_iteration"]
# self.assertEqual(result, 50)
# def test_scf_threshold_energy_change(self):
# result = self.results["scf_threshold_energy_change"]
# self.assertEqual(result, convert_unit(1.00E-06, "hartree"))
# def test_scf_dft_number_of_iterations(self):
# result = self.results["number_of_scf_iterations"]
# self.assertEqual(result, 6)
# def test_spin_target_multiplicity(self):
# multiplicity = self.results["spin_target_multiplicity"]