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8b22e38c9c
* fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison * Add print_ci_vector in tools (#11) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Merge develop-toto and manus (#12) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors * Develop toto (#13) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors * Develop manus (#14) * modified printing for rpt2 * Comment * Fixed plugins * Scripting for functionals * Documentation * Develop (#10) * fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison * some modifs * modified gfortran_debug.cfg * fixed automatization of functionals * modified e_xc_general.irp.f * minor modifs in ref_bitmask.irp.f * modifying functionals * rs_ks_scf and ks_scf compiles with the automatic handling of functionals * removed prints * fixed configure * fixed the new functionals * Merge toto * modified automatic functionals * Changed python into python2 * from_xyz suppressed * Cleaning repo * Update README.md * Update README.md * Contributors * Update GITHUB.md * bibtex
212 lines
3.3 KiB
ReStructuredText
212 lines
3.3 KiB
ReStructuredText
.. _module_iterations:
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.. program:: iterations
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.. default-role:: option
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==========
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iterations
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==========
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Module which saves the computed energies for an extrapolation to
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the |FCI| limit.
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EZFIO parameters
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----------------
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.. option:: n_iter
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Number of saved iterations
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Default: 1
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.. option:: n_det_iterations
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Number of determinants at each iteration
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.. option:: energy_iterations
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The variational energy at each iteration
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.. option:: pt2_iterations
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The |PT2| correction at each iteration
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Providers
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---------
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.. c:var:: extrapolated_energy
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File : :file:`iterations/iterations.irp.f`
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.. code:: fortran
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double precision, allocatable :: extrapolated_energy (N_iter,N_states)
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Extrapolated energy, using E_var = f(PT2) where PT2=0
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`energy_iterations`
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* :c:data:`n_det`
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* :c:data:`n_iter`
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* :c:data:`n_states`
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* :c:data:`pt2_iterations`
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.. c:var:: n_iter
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File : :file:`iterations/io.irp.f`
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.. code:: fortran
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integer :: n_iter
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number of iterations
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ezfio_filename`
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* :c:data:`mpi_master`
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* :c:data:`n_states`
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* :c:data:`output_wall_time_0`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`extrapolated_energy`
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Subroutines / functions
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-----------------------
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.. c:function:: print_extrapolated_energy:
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File : :file:`iterations/print_extrapolation.irp.f`
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.. code:: fortran
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subroutine print_extrapolated_energy
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Print the extrapolated energy in the output
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`extrapolated_energy`
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* :c:data:`n_states`
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* :c:data:`n_det`
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* :c:data:`pt2_iterations`
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* :c:data:`n_iter`
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Called by:
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.. hlist::
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:columns: 3
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* :c:func:`run_cipsi`
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* :c:func:`run_stochastic_cipsi`
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.. c:function:: print_summary:
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File : :file:`iterations/print_summary.irp.f`
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.. code:: fortran
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subroutine print_summary(e_,pt2_,error_,variance_,norm_,n_det_,n_occ_pattern_,n_st,s2_)
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Print the extrapolated energy in the output
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`do_pt2`
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* :c:data:`s2_eig`
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Called by:
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.. hlist::
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:columns: 3
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* :c:func:`run_cipsi`
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* :c:func:`run_stochastic_cipsi`
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.. c:function:: save_iterations:
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File : :file:`iterations/iterations.irp.f`
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.. code:: fortran
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subroutine save_iterations(e_, pt2_,n_)
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Update the energy in the EZFIO file.
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`n_iter`
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* :c:data:`energy_iterations`
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* :c:data:`n_states`
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* :c:data:`pt2_iterations`
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* :c:data:`n_det_iterations`
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Called by:
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.. hlist::
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:columns: 3
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* :c:func:`run_cipsi`
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* :c:func:`run_stochastic_cipsi`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`ezfio_set_iterations_energy_iterations`
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* :c:func:`ezfio_set_iterations_n_det_iterations`
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* :c:func:`ezfio_set_iterations_n_iter`
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* :c:func:`ezfio_set_iterations_pt2_iterations`
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Touches:
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.. hlist::
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:columns: 3
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* :c:data:`n_iter`
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