PTEROSOR/QuantumPackage
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Fixed ao_normalization. CP2K OK

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This commit is contained in:
Anthony Scemama 2025-01-22 11:06:53 +01:00
parent db443e0a5a
commit ef234305e7
1 changed files with 8 additions and 12 deletions
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20
scripts/qp_import_trexio.py
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@ -191,11 +191,12 @@ def write_ezfio(trexio_filename, filename):
ezfio.set_basis_nucleus_shell_num(nucl_shell_num)
shell_factor = trexio.read_basis_shell_factor(trexio_file)
prim_factor = trexio.read_basis_prim_factor(trexio_file)
ezfio.set_basis_prim_normalization_factor(prim_factor)
ezfio.set_basis_primitives_normalized(True)
ezfio.set_basis_ao_normalized(False)
shell_factor = trexio.read_basis_shell_factor(trexio_file)
for i, shell_idx in enumerate(shell_index):
coefficient[i] *= shell_factor[shell_idx]
ezfio.set_basis_prim_coef(coefficient)
@ -249,7 +250,6 @@ def write_ezfio(trexio_filename, filename):
ezfio.set_basis_shell_index([x+1 for x in shell_index])
ezfio.set_basis_nucleus_shell_num(nucl_shell_num)
shell_factor = trexio.read_basis_shell_factor(trexio_file)
else:
raise TypeError
@ -319,13 +319,18 @@ def write_ezfio(trexio_filename, filename):
exponent.append(expo[i])
num_prim.append(num_prim0[i])
print (len(coefficient), ao_num)
assert (len(coefficient) == ao_num)
ezfio.set_ao_basis_ao_power(power_x + power_y + power_z)
ezfio.set_ao_basis_ao_prim_num(num_prim)
prim_num_max = max( [ len(x) for x in coefficient ] )
ao_normalization = trexio.read_ao_normalization(trexio_file_cart)
for i, coef in enumerate(coefficient):
for j in range(len(coef)):
coef[j] *= ao_normalization[i]
for i in range(ao_num):
coefficient[i] += [0. for j in range(len(coefficient[i]), prim_num_max)]
exponent [i] += [0. for j in range(len(exponent[i]), prim_num_max)]
@ -340,7 +345,6 @@ def write_ezfio(trexio_filename, filename):
coef.append(coefficient[j])
expo.append(exponent[j])
# ezfio.set_ao_basis_ao_prim_num_max(prim_num_max)
ezfio.set_ao_basis_ao_coef(coef)
ezfio.set_ao_basis_ao_expo(expo)
@ -390,14 +394,6 @@ def write_ezfio(trexio_filename, filename):
# Read coefs from temporary cartesian file created in the AO section
MoMatrix = trexio.read_mo_coefficient(trexio_file_cart)
# Renormalize MO coefs if needed
if trexio.has_ao_normalization(trexio_file_cart):
ezfio.set_basis_ao_normalized(False)
norm = trexio.read_ao_normalization(trexio_file_cart)
# for j in range(mo_num):
# for i,f in enumerate(norm):
# MoMatrix[i,j] *= f
ezfio.set_mo_basis_mo_coef(MoMatrix)
mo_occ = [ 0. for i in range(mo_num) ]