Exemplo n.º 1
0
def expand(tests, level):
    from abipy.gw.codeinterfaces import get_all_ecuteps, get_all_nbands
    new_tests = copy.deepcopy(tests)
    for test in tests.keys():
        if test in get_all_ecuteps():
            ec = str(test)
            ec_range = tests[ec]['test_range']
            ec_step = ec_range[-1] - ec_range[-2]
            if int(level / 2) == level / 2:
                print('new ec wedge')
                # even level of grid extension > new ec wedge
                new_ec_range = (ec_range[-1] + int(level / 2 * ec_step),)
            else:
                print('new nb wedge')
                # odd level of grid extension > new nb wedge
                extension = tuple(range(ec_range[-1] + ec_step, ec_range[-1] + (1 + int((level - 1) / 2)) * ec_step, ec_step))
                new_ec_range = ec_range + extension
            new_tests[ec].update({'test_range': new_ec_range})
        if test in get_all_nbands():
            nb = str(test)
            nb_range = tests[nb]['test_range']
            nb_step = nb_range[-1] - nb_range[-2]
            print(nb_step)
            if int(level / 2) == level / 2:
                # even level of grid extension > new ec wedge
                extension = tuple(range(nb_range[-1] + nb_step, nb_range[-1] + (1 + int(level / 2)) * nb_step, nb_step))
                new_nb_range = nb_range + extension
            else:
                # odd level of grid extension > new nb wedge
                new_nb_range = (nb_range[-1] + int((level + 1) / 2 * nb_step),)
            new_tests[nb].update({'test_range': new_nb_range})
    print(new_tests)
    return new_tests
Exemplo n.º 2
0
def expand(tests, level):
    from abipy.gw.codeinterfaces import get_all_ecuteps, get_all_nbands
    new_tests = copy.deepcopy(tests)
    for test in tests.keys():
        if test in get_all_ecuteps():
            ec = str(test)
            ec_range = tests[ec]['test_range']
            ec_step = ec_range[-1] - ec_range[-2]
            if int(level / 2) == level / 2:
                print('new ec wedge')
                # even level of grid extension > new ec wedge
                new_ec_range = (ec_range[-1] + int(level / 2 * ec_step), )
            else:
                print('new nb wedge')
                # odd level of grid extension > new nb wedge
                extension = tuple(
                    range(ec_range[-1] + ec_step, ec_range[-1] + (1 + int(
                        (level - 1) / 2)) * ec_step, ec_step))
                new_ec_range = ec_range + extension
            new_tests[ec].update({'test_range': new_ec_range})
        if test in get_all_nbands():
            nb = str(test)
            nb_range = tests[nb]['test_range']
            nb_step = nb_range[-1] - nb_range[-2]
            print(nb_step)
            if int(level / 2) == level / 2:
                # even level of grid extension > new ec wedge
                extension = tuple(
                    range(nb_range[-1] + nb_step,
                          nb_range[-1] + (1 + int(level / 2)) * nb_step,
                          nb_step))
                new_nb_range = nb_range + extension
            else:
                # odd level of grid extension > new nb wedge
                new_nb_range = (nb_range[-1] + int(
                    (level + 1) / 2 * nb_step), )
            new_tests[nb].update({'test_range': new_nb_range})
    print(new_tests)
    return new_tests
Exemplo n.º 3
0
 def test_get_all_nbands(self):
     """
     Testing functions related to code independed actions, number of bands
     """
     self.assertEqual(set(get_all_nbands()), set(['nscf_nbands', 'NBANDS', 'new_code_nbands']))
Exemplo n.º 4
0
 def test_get_all_nbands(self):
     self.assertEqual(set(get_all_nbands()),
                      set(['nscf_nbands', 'NBANDS', 'new_code_nbands']))
Exemplo n.º 5
0
 def test_get_all_nbands(self):
     self.assertEqual(set(get_all_nbands()), set(['nscf_nbands', 'NBANDS', 'new_code_nbands']))
Exemplo n.º 6
0
 def test_get_all_nbands(self):
     """
     Testing functions related to code independed actions, number of bands
     """
     self.assertEqual(set(get_all_nbands()), set(['nscf_nbands', 'NBANDS', 'new_code_nbands']))