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added dft_one_e/README.rst
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parent
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@ -8,7 +8,7 @@ repository <https://github.com/LCPQ/quantum_package>`_.
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.. code:: bash
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git clone https://github.com/LCPQ/quantum_package
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git clone https://github.com/QuantumPackage/qp2
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Before anything, go into your :file:`quantum_package` directory and run
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2
docs/ref
2
docs/ref
@ -4,7 +4,7 @@
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* option provider :option:`name_of_module provider`
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* subroutine :c:func:`my_subroutine`
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* module :ref:`module`
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* provider :c:data:`my_subroutine`
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* provider :c:data:`my_provider`
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* qp_command :ref:`qp_command`
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* linux command :command:`qp_command`
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* linux command with option :command:`qp_command -o`
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@ -207,6 +207,7 @@ Index of Providers
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* :c:data:`element_name`
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* :c:data:`energy_c`
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* :c:data:`energy_c_lda`
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* :c:data:`energy_c_new_functional`
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* :c:data:`energy_c_pbe`
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* :c:data:`energy_iterations`
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* :c:data:`energy_sr_c_lda`
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@ -215,6 +216,7 @@ Index of Providers
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* :c:data:`energy_sr_x_pbe`
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* :c:data:`energy_x`
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* :c:data:`energy_x_lda`
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* :c:data:`energy_x_new_functional`
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* :c:data:`energy_x_pbe`
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* :c:data:`exc_degree_per_selectors`
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* :c:data:`exchange_functional`
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@ -445,6 +447,9 @@ Index of Providers
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* :c:data:`n_states_diag`
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* :c:data:`n_virt_orb`
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* :c:data:`n_virt_orb_allocate`
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* :c:data:`new_correlation_functional`
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* :c:data:`new_exchange_functional`
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* :c:data:`new_hf_exchange`
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* :c:data:`no_ivvv_integrals`
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* :c:data:`no_vvv_integrals`
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* :c:data:`no_vvvv_integrals`
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@ -511,6 +516,10 @@ Index of Providers
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* :c:data:`potential_c_beta_ao_lda`
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* :c:data:`potential_c_beta_ao_pbe`
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* :c:data:`potential_c_beta_mo`
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* :c:data:`potential_new_functional_c_alpha_ao`
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* :c:data:`potential_new_functional_c_beta_ao`
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* :c:data:`potential_new_functional_x_alpha_ao`
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* :c:data:`potential_new_functional_x_beta_ao`
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* :c:data:`potential_sr_c_alpha_ao_lda`
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* :c:data:`potential_sr_c_alpha_ao_pbe`
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* :c:data:`potential_sr_c_beta_ao_lda`
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@ -831,6 +840,8 @@ Index of Subroutines/Functions
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* :c:func:`davidson_diag_hs2`
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* :c:func:`davidson_pull_results`
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* :c:func:`davidson_push_results`
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* :c:func:`davidson_push_results_async_recv`
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* :c:func:`davidson_push_results_async_send`
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* :c:func:`davidson_run_slave`
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* :c:func:`davidson_slave_inproc`
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* :c:func:`davidson_slave_tcp`
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@ -1213,6 +1224,8 @@ Index of Subroutines/Functions
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* :c:func:`push_integrals`
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* :c:func:`push_pt2`
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* :c:func:`push_pt2_results`
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* :c:func:`push_pt2_results_async_recv`
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* :c:func:`push_pt2_results_async_send`
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* :c:func:`push_selection_results`
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* :c:func:`qp_stop`
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* :c:func:`qrpa`
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@ -1341,6 +1354,8 @@ Index of Subroutines/Functions
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* :c:func:`write_time`
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* :c:func:`zmq_abort`
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* :c:func:`zmq_delete_task`
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* :c:func:`zmq_delete_task_async_recv`
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* :c:func:`zmq_delete_task_async_send`
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* :c:func:`zmq_delete_tasks`
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* :c:func:`zmq_delete_tasks_async_recv`
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* :c:func:`zmq_delete_tasks_async_send`
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@ -1,5 +1,7 @@
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==================================
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Developping new functionals for KS
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==================================
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============================================
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Developping new functionals for KS or RS-DFT
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============================================
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The |QP| contains all the basic quantities to run |DFT| or |RS-DFT| calculations:
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* Handling
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@ -18,9 +18,10 @@ Hands on
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.. important::
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Before using the |qp|, it is required to source the file
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:file:`quantum_package.rc` if it has not been done already in the
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current shell.
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Before using the |qp|, it is required to load the environment variables
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relatives to the |QP| or to be in the |qpsh| mode.
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Here we'll do it within the |qpsh| shell: please run ${QP_ROOT}/bin/qpsh
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in the current shell.
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Create the EZFIO database
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-------------------------
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@ -1,6 +1,6 @@
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.\" Man page generated from reStructuredText.
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.
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.TH "CIS" "1" "Jan 29, 2019" "2.0" "Quantum Package"
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.TH "CIS" "1" "Feb 04, 2019" "2.0" "Quantum Package"
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.SH NAME
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cis \- | Quantum Package >
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.
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@ -1,6 +1,6 @@
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.\" Man page generated from reStructuredText.
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.
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.TH "CISD" "1" "Jan 29, 2019" "2.0" "Quantum Package"
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.TH "CISD" "1" "Feb 04, 2019" "2.0" "Quantum Package"
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.SH NAME
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cisd \- | Quantum Package >
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.
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.\" Man page generated from reStructuredText.
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.
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.TH "CONFIGURE" "1" "Jan 29, 2019" "2.0" "Quantum Package"
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.TH "CONFIGURE" "1" "Feb 04, 2019" "2.0" "Quantum Package"
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.SH NAME
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configure \- | Quantum Package >
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.
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@ -1,6 +1,6 @@
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.\" Man page generated from reStructuredText.
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.
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.TH "DIAGONALIZE_H" "1" "Jan 29, 2019" "2.0" "Quantum Package"
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.TH "DIAGONALIZE_H" "1" "Feb 04, 2019" "2.0" "Quantum Package"
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.SH NAME
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diagonalize_h \- | Quantum Package >
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.
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@ -1,6 +1,6 @@
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.\" Man page generated from reStructuredText.
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.
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.TH "EXCITED_STATES" "1" "Jan 29, 2019" "2.0" "Quantum Package"
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.TH "EXCITED_STATES" "1" "Feb 04, 2019" "2.0" "Quantum Package"
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.SH NAME
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excited_states \- | Quantum Package >
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.
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.\" Man page generated from reStructuredText.
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.
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.TH "FCI" "1" "Jan 29, 2019" "2.0" "Quantum Package"
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.TH "FCI" "1" "Feb 04, 2019" "2.0" "Quantum Package"
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.SH NAME
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fci \- | Quantum Package >
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.
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.\" Man page generated from reStructuredText.
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.
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.TH "FCIDUMP" "1" "Jan 29, 2019" "2.0" "Quantum Package"
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.TH "FCIDUMP" "1" "Feb 04, 2019" "2.0" "Quantum Package"
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.SH NAME
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fcidump \- | Quantum Package >
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.
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@ -1,6 +1,6 @@
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.\" Man page generated from reStructuredText.
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.
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.TH "FOUR_IDX_TRANSFORM" "1" "Jan 29, 2019" "2.0" "Quantum Package"
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.TH "FOUR_IDX_TRANSFORM" "1" "Feb 04, 2019" "2.0" "Quantum Package"
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.SH NAME
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four_idx_transform \- | Quantum Package >
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.
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@ -1,6 +1,6 @@
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.\" Man page generated from reStructuredText.
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.
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.TH "INTERFACES" "1" "Jan 29, 2019" "2.0" "Quantum Package"
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.TH "INTERFACES" "1" "Feb 04, 2019" "2.0" "Quantum Package"
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.SH NAME
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interfaces \- | Quantum Package >
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.
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@ -1,6 +1,6 @@
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.\" Man page generated from reStructuredText.
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.
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.TH "KS_SCF" "1" "Jan 29, 2019" "2.0" "Quantum Package"
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.TH "KS_SCF" "1" "Feb 04, 2019" "2.0" "Quantum Package"
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.SH NAME
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ks_scf \- | Quantum Package >
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.
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.\" Man page generated from reStructuredText.
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.
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.TH "MOLDEN" "1" "Jan 29, 2019" "2.0" "Quantum Package"
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.TH "MOLDEN" "1" "Feb 04, 2019" "2.0" "Quantum Package"
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.SH NAME
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molden \- | Quantum Package >
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.
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@ -1,6 +1,6 @@
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.\" Man page generated from reStructuredText.
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.
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.TH "NATURAL_ORBITALS" "1" "Jan 29, 2019" "2.0" "Quantum Package"
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.TH "NATURAL_ORBITALS" "1" "Feb 04, 2019" "2.0" "Quantum Package"
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.SH NAME
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natural_orbitals \- | Quantum Package >
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.
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@ -1,6 +1,6 @@
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.\" Man page generated from reStructuredText.
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.
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.TH "PLUGINS" "1" "Jan 29, 2019" "2.0" "Quantum Package"
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.TH "PLUGINS" "1" "Feb 04, 2019" "2.0" "Quantum Package"
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.SH NAME
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plugins \- | Quantum Package >
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.
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@ -1,6 +1,6 @@
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.\" Man page generated from reStructuredText.
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.
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.TH "PRINT_E_CONV" "1" "Jan 29, 2019" "2.0" "Quantum Package"
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.TH "PRINT_E_CONV" "1" "Feb 04, 2019" "2.0" "Quantum Package"
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.SH NAME
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print_e_conv \- | Quantum Package >
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.
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@ -1,6 +1,6 @@
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.\" Man page generated from reStructuredText.
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.
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.TH "PRINT_WF" "1" "Jan 29, 2019" "2.0" "Quantum Package"
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.TH "PRINT_WF" "1" "Feb 04, 2019" "2.0" "Quantum Package"
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.SH NAME
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print_wf \- | Quantum Package >
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.
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.\" Man page generated from reStructuredText.
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.
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.TH "PRINTING" "1" "Jan 29, 2019" "2.0" "Quantum Package"
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.TH "PRINTING" "1" "Feb 04, 2019" "2.0" "Quantum Package"
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.SH NAME
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printing \- | Quantum Package >
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.
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@ -1,6 +1,6 @@
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.\" Man page generated from reStructuredText.
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.
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.TH "PT2" "1" "Jan 29, 2019" "2.0" "Quantum Package"
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.TH "PT2" "1" "Feb 04, 2019" "2.0" "Quantum Package"
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.SH NAME
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pt2 \- | Quantum Package >
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.
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@ -1,6 +1,6 @@
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.\" Man page generated from reStructuredText.
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.
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.TH "QP_CONVERT_OUTPUT_TO_EZFIO" "1" "Jan 29, 2019" "2.0" "Quantum Package"
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.TH "QP_CONVERT_OUTPUT_TO_EZFIO" "1" "Feb 04, 2019" "2.0" "Quantum Package"
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.SH NAME
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qp_convert_output_to_ezfio \- | Quantum Package >
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.
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.\" Man page generated from reStructuredText.
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.
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.TH "QP_CREATE_EZFIO_FROM_XYZ" "1" "Jan 29, 2019" "2.0" "Quantum Package"
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.TH "QP_CREATE_EZFIO_FROM_XYZ" "1" "Feb 04, 2019" "2.0" "Quantum Package"
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.SH NAME
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qp_create_ezfio_from_xyz \- | Quantum Package >
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.
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.\" Man page generated from reStructuredText.
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.
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.TH "QP_EDIT" "1" "Jan 29, 2019" "2.0" "Quantum Package"
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.TH "QP_EDIT" "1" "Feb 04, 2019" "2.0" "Quantum Package"
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.SH NAME
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qp_edit \- | Quantum Package >
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.
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@ -1,6 +1,6 @@
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.\" Man page generated from reStructuredText.
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.
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.TH "QP_EXPORT_AS_TGZ" "1" "Jan 29, 2019" "2.0" "Quantum Package"
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.TH "QP_EXPORT_AS_TGZ" "1" "Feb 04, 2019" "2.0" "Quantum Package"
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.SH NAME
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qp_export_as_tgz \- | Quantum Package >
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.
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@ -1,6 +1,6 @@
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.\" Man page generated from reStructuredText.
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.
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.TH "QP_PLUGINS" "1" "Jan 29, 2019" "2.0" "Quantum Package"
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.TH "QP_PLUGINS" "1" "Feb 04, 2019" "2.0" "Quantum Package"
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.SH NAME
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qp_plugins \- | Quantum Package >
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.
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@ -1,6 +1,6 @@
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.\" Man page generated from reStructuredText.
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.
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.TH "QP_RESET" "1" "Jan 29, 2019" "2.0" "Quantum Package"
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.TH "QP_RESET" "1" "Feb 04, 2019" "2.0" "Quantum Package"
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.SH NAME
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qp_reset \- | Quantum Package >
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.
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.\" Man page generated from reStructuredText.
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.
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.TH "QP_RUN" "1" "Jan 29, 2019" "2.0" "Quantum Package"
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.TH "QP_RUN" "1" "Feb 04, 2019" "2.0" "Quantum Package"
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.SH NAME
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qp_run \- | Quantum Package >
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.
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@ -1,6 +1,6 @@
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.\" Man page generated from reStructuredText.
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.
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.TH "QP_SET_FROZEN_CORE" "1" "Jan 29, 2019" "2.0" "Quantum Package"
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.TH "QP_SET_FROZEN_CORE" "1" "Feb 04, 2019" "2.0" "Quantum Package"
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.SH NAME
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qp_set_frozen_core \- | Quantum Package >
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.
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.\" Man page generated from reStructuredText.
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.
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.TH "QP_SET_MO_CLASS" "1" "Jan 29, 2019" "2.0" "Quantum Package"
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.TH "QP_SET_MO_CLASS" "1" "Feb 04, 2019" "2.0" "Quantum Package"
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.SH NAME
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qp_set_mo_class \- | Quantum Package >
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.
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.\" Man page generated from reStructuredText.
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.
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.TH "QP_STOP" "1" "Jan 29, 2019" "2.0" "Quantum Package"
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.TH "QP_STOP" "1" "Feb 04, 2019" "2.0" "Quantum Package"
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.SH NAME
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qp_stop \- | Quantum Package >
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.
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.\" Man page generated from reStructuredText.
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.
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.TH "QP_UPDATE" "1" "Jan 29, 2019" "2.0" "Quantum Package"
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.TH "QP_UPDATE" "1" "Feb 04, 2019" "2.0" "Quantum Package"
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.SH NAME
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qp_update \- | Quantum Package >
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.
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.\" Man page generated from reStructuredText.
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.
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.TH "QPSH" "1" "Jan 29, 2019" "2.0" "Quantum Package"
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.TH "QPSH" "1" "Feb 04, 2019" "2.0" "Quantum Package"
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.SH NAME
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qpsh \- | Quantum Package >
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.
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.\" Man page generated from reStructuredText.
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.
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.TH "RS_KS_SCF" "1" "Jan 29, 2019" "2.0" "Quantum Package"
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.TH "RS_KS_SCF" "1" "Feb 04, 2019" "2.0" "Quantum Package"
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.SH NAME
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rs_ks_scf \- | Quantum Package >
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.
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.\" Man page generated from reStructuredText.
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.
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.TH "SAVE_NATORB" "1" "Jan 29, 2019" "2.0" "Quantum Package"
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.TH "SAVE_NATORB" "1" "Feb 04, 2019" "2.0" "Quantum Package"
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.SH NAME
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save_natorb \- | Quantum Package >
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.
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.\" Man page generated from reStructuredText.
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.
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.TH "SAVE_ONE_E_DM" "1" "Jan 29, 2019" "2.0" "Quantum Package"
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.TH "SAVE_ONE_E_DM" "1" "Feb 04, 2019" "2.0" "Quantum Package"
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.SH NAME
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save_one_e_dm \- | Quantum Package >
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.
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.\" Man page generated from reStructuredText.
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.
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.TH "SAVE_ORTHO_MOS" "1" "Jan 29, 2019" "2.0" "Quantum Package"
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.TH "SAVE_ORTHO_MOS" "1" "Feb 04, 2019" "2.0" "Quantum Package"
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.SH NAME
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save_ortho_mos \- | Quantum Package >
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.
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.\" Man page generated from reStructuredText.
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.
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.TH "SCF" "1" "Jan 29, 2019" "2.0" "Quantum Package"
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.TH "SCF" "1" "Feb 04, 2019" "2.0" "Quantum Package"
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.SH NAME
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scf \- | Quantum Package >
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.
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.\" Man page generated from reStructuredText.
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.
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.TH "WRITE_INTEGRALS_ERF" "1" "Jan 29, 2019" "2.0" "Quantum Package"
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.TH "WRITE_INTEGRALS_ERF" "1" "Feb 04, 2019" "2.0" "Quantum Package"
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.SH NAME
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write_integrals_erf \- | Quantum Package >
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.
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31
src/dft_one_e/README.rst
Normal file
31
src/dft_one_e/README.rst
Normal file
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dft_one_e
|
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=========
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||||
This module defines the most important providers needed for the |DFT| and |RSDFT| calculations:
|
||||
|
||||
* :c:data:`energy_x` and :c:data:`energy_c` : the *exchange* and *correlation* energy functionals (see :file:`e_xc_general.irp.f`)
|
||||
|
||||
* :c:data:`potential_x_alpha_ao` and :c:data:`potential_x_beta_ao` : the exchange potential for alpha/beta electrons (see :file:`pot_general.irp.f`)
|
||||
|
||||
* :c:data:`potential_c_alpha_ao` and :c:data:`potential_c_beta_ao` : the correlation potential for alpha/beta electrons (see :file:`pot_general.irp.f`)
|
||||
|
||||
|
||||
These providers are then used in the :ref:`ks_scf` and :ref:`rs_ks_scf` programs, together within some |RSDFT| external
|
||||
plugins (see `<https://gitlab.com/eginer/qp_plugins_eginer>`_).
|
||||
|
||||
The flexibility of the functionals is handle by the two following keywords (see :ref:`module_dft_keywords`):
|
||||
|
||||
* :option:`dft_keywords exchange_functional` : defines which *exchange* functionals will be set
|
||||
|
||||
* :option:`dft_keywords correlation_functional` : defines which *correlation* functionals will be set
|
||||
|
||||
|
||||
In the core modules of the |QP|, two functionals are implemented:
|
||||
|
||||
* "LDA" or "short_range_LDA" for, respectively the |LDA| and its short-range version
|
||||
|
||||
* "PBE" or "short_range_PBE" for, respectively the |PBE| and its short-range version
|
||||
|
||||
|
||||
If you have designed your own exchange/correlation functionals (see the documentation of the :ref:`module_new_functionals`),
|
||||
you can use them in all |DFT|-based programs by setting the :option:`dft_keywords exchange_functional` and :option:`dft_keywords correlation_functional` keywords to "my_functional".
|
Loading…
Reference in New Issue
Block a user