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72 lines
1.8 KiB
ReStructuredText
72 lines
1.8 KiB
ReStructuredText
.. _data_energy_and_density:
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.. program:: data_energy_and_density
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.. default-role:: option
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============
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Data energy and density
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============
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This module contains some global variables (such as densities and energies) which are stored in the EZFIO folder in a different place than determinants. This is used in practice to store density matrices which can be obtained from any methods, as long as they are stored in the same MO basis which is used for the calculations. In |RS-DFT| calculations, this can be done to perform damping on the density in order to speed up convergence.
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EZFIO parameters
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----------------
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.. option:: data_energy_var
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Variational energy computed with the wave function
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.. option:: data_energy_proj
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Projected energy computed with the wave function
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.. option:: data_one_body_alpha_dm_mo
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Alpha one body density matrix on the MO basis computed with the wave function
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.. option:: data_one_body_beta_dm_mo
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Beta one body density matrix on the MO basis computed with the wave function
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Subroutines / functions
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-----------------------
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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:`save_one_body_dm.irp.f`
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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 data_energy_and_density.
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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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