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Code Issues Releases Wiki Activity

Fixed pseudos in trexio

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This commit is contained in:
Anthony Scemama 2022-01-03 10:26:55 +01:00
parent d9237ab271
commit 5761cc4e30
1 changed files with 6 additions and 6 deletions
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12
devel/trexio/qp_import_trexio.py
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@ -154,7 +154,6 @@ def write_ezfio(trexio_filename, filename):
prev = i prev = i
shell_prim_num.append(count) shell_prim_num.append(count)
print(shell_prim_num)
assert (len(shell_prim_num) == shell_num) assert (len(shell_prim_num) == shell_num)
ezfio.set_basis_shell_prim_num(shell_prim_num) ezfio.set_basis_shell_prim_num(shell_prim_num)
@ -170,6 +169,8 @@ def write_ezfio(trexio_filename, filename):
print("AOS\t\t...\t", end=' ') print("AOS\t\t...\t", end=' ')
cartesian = trexio.read_ao_cartesian(trexio_file) cartesian = trexio.read_ao_cartesian(trexio_file)
if not cartesian:
raise TypeError('Only cartesian TREXIO files can be converted')
ao_num = trexio.read_ao_num(trexio_file) ao_num = trexio.read_ao_num(trexio_file)
ezfio.set_ao_basis_ao_num(ao_num) ezfio.set_ao_basis_ao_num(ao_num)
@ -242,8 +243,6 @@ def write_ezfio(trexio_filename, filename):
print("MOS\t\t...\t", end=' ') print("MOS\t\t...\t", end=' ')
mo_num = trexio.read_mo_num(trexio_file)
label = trexio.read_mo_type(trexio_file) label = trexio.read_mo_type(trexio_file)
ezfio.set_mo_basis_mo_label(label) ezfio.set_mo_basis_mo_label(label)
@ -258,6 +257,7 @@ def write_ezfio(trexio_filename, filename):
pass pass
MoMatrix = trexio.read_mo_coefficient(trexio_file) MoMatrix = trexio.read_mo_coefficient(trexio_file)
mo_num = trexio.read_mo_num(trexio_file)
ezfio.set_mo_basis_mo_num(mo_num) ezfio.set_mo_basis_mo_num(mo_num)
ezfio.set_mo_basis_mo_coef(MoMatrix) ezfio.set_mo_basis_mo_coef(MoMatrix)
@ -338,9 +338,9 @@ def write_ezfio(trexio_filename, filename):
ezfio.set_pseudo_pseudo_dz_k(pseudo_dz_k) ezfio.set_pseudo_pseudo_dz_k(pseudo_dz_k)
for center in ecp_nl: for center in ecp_nl:
for k in range( len(ecp_nl[center]) ): for l in range( len(ecp_nl[center]) ):
for l in range( len(ecp_nl[center][k]) ): for k in range( len(ecp_nl[center][l]) ):
v, n, dz = ecp_nl[center][k][l] v, n, dz = ecp_nl[center][l][k]
pseudo_n_kl[l][k][center] = n pseudo_n_kl[l][k][center] = n
pseudo_v_kl[l][k][center] = v pseudo_v_kl[l][k][center] = v
pseudo_dz_kl[l][k][center] = dz pseudo_dz_kl[l][k][center] = dz