mirror of
https://github.com/LCPQ/quantum_package
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255 lines
4.0 KiB
ReStructuredText
255 lines
4.0 KiB
ReStructuredText
.. _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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Subroutines / functions
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-----------------------
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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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.. 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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Produce a FCIDUMP file
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.. c:function:: four_idx_transform
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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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4-index transformation of two-electron integrals from AO to MO integrals
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.. c:function:: molden
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.. code:: text
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subroutine molden
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File: :file:`molden.irp.f`
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Produce a Molden file
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.. c:function:: print_e_conv
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.. code:: text
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subroutine print_e_conv
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File: :file:`print_e_conv.irp.f`
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program that prints in a human readable format the convergence of the CIPSI algorithm
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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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.. c:function:: routine
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.. code:: text
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subroutine routine
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File: :file:`write_integrals_erf.irp.f`
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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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Save natural MOs into the EZFIO
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.. c:function:: save_one_body_dm
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.. code:: text
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subroutine save_one_body_dm
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File: :file:`save_one_body_dm.irp.f`
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programs that computes the one body density on the mo basis for alpha and beta electrons from the wave function stored in the EZFIO folder, and then save it into the EZFIO folder aux_quantities.
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Then, the global variable data_one_body_alpha_dm_mo and data_one_body_beta_dm_mo will automatically read the density in a further calculation.
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This can be used to perform dampin on the density in RS-DFT calculation (see the density_for_dft module).
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.. c:function:: save_one_e_dm
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.. code:: text
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subroutine save_one_e_dm
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File: :file:`save_one_e_dm.irp.f`
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programs that computes the one body density on the mo basis for alpha and beta electrons from the wave function stored in the EZFIO folder, and then save it into the EZFIO folder aux_quantities.
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Then, the global variable data_one_e_dm_alpha_mo and data_one_e_dm_beta_mo will automatically read the density in a further calculation.
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This can be used to perform dampin on the density in RS-DFT calculation (see the density_for_dft module).
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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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Save orthonormalized MOs in the EZFIO.
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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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.. 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 two-electron erf integrals into the EZFIO
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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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