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.. _cis:
.. program :: cis
.. default-role :: option
===
CIS
===
This module contains a CIS program, built by setting the following rules:
* The only generator determinant is the Hartree-Fock (single-reference method)
* All generated singly excited determinants are included in the wave function (no perturbative
selection)
These rules are set in the `` H_apply.irp.f `` file.
EZFIO parameters
----------------
.. option :: energy
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Variational CIS energy
Subroutines / functions
-----------------------
.. c:function :: h_apply_cis
.. code :: text
subroutine H_apply_cis()
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File: :file: `h_apply.irp.f_shell_8`
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Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the `` generate_h_apply `` script.
.. c:function :: h_apply_cis_diexc
.. code :: text
subroutine H_apply_cis_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in )
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File: :file: `h_apply.irp.f_shell_8`
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.. c:function :: h_apply_cis_diexcorg
.. code :: text
subroutine H_apply_cis_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in )
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File: :file: `h_apply.irp.f_shell_8`
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Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided.
.. c:function :: h_apply_cis_diexcp
.. code :: text
subroutine H_apply_cis_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, fock_diag_tmp, i_generator, iproc_in )
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File: :file: `h_apply.irp.f_shell_8`
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.. c:function :: h_apply_cis_monoexc
.. code :: text
subroutine H_apply_cis_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generator,iproc_in )
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File: :file: `h_apply.irp.f_shell_8`
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Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided.
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