2018-11-20 11:33:07 +01:00
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.. _tools:
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.. program:: tools
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.. default-role:: option
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=====
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Tools
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=====
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Useful tools are grouped in this module.
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2018-11-26 13:45:32 +01:00
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Subroutines / functions
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-----------------------
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2018-12-25 18:59:11 +01:00
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.. c:function:: diagonalize_h
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.. code:: text
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subroutine diagonalize_h
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File: :file:`diagonalize_h.irp.f`
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program that extracts the N_states lowest states of the Hamiltonian within the set of Slater determinants stored in the EZFIO folder
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2018-11-26 13:45:32 +01:00
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.. c:function:: fcidump
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.. code:: text
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subroutine fcidump
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File: :file:`fcidump.irp.f`
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2018-12-21 00:13:41 +01:00
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Produce a FCIDUMP file
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.. c:function:: four_idx_transform
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2018-11-26 13:45:32 +01:00
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2018-12-21 00:13:41 +01:00
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.. code:: text
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subroutine four_idx_transform
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File: :file:`four_idx_transform.irp.f`
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2018-11-26 13:45:32 +01:00
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2018-12-21 00:13:41 +01:00
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4-index transformation of two-electron integrals from AO to MO integrals
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2018-11-26 13:45:32 +01:00
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2018-12-21 00:13:41 +01:00
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.. c:function:: molden
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2018-11-26 13:45:32 +01:00
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.. code:: text
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2018-12-21 00:13:41 +01:00
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subroutine molden
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2018-11-26 13:45:32 +01:00
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File: :file:`molden.irp.f`
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2018-12-21 00:13:41 +01:00
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Produce a Molden file
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2018-11-26 13:45:32 +01:00
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2018-12-25 18:59:11 +01:00
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.. c:function:: print_wf
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.. code:: text
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subroutine print_wf
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File: :file:`print_wf.irp.f`
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print the wave function stored in the EZFIO folder in the intermediate normalization
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it also prints a lot of information regarding the excitation operators from the reference determinant
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and a first-order perturbative analysis of the wave function.
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If the wave function strongly deviates from the first-order analysis, something funny is going on :)
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2018-11-26 13:45:32 +01:00
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.. c:function:: save_natorb
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.. code:: text
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subroutine save_natorb
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File: :file:`save_natorb.irp.f`
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2018-12-21 00:13:41 +01:00
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Save natural MOs into the EZFIO
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2018-11-26 13:45:32 +01:00
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.. c:function:: save_ortho_mos
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.. code:: text
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subroutine save_ortho_mos
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File: :file:`save_ortho_mos.irp.f`
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2018-12-21 00:13:41 +01:00
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Save orthonormalized MOs in the EZFIO.
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2018-11-26 13:45:32 +01:00
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.. c:function:: write_ao_basis
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.. code:: text
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subroutine write_Ao_basis(i_unit_output)
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File: :file:`molden.irp.f`
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.. c:function:: write_geometry
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.. code:: text
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subroutine write_geometry(i_unit_output)
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File: :file:`molden.irp.f`
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2018-12-21 00:13:41 +01:00
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.. c:function:: write_integrals
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.. code:: text
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subroutine write_integrals
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File: :file:`write_integrals_erf.irp.f`
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Saves the bielec erf integrals into the EZFIO
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2018-11-26 13:45:32 +01:00
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.. c:function:: write_intro_gamess
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.. code:: text
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subroutine write_intro_gamess(i_unit_output)
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File: :file:`molden.irp.f`
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.. c:function:: write_mo_basis
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.. code:: text
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subroutine write_Mo_basis(i_unit_output)
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File: :file:`molden.irp.f`
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