mirror of
https://github.com/triqs/dft_tools
synced 2024-06-21 20:52:25 +02:00
db16a8438d
The names of the test suites have been prefixed with an underscore to avoid name conflicts with corresponding modules. Also an attempt to make a scan of all tests has been made by creating a 'test_all.py' script that is supposed to discover all test cases and run them. Unfortunately, this does not work as expected because many tests use input files assumed to be found in the current directory, which is not true if the tests are run from a different (parent) directory. This can be fixed by either forcing the change of directory (but it seems that 'unittest' does not have this functionality) or prepending input file names with the current module directory.
87 lines
2.7 KiB
Python
87 lines
2.7 KiB
Python
|
|
import numpy as np
|
|
import vaspio
|
|
import elstruct
|
|
from inpconf import ConfigParameters
|
|
from plotools import select_bands, ProjectorShell
|
|
import mytest
|
|
|
|
################################################################################
|
|
#
|
|
# TestProjectorShell
|
|
#
|
|
################################################################################
|
|
class TestProjectorShell(mytest.MyTestCase):
|
|
"""
|
|
Class:
|
|
|
|
ProjectorShell(sh_pars, proj_raw)
|
|
|
|
Scenarios:
|
|
- compare output for a correct input
|
|
- test density matrix
|
|
"""
|
|
# Scenario 1
|
|
def test_example(self):
|
|
conf_file = 'example.cfg'
|
|
pars = ConfigParameters(conf_file)
|
|
pars.parse_input()
|
|
vasp_data = vaspio.VaspData('./')
|
|
|
|
efermi = vasp_data.doscar.efermi
|
|
eigvals = vasp_data.eigenval.eigs - efermi
|
|
emin = pars.groups[0]['emin']
|
|
emax = pars.groups[0]['emax']
|
|
ib_win, nb_min, nb_max = select_bands(eigvals, emin, emax)
|
|
|
|
proj_sh = ProjectorShell(pars.shells[0], vasp_data.plocar.plo)
|
|
|
|
proj_sh.select_projectors(ib_win, nb_min, nb_max)
|
|
|
|
testout = 'projshells.out.test'
|
|
nion, ns, nk, nlm, nbtot = proj_sh.proj_win.shape
|
|
with open(testout, 'wt') as f:
|
|
f.write("pars: %s\n"%(pars.shells[0]))
|
|
for ion in xrange(nion):
|
|
for isp in xrange(ns):
|
|
for ik in xrange(nk):
|
|
ib1 = ib_win[ik, 0, 0]
|
|
ib2 = ib_win[ik, 0, 1]
|
|
f.write("%i %i\n"%(ib1, ib2))
|
|
for ib in xrange(ib2 - nb_min + 1):
|
|
for ilm in xrange(nlm):
|
|
p = proj_sh.proj_win[ion, isp, ik, ilm, ib]
|
|
f.write("%5i %s\n"%(ilm+1, p))
|
|
|
|
expected_file = 'projshells.out'
|
|
self.assertFileEqual(testout, expected_file)
|
|
|
|
# Scenario 2
|
|
def test_dens_mat(self):
|
|
conf_file = 'example.cfg'
|
|
pars = ConfigParameters(conf_file)
|
|
pars.parse_input()
|
|
vasp_data = vaspio.VaspData('./')
|
|
el_struct = elstruct.ElectronicStructure(vasp_data)
|
|
|
|
efermi = el_struct.efermi
|
|
eigvals = el_struct.eigvals - efermi
|
|
emin = pars.groups[0]['emin']
|
|
emax = pars.groups[0]['emax']
|
|
ib_win, nb_min, nb_max = select_bands(eigvals, emin, emax)
|
|
|
|
proj_sh = ProjectorShell(pars.shells[0], vasp_data.plocar.plo)
|
|
|
|
proj_sh.select_projectors(ib_win, nb_min, nb_max)
|
|
|
|
dens_mat = proj_sh.density_matrix(el_struct)
|
|
print dens_mat
|
|
|
|
testout = 'densmat.out.test'
|
|
with open(testout, 'wt') as f:
|
|
f.write("density matrix: %s\n"%(dens_mat))
|
|
|
|
expected_file = 'densmat.out'
|
|
self.assertFileEqual(testout, expected_file)
|
|
|