mirror of
https://github.com/triqs/dft_tools
synced 2024-12-23 12:55:17 +01:00
11d394fd5b
* moved the plovasp C++ code to c++/triqs_dft_tools/converters/vasp * added global header triqs_dft_tools/triqs_dft_tools.hpp * python dir based on single cmakelist file * registered C++ tests for plovasp * corrected imports for py3 tests for plovasp * corrected block order in sigma_from_file and srvo3_Gloc * exchanged ref files for sigma_from_file, srvo3_Gloc, SrVO3.ref.h5 * moved vasp converter bash scripts from dir shells to bin dir
94 lines
3.1 KiB
Python
94 lines
3.1 KiB
Python
r"""
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Tests of 'read_plocar()' from module 'plocar_io.c_plocar_io'
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"""
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import mytest
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import numpy as np
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from triqs_dft_tools.plocar_io.c_plocar_io import read_plocar
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################################################################################
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#
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# TestFileIO
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#
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################################################################################
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class TestFileIO(mytest.MyTestCase):
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"""
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Function:
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def read_plocar(filename)
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Scenarios:
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- **if** file PLOCAR does not exist **raise** IOError
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- **if** PLOCAR is truncated **raise** IOError
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- **if** the precision flag is not 4 or 8 **raise** ValueError
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- **if** PLOCAR with prec=8 is read **compare** the output
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- **if** PLOCAR with prec=4 is read **compare** the output
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"""
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# Scenario 1
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def test_no_plocar(self):
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err_mess = "Error opening xPLOCAR"
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with self.assertRaisesRegex(IOError, err_mess):
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read_plocar('xPLOCAR')
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# Scenario 2
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def test_end_of_file(self):
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err_mess = "End-of-file reading"
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with self.assertRaisesRegex(IOError, err_mess):
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read_plocar('PLOCAR.trunc')
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# Scenario 3
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def test_wrong_prec(self):
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err_mess = "only 'prec = 4, 8' are supported"
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with self.assertRaisesRegex(ValueError, err_mess):
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read_plocar('PLOCAR.noprec')
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# Scenario 4
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def test_plocar_prec8(self):
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pars, plo, ferw = read_plocar('PLOCAR.prec8')
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nion, ns, nk, nb, nlm = plo.shape
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test_file = 'PLOCAR.prec8.out.test'
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with open(test_file, 'wt') as f:
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f.write(" nlm =%5i\n"%(nlm))
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ion = 1
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isp = 1
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for ik in range(nk):
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for ib in range(nb):
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f.write("%5i%5i%5i%5i%10.5f\n"%(ion, isp, ik+1, ib+1, ferw[0, 0, ik, ib]))
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for ilm in range(nlm):
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p = plo[0, 0, ik, ib, ilm]
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f.write("%5i%15.7f%15.7f\n"%(ilm+1, p.real, p.imag))
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expected_file = 'PLOCAR.prec8.out'
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self.assertFileEqual(test_file, expected_file)
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# Scenario 5
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def test_plocar_example(self):
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pars, plo, ferw = read_plocar('PLOCAR.example')
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nion, ns, nk, nb, nlm = plo.shape
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self.assertEqual(pars['nion'], nion)
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self.assertEqual(pars['ns'], ns)
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self.assertEqual(pars['nk'], nk)
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self.assertEqual(pars['nb'], nb)
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test_file = 'PLOCAR.example.out.test'
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with open(test_file, 'wt') as f:
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f.write("pars: %s\n"%(pars))
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for ion in range(nion):
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for isp in range(ns):
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for ik in range(nk):
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for ib in range(nb):
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f.write("%5i%5i%5i%5i %s\n"%(ion+1, isp+1, ik+1, ib+1,
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ferw[ion, isp, ik, ib]))
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for ilm in range(nlm):
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p = plo[ion, isp, ik, ib, ilm]
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f.write("%5i %s\n"%(ilm+1, p))
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expected_file = 'PLOCAR.example.out'
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self.assertFileEqual(test_file, expected_file)
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