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https://github.com/LCPQ/quantum_package
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@ -212,6 +212,8 @@ def main():
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entities = {}
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entities = {}
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for abs_module in os.listdir(SRC):
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for abs_module in os.listdir(SRC):
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if os.path.islink(os.path.join(SRC,abs_module)):
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continue
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abs_module = os.path.join(SRC,abs_module)
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abs_module = os.path.join(SRC,abs_module)
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if os.path.exists( os.path.join(abs_module, "README.rst") ):
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if os.path.exists( os.path.join(abs_module, "README.rst") ):
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read_entities = generate_providers(abs_module)
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read_entities = generate_providers(abs_module)
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@ -221,6 +223,8 @@ def main():
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for abs_module in os.listdir(SRC):
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for abs_module in os.listdir(SRC):
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abs_module = os.path.join(SRC,abs_module)
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abs_module = os.path.join(SRC,abs_module)
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if os.path.islink(os.path.join(SRC,abs_module)):
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continue
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if os.path.exists( os.path.join(abs_module, "README.rst") ):
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if os.path.exists( os.path.join(abs_module, "README.rst") ):
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generate_modules(abs_module,entities)
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generate_modules(abs_module,entities)
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@ -1 +1 @@
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DavidsonDressed Perturbation Selectors_full Generators_full Psiref_CAS MRCC_Utils ZMQ
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davidson_dressed perturbation selectors_full generators_full psiref_cas mrcc_utils zmq
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@ -1 +1,2 @@
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AO_one_e_integrals MO_one_e_integrals Integrals_Bielec Hartree_Fock
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ao_one_e_integrals mo_one_e_integrals hartree_fock
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ao_two_e_integrals mo_two_e_integrals
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@ -17,6 +17,7 @@ It performs the following actions:
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The definition of the Fock matrix is in :file:`hartree_fock fock_matrix_hf.irp.f`
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The definition of the Fock matrix is in :file:`hartree_fock fock_matrix_hf.irp.f`
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For the keywords related to the |SCF| procedure, see the ``scf_utils`` directory where you will find all options.
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For the keywords related to the |SCF| procedure, see the ``scf_utils`` directory where you will find all options.
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The main are:
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The main are:
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# :option:`scf_utils thresh_scf`
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# :option:`scf_utils thresh_scf`
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# :option:`scf_utils level_shift`
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# :option:`scf_utils level_shift`
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