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Update EZFIO, and qp_import_trexio for UHF

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This commit is contained in:
Anthony Scemama 2023-09-22 16:25:56 +02:00
parent 4f78610432
commit 2c6bdd9bb9
2 changed files with 23 additions and 9 deletions
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2
external/ezfio vendored

@ -1 +1 @@
Subproject commit d5805497fa0ef30e70e055cde1ecec2963303e93 Subproject commit dba01c4fe0ff7b84c5ecfb1c7c77ec68781311b3

30
scripts/qp_import_trexio.py
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@ -133,7 +133,7 @@ def write_ezfio(trexio_filename, filename):
try: try:
basis_type = trexio.read_basis_type(trexio_file) basis_type = trexio.read_basis_type(trexio_file)
if basis_type.lower() in ["gaussian", "slater"]: if basis_type.lower()[0] in ["g", "s"]:
shell_num = trexio.read_basis_shell_num(trexio_file) shell_num = trexio.read_basis_shell_num(trexio_file)
prim_num = trexio.read_basis_prim_num(trexio_file) prim_num = trexio.read_basis_prim_num(trexio_file)
ang_mom = trexio.read_basis_shell_ang_mom(trexio_file) ang_mom = trexio.read_basis_shell_ang_mom(trexio_file)
@ -454,19 +454,33 @@ def write_ezfio(trexio_filename, filename):
else: else:
print("None") print("None")
print("Determinant\t\t...\t", end=' ') print("Determinant\t...\t", end=' ')
alpha = [ i for i in range(num_alpha) ] alpha = [ i for i in range(num_alpha) ]
beta = [ i for i in range(num_beta) ] beta = [ i for i in range(num_beta) ]
if trexio.has_mo_spin(trexio_file): if trexio.has_mo_spin(trexio_file):
spin = trexio.read_mo_spin(trexio_file) spin = trexio.read_mo_spin(trexio_file)
if max(spin) == 1: if max(spin) == 1:
beta = [ i for i in range(mo_num) if spin[i] == 1 ] alpha = [ i for i in range(len(spin)) if spin[i] == 0 ]
alpha = [ alpha[i] for i in range(num_alpha) ]
beta = [ i for i in range(len(spin)) if spin[i] == 1 ]
beta = [ beta[i] for i in range(num_beta) ] beta = [ beta[i] for i in range(num_beta) ]
print("Warning -- UHF orbitals --", end=' ')
alpha = qp_bitmasks.BitMask(alpha) alpha_s = ['0']*mo_num
beta = qp_bitmasks.BitMask(beta ) beta_s = ['0']*mo_num
print(alpha) for i in alpha:
print(beta) alpha_s[i] = '1'
for i in beta:
beta_s[i] = '1'
alpha_s = ''.join(alpha_s)[::-1]
beta_s = ''.join(beta_s)[::-1]
alpha = [ int(i,2) for i in qp_bitmasks.string_to_bitmask(alpha_s) ][::-1]
beta = [ int(i,2) for i in qp_bitmasks.string_to_bitmask(beta_s ) ][::-1]
ezfio.set_determinants_bit_kind(8)
ezfio.set_determinants_n_int(1+mo_num//64)
ezfio.set_determinants_n_det(1)
ezfio.set_determinants_n_states(1)
ezfio.set_determinants_psi_det(alpha+beta)
ezfio.set_determinants_psi_coef([[1.0]])
print("OK") print("OK")