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Fix PySCF->QP2 transformation #50

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Merged
q-posev merged 3 commits into from
Nov 25, 2024
Merged

Fix PySCF->QP2 transformation #50

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befc13e
Fix error when author/title is not present
scemama Apr 5, 2024
c993144
Fixing read_basis_r_power inexisting
scemama Nov 25, 2024
8602585
Missing normalization added
scemama Nov 25, 2024
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8 changes: 5 additions & 3 deletions src/trexio_tools/converters/convert_from.py
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Original file line number Diff line number Diff line change
Expand Up @@ -51,9 +51,11 @@ def run_resultsFile(trexio_file, filename, motype=None):
trexio.write_metadata_code_num(trexio_file, 1)
trexio.write_metadata_code(trexio_file,
[str(res).split('.')[-1].split()[0].replace("File","")] )
trexio.write_metadata_author_num(trexio_file, 1)
trexio.write_metadata_author(trexio_file, [res.author])
trexio.write_metadata_description(trexio_file, res.title)
if res.author is not None:
trexio.write_metadata_author_num(trexio_file, 1)
trexio.write_metadata_author(trexio_file, [res.author])
if res.title is not None:
trexio.write_metadata_description(trexio_file, res.title)

# Electrons
# ---------
Expand Down
14 changes: 9 additions & 5 deletions src/trexio_tools/converters/convert_to.py
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Original file line number Diff line number Diff line change
Expand Up @@ -438,6 +438,12 @@ def run_cart_phe(inp, filename, to_cartesian):

ao_num_in = trexio.read_ao_num(inp)

normalization = np.array( [ 1. ] * ao_num_in )
if trexio.has_ao_normalization(inp):
normalization = trexio.read_ao_normalization(inp)

for i,f in enumerate(normalization):
cart_normalization[i] *= f

if to_cartesian == 0:
print("Transformation from cartesian to spherical is not implemented")
Expand Down Expand Up @@ -466,10 +472,6 @@ def run_cart_phe(inp, filename, to_cartesian):
trexio.write_ao_num(out, ao_num_out)
trexio.write_ao_shell(out, shell)

normalization = np.array( [ 1. ] * ao_num_in )
if trexio.has_ao_normalization(inp):
normalization = trexio.read_ao_normalization(inp)

trexio.write_ao_normalization(out, cart_normalization)

"""
Expand Down Expand Up @@ -497,7 +499,9 @@ def run_cart_phe(inp, filename, to_cartesian):
mix radial and angular coordinates. Thus, r_power needs to be adapted to cancel
out the radial dependence of the polynomials.
"""
r_power = trexio.read_basis_r_power(inp)

r_power = [0.0 for _ in shell_ang_mom ]

r_power_sign = -1
if to_cartesian == 0:
r_power_sign = +1
Expand Down
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