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[py3] Be sure to properly use floor division in various places

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This commit is contained in:
Nils Wentzell 2020-04-08 15:53:35 -04:00
parent 2b673f7926
commit 484e10ef1f
4 changed files with 9 additions and 9 deletions
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2
python/converters/plovasp/inpconf.py
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@ -266,7 +266,7 @@ class ConfigParameters:
mat = np.array(rows)
else:
err_mess = "Complex matrix must contain 2*M values:\n%s"%(par_str)
assert 2 * (nm / 2) == nm, err_mess
assert 2 * (nm // 2) == nm, err_mess
tmp = np.array(rows, dtype=np.complex128)
mat = tmp[:, 0::2] + 1.0j * tmp[:, 1::2]

10
python/converters/plovasp/proj_shell.py
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@ -135,8 +135,8 @@ class ProjectorShell:
assert nrow%nion == 0, "Number of rows in TRANSFILE must be divisible by the number of ions"
assert ncol%nm == 0, "Number of columns in TRANSFILE must be divisible by the number of orbitals 2*l + 1"
nr = nrow / nion
nsize = ncol / nm
nr = nrow // nion
nsize = ncol // nm
assert nsize in (1, 2, 4), "Number of columns in TRANSFILE must be divisible by either 1, 2, or 4"
#
# Determine the spin-dimension and whether the matrices are real or complex
@ -154,11 +154,11 @@ class ProjectorShell:
# is_complex = True
#
is_complex = nsize > 1
ns_dim = max(1, nsize / 2)
ns_dim = max(1, nsize // 2)
# Dimension of the orbital subspace
assert nr%ns_dim == 0, "Number of rows in TRANSFILE is not compatible with the spin dimension"
ndim = nr / ns_dim
ndim = nr // ns_dim
self.tmatrices = np.zeros((nion, nr, nm * ns_dim), dtype=np.complex128)
@ -181,7 +181,7 @@ class ProjectorShell:
assert ncol%nm == 0, "Number of columns in TRANSFORM must be divisible by the number of orbitals 2*l + 1"
# Only spin-independent matrices are expected here
nsize = ncol / nm
nsize = ncol // nm
assert nsize in (1, 2), "Number of columns in TRANSFORM must be divisible by either 1 or 2"
is_complex = nsize > 1

2
python/converters/plovasp/vaspio.py
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@ -701,7 +701,7 @@ def read_symmcar(vasp_dir, symm_filename='SYMMCAR'):
line = next(sym_file)
# Permutations (in chunks of 20 indices per line)
for it in range(ntrans):
for ibl in range((nion - 1) / 20 + 1):
for ibl in range((nion - 1) // 20 + 1):
i1 = ibl * 20
i2 = (ibl + 1) * 20
line = next(sym_file)

4
test/analyse_block_structure_from_gf2.py
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@ -60,7 +60,7 @@ for i in range(5):
assert 'ud_{}'.format(i) in SK.gf_struct_solver[0], "missing block"
assert SK.gf_struct_solver[0]['ud_{}'.format(i)] == list(range(2)), "wrong block size"
for i in range(10):
assert SK.sumk_to_solver[0]['ud',i] == ('ud_{}'.format(i/2), i%2), "wrong mapping"
assert SK.sumk_to_solver[0]['ud',i] == ('ud_{}'.format(i//2), i%2), "wrong mapping"
assert len(SK.deg_shells[0]) == 2, "wrong number of equivalent groups found"
assert sorted([len(d) for d in SK.deg_shells[0]]) == [2,3], "wrong number of members in the equivalent groups found"
@ -103,7 +103,7 @@ for i in range(5):
assert 'ud_{}'.format(i) in SK.gf_struct_solver[0], "missing block"
assert SK.gf_struct_solver[0]['ud_{}'.format(i)] == list(range(2)), "wrong block size"
for i in range(10):
assert SK.sumk_to_solver[0]['ud',i] == ('ud_{}'.format(i/2), i%2), "wrong mapping"
assert SK.sumk_to_solver[0]['ud',i] == ('ud_{}'.format(i//2), i%2), "wrong mapping"
assert len(SK.deg_shells[0]) == 2, "wrong number of equivalent groups found"
assert sorted([len(d) for d in SK.deg_shells[0]]) == [2,3], "wrong number of members in the equivalent groups found"