LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-01 18:25:17 +02:00
Code Releases Activity
master
qp2/src/hartree_fock/README.rst

32 lines
739 B
ReStructuredText
Raw Permalink Normal View History

Initial commit
2019-01-25 11:39:31 +01:00
============
hartree_fock
============
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
2019-02-22 19:19:58 +01:00
Quick description
-----------------
Initial commit
2019-01-25 11:39:31 +01:00
The :ref:`scf` program performs *Restricted* Hartree-Fock
calculations (the spatial part of the |MOs| is common for alpha and beta
spinorbitals).
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
2019-02-22 19:19:58 +01:00
.. seealso::
To see the keywords/options associated to the |SCF| algorithm itself,
see the documentation of the :ref:`module_scf_utils` module.
More advanced description
-------------------------
Initial commit
2019-01-25 11:39:31 +01:00
The Hartree-Fock algorithm is a |SCF| and therefore is based on the
Warnings in documentation
2019-01-29 15:40:00 +01:00
:ref:`module_scf_utils` module.
Initial commit
2019-01-25 11:39:31 +01:00
Warnings in documentation
2019-01-29 15:40:00 +01:00
The Fock matrix is defined in :file:`fock_matrix_hf.irp.f`.
Initial commit
2019-01-25 11:39:31 +01:00
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
2019-02-22 19:19:58 +01:00
.. seealso::
For a more detailed description of the |SCF| structure,
see the documentation of the :ref:`module_scf_utils` module.
Initial commit
2019-01-25 11:39:31 +01:00
Copy Permalink