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Update EZFIO, and qp_import_trexio for UHF
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2
external/ezfio
vendored
2
external/ezfio
vendored
@ -1 +1 @@
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Subproject commit d5805497fa0ef30e70e055cde1ecec2963303e93
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Subproject commit dba01c4fe0ff7b84c5ecfb1c7c77ec68781311b3
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@ -133,7 +133,7 @@ def write_ezfio(trexio_filename, filename):
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try:
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basis_type = trexio.read_basis_type(trexio_file)
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if basis_type.lower() in ["gaussian", "slater"]:
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if basis_type.lower()[0] in ["g", "s"]:
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shell_num = trexio.read_basis_shell_num(trexio_file)
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prim_num = trexio.read_basis_prim_num(trexio_file)
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ang_mom = trexio.read_basis_shell_ang_mom(trexio_file)
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@ -454,19 +454,33 @@ def write_ezfio(trexio_filename, filename):
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else:
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print("None")
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print("Determinant\t\t...\t", end=' ')
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print("Determinant\t...\t", end=' ')
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alpha = [ i for i in range(num_alpha) ]
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beta = [ i for i in range(num_beta) ]
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if trexio.has_mo_spin(trexio_file):
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spin = trexio.read_mo_spin(trexio_file)
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if max(spin) == 1:
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beta = [ i for i in range(mo_num) if spin[i] == 1 ]
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alpha = [ i for i in range(len(spin)) if spin[i] == 0 ]
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alpha = [ alpha[i] for i in range(num_alpha) ]
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beta = [ i for i in range(len(spin)) if spin[i] == 1 ]
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beta = [ beta[i] for i in range(num_beta) ]
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alpha = qp_bitmasks.BitMask(alpha)
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beta = qp_bitmasks.BitMask(beta )
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print(alpha)
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print(beta)
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print("Warning -- UHF orbitals --", end=' ')
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alpha_s = ['0']*mo_num
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beta_s = ['0']*mo_num
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for i in alpha:
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alpha_s[i] = '1'
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for i in beta:
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beta_s[i] = '1'
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alpha_s = ''.join(alpha_s)[::-1]
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beta_s = ''.join(beta_s)[::-1]
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alpha = [ int(i,2) for i in qp_bitmasks.string_to_bitmask(alpha_s) ][::-1]
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beta = [ int(i,2) for i in qp_bitmasks.string_to_bitmask(beta_s ) ][::-1]
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ezfio.set_determinants_bit_kind(8)
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ezfio.set_determinants_n_int(1+mo_num//64)
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ezfio.set_determinants_n_det(1)
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ezfio.set_determinants_n_states(1)
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ezfio.set_determinants_psi_det(alpha+beta)
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ezfio.set_determinants_psi_coef([[1.0]])
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print("OK")
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