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2
INSTALL.rst
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@ -8,7 +8,7 @@ repository <https://github.com/LCPQ/quantum_package>`_.
.. code:: bash .. code:: bash
git clone https://github.com/LCPQ/quantum_package git clone https://github.com/QuantumPackage/qp2
Before anything, go into your :file:`quantum_package` directory and run Before anything, go into your :file:`quantum_package` directory and run

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docs/ref
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@ -4,7 +4,7 @@
* option provider :option:`name_of_module provider` * option provider :option:`name_of_module provider`
* subroutine :c:func:`my_subroutine` * subroutine :c:func:`my_subroutine`
* module :ref:`module` * module :ref:`module`
* provider :c:data:`my_subroutine` * provider :c:data:`my_provider`
* qp_command :ref:`qp_command` * qp_command :ref:`qp_command`
* linux command :command:`qp_command` * linux command :command:`qp_command`
* linux command with option :command:`qp_command -o` * linux command with option :command:`qp_command -o`

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docs/source/programmers_guide/index_providers.rst
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@ -207,6 +207,7 @@ Index of Providers
* :c:data:`element_name` * :c:data:`element_name`
* :c:data:`energy_c` * :c:data:`energy_c`
* :c:data:`energy_c_lda` * :c:data:`energy_c_lda`
* :c:data:`energy_c_new_functional`
* :c:data:`energy_c_pbe` * :c:data:`energy_c_pbe`
* :c:data:`energy_iterations` * :c:data:`energy_iterations`
* :c:data:`energy_sr_c_lda` * :c:data:`energy_sr_c_lda`
@ -215,6 +216,7 @@ Index of Providers
* :c:data:`energy_sr_x_pbe` * :c:data:`energy_sr_x_pbe`
* :c:data:`energy_x` * :c:data:`energy_x`
* :c:data:`energy_x_lda` * :c:data:`energy_x_lda`
* :c:data:`energy_x_new_functional`
* :c:data:`energy_x_pbe` * :c:data:`energy_x_pbe`
* :c:data:`exc_degree_per_selectors` * :c:data:`exc_degree_per_selectors`
* :c:data:`exchange_functional` * :c:data:`exchange_functional`
@ -445,6 +447,9 @@ Index of Providers
* :c:data:`n_states_diag` * :c:data:`n_states_diag`
* :c:data:`n_virt_orb` * :c:data:`n_virt_orb`
* :c:data:`n_virt_orb_allocate` * :c:data:`n_virt_orb_allocate`
* :c:data:`new_correlation_functional`
* :c:data:`new_exchange_functional`
* :c:data:`new_hf_exchange`
* :c:data:`no_ivvv_integrals` * :c:data:`no_ivvv_integrals`
* :c:data:`no_vvv_integrals` * :c:data:`no_vvv_integrals`
* :c:data:`no_vvvv_integrals` * :c:data:`no_vvvv_integrals`
@ -511,6 +516,10 @@ Index of Providers
* :c:data:`potential_c_beta_ao_lda` * :c:data:`potential_c_beta_ao_lda`
* :c:data:`potential_c_beta_ao_pbe` * :c:data:`potential_c_beta_ao_pbe`
* :c:data:`potential_c_beta_mo` * :c:data:`potential_c_beta_mo`
* :c:data:`potential_new_functional_c_alpha_ao`
* :c:data:`potential_new_functional_c_beta_ao`
* :c:data:`potential_new_functional_x_alpha_ao`
* :c:data:`potential_new_functional_x_beta_ao`
* :c:data:`potential_sr_c_alpha_ao_lda` * :c:data:`potential_sr_c_alpha_ao_lda`
* :c:data:`potential_sr_c_alpha_ao_pbe` * :c:data:`potential_sr_c_alpha_ao_pbe`
* :c:data:`potential_sr_c_beta_ao_lda` * :c:data:`potential_sr_c_beta_ao_lda`
@ -831,6 +840,8 @@ Index of Subroutines/Functions
* :c:func:`davidson_diag_hs2` * :c:func:`davidson_diag_hs2`
* :c:func:`davidson_pull_results` * :c:func:`davidson_pull_results`
* :c:func:`davidson_push_results` * :c:func:`davidson_push_results`
* :c:func:`davidson_push_results_async_recv`
* :c:func:`davidson_push_results_async_send`
* :c:func:`davidson_run_slave` * :c:func:`davidson_run_slave`
* :c:func:`davidson_slave_inproc` * :c:func:`davidson_slave_inproc`
* :c:func:`davidson_slave_tcp` * :c:func:`davidson_slave_tcp`
@ -1213,6 +1224,8 @@ Index of Subroutines/Functions
* :c:func:`push_integrals` * :c:func:`push_integrals`
* :c:func:`push_pt2` * :c:func:`push_pt2`
* :c:func:`push_pt2_results` * :c:func:`push_pt2_results`
* :c:func:`push_pt2_results_async_recv`
* :c:func:`push_pt2_results_async_send`
* :c:func:`push_selection_results` * :c:func:`push_selection_results`
* :c:func:`qp_stop` * :c:func:`qp_stop`
* :c:func:`qrpa` * :c:func:`qrpa`
@ -1341,6 +1354,8 @@ Index of Subroutines/Functions
* :c:func:`write_time` * :c:func:`write_time`
* :c:func:`zmq_abort` * :c:func:`zmq_abort`
* :c:func:`zmq_delete_task` * :c:func:`zmq_delete_task`
* :c:func:`zmq_delete_task_async_recv`
* :c:func:`zmq_delete_task_async_send`
* :c:func:`zmq_delete_tasks` * :c:func:`zmq_delete_tasks`
* :c:func:`zmq_delete_tasks_async_recv` * :c:func:`zmq_delete_tasks_async_recv`
* :c:func:`zmq_delete_tasks_async_send` * :c:func:`zmq_delete_tasks_async_send`

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docs/source/programmers_guide/new_ks.rst
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@ -1,5 +1,7 @@
================================== ============================================
Developping new functionals for KS Developping new functionals for KS or RS-DFT
================================== ============================================
The |QP| contains all the basic quantities to run |DFT| or |RS-DFT| calculations:
* Handling

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docs/source/users_guide/quickstart.rst
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@ -18,9 +18,10 @@ Hands on
.. important:: .. important::
Before using the |qp|, it is required to source the file Before using the |qp|, it is required to load the environment variables
:file:`quantum_package.rc` if it has not been done already in the relatives to the |QP| or to be in the |qpsh| mode.
current shell. Here we'll do it within the |qpsh| shell: please run ${QP_ROOT}/bin/qpsh
in the current shell.
Create the EZFIO database Create the EZFIO database
------------------------- -------------------------

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.\" Man page generated from reStructuredText. .\" Man page generated from reStructuredText.
. .
.TH "CIS" "1" "Jan 29, 2019" "2.0" "Quantum Package" .TH "CIS" "1" "Feb 04, 2019" "2.0" "Quantum Package"
.SH NAME .SH NAME
cis \- | Quantum Package > cis \- | Quantum Package >
. .

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.\" Man page generated from reStructuredText. .\" Man page generated from reStructuredText.
. .
.TH "CISD" "1" "Jan 29, 2019" "2.0" "Quantum Package" .TH "CISD" "1" "Feb 04, 2019" "2.0" "Quantum Package"
.SH NAME .SH NAME
cisd \- | Quantum Package > cisd \- | Quantum Package >
. .

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man/configure.1
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.\" Man page generated from reStructuredText. .\" Man page generated from reStructuredText.
. .
.TH "CONFIGURE" "1" "Jan 29, 2019" "2.0" "Quantum Package" .TH "CONFIGURE" "1" "Feb 04, 2019" "2.0" "Quantum Package"
.SH NAME .SH NAME
configure \- | Quantum Package > configure \- | Quantum Package >
. .

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man/diagonalize_h.1
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.\" Man page generated from reStructuredText. .\" Man page generated from reStructuredText.
. .
.TH "DIAGONALIZE_H" "1" "Jan 29, 2019" "2.0" "Quantum Package" .TH "DIAGONALIZE_H" "1" "Feb 04, 2019" "2.0" "Quantum Package"
.SH NAME .SH NAME
diagonalize_h \- | Quantum Package > diagonalize_h \- | Quantum Package >
. .

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man/excited_states.1
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.\" Man page generated from reStructuredText. .\" Man page generated from reStructuredText.
. .
.TH "EXCITED_STATES" "1" "Jan 29, 2019" "2.0" "Quantum Package" .TH "EXCITED_STATES" "1" "Feb 04, 2019" "2.0" "Quantum Package"
.SH NAME .SH NAME
excited_states \- | Quantum Package > excited_states \- | Quantum Package >
. .

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man/fci.1
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.\" Man page generated from reStructuredText. .\" Man page generated from reStructuredText.
. .
.TH "FCI" "1" "Jan 29, 2019" "2.0" "Quantum Package" .TH "FCI" "1" "Feb 04, 2019" "2.0" "Quantum Package"
.SH NAME .SH NAME
fci \- | Quantum Package > fci \- | Quantum Package >
. .

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man/fcidump.1
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.\" Man page generated from reStructuredText. .\" Man page generated from reStructuredText.
. .
.TH "FCIDUMP" "1" "Jan 29, 2019" "2.0" "Quantum Package" .TH "FCIDUMP" "1" "Feb 04, 2019" "2.0" "Quantum Package"
.SH NAME .SH NAME
fcidump \- | Quantum Package > fcidump \- | Quantum Package >
. .

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.\" Man page generated from reStructuredText. .\" Man page generated from reStructuredText.
. .
.TH "FOUR_IDX_TRANSFORM" "1" "Jan 29, 2019" "2.0" "Quantum Package" .TH "FOUR_IDX_TRANSFORM" "1" "Feb 04, 2019" "2.0" "Quantum Package"
.SH NAME .SH NAME
four_idx_transform \- | Quantum Package > four_idx_transform \- | Quantum Package >
. .

2
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.\" Man page generated from reStructuredText. .\" Man page generated from reStructuredText.
. .
.TH "INTERFACES" "1" "Jan 29, 2019" "2.0" "Quantum Package" .TH "INTERFACES" "1" "Feb 04, 2019" "2.0" "Quantum Package"
.SH NAME .SH NAME
interfaces \- | Quantum Package > interfaces \- | Quantum Package >
. .

2
man/ks_scf.1
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.\" Man page generated from reStructuredText. .\" Man page generated from reStructuredText.
. .
.TH "KS_SCF" "1" "Jan 29, 2019" "2.0" "Quantum Package" .TH "KS_SCF" "1" "Feb 04, 2019" "2.0" "Quantum Package"
.SH NAME .SH NAME
ks_scf \- | Quantum Package > ks_scf \- | Quantum Package >
. .

2
man/molden.1
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.\" Man page generated from reStructuredText. .\" Man page generated from reStructuredText.
. .
.TH "MOLDEN" "1" "Jan 29, 2019" "2.0" "Quantum Package" .TH "MOLDEN" "1" "Feb 04, 2019" "2.0" "Quantum Package"
.SH NAME .SH NAME
molden \- | Quantum Package > molden \- | Quantum Package >
. .

2
man/natural_orbitals.1
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.\" Man page generated from reStructuredText. .\" Man page generated from reStructuredText.
. .
.TH "NATURAL_ORBITALS" "1" "Jan 29, 2019" "2.0" "Quantum Package" .TH "NATURAL_ORBITALS" "1" "Feb 04, 2019" "2.0" "Quantum Package"
.SH NAME .SH NAME
natural_orbitals \- | Quantum Package > natural_orbitals \- | Quantum Package >
. .

2
man/plugins.1
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.\" Man page generated from reStructuredText. .\" Man page generated from reStructuredText.
. .
.TH "PLUGINS" "1" "Jan 29, 2019" "2.0" "Quantum Package" .TH "PLUGINS" "1" "Feb 04, 2019" "2.0" "Quantum Package"
.SH NAME .SH NAME
plugins \- | Quantum Package > plugins \- | Quantum Package >
. .

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man/print_e_conv.1
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.\" Man page generated from reStructuredText. .\" Man page generated from reStructuredText.
. .
.TH "PRINT_E_CONV" "1" "Jan 29, 2019" "2.0" "Quantum Package" .TH "PRINT_E_CONV" "1" "Feb 04, 2019" "2.0" "Quantum Package"
.SH NAME .SH NAME
print_e_conv \- | Quantum Package > print_e_conv \- | Quantum Package >
. .

2
man/print_wf.1
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.\" Man page generated from reStructuredText. .\" Man page generated from reStructuredText.
. .
.TH "PRINT_WF" "1" "Jan 29, 2019" "2.0" "Quantum Package" .TH "PRINT_WF" "1" "Feb 04, 2019" "2.0" "Quantum Package"
.SH NAME .SH NAME
print_wf \- | Quantum Package > print_wf \- | Quantum Package >
. .

2
man/printing.1
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.\" Man page generated from reStructuredText. .\" Man page generated from reStructuredText.
. .
.TH "PRINTING" "1" "Jan 29, 2019" "2.0" "Quantum Package" .TH "PRINTING" "1" "Feb 04, 2019" "2.0" "Quantum Package"
.SH NAME .SH NAME
printing \- | Quantum Package > printing \- | Quantum Package >
. .

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man/pt2.1
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.\" Man page generated from reStructuredText. .\" Man page generated from reStructuredText.
. .
.TH "PT2" "1" "Jan 29, 2019" "2.0" "Quantum Package" .TH "PT2" "1" "Feb 04, 2019" "2.0" "Quantum Package"
.SH NAME .SH NAME
pt2 \- | Quantum Package > pt2 \- | Quantum Package >
. .

2
man/qp_convert_output_to_ezfio.1
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.\" Man page generated from reStructuredText. .\" Man page generated from reStructuredText.
. .
.TH "QP_CONVERT_OUTPUT_TO_EZFIO" "1" "Jan 29, 2019" "2.0" "Quantum Package" .TH "QP_CONVERT_OUTPUT_TO_EZFIO" "1" "Feb 04, 2019" "2.0" "Quantum Package"
.SH NAME .SH NAME
qp_convert_output_to_ezfio \- | Quantum Package > qp_convert_output_to_ezfio \- | Quantum Package >
. .

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man/qp_create_ezfio_from_xyz.1
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.\" Man page generated from reStructuredText. .\" Man page generated from reStructuredText.
. .
.TH "QP_CREATE_EZFIO_FROM_XYZ" "1" "Jan 29, 2019" "2.0" "Quantum Package" .TH "QP_CREATE_EZFIO_FROM_XYZ" "1" "Feb 04, 2019" "2.0" "Quantum Package"
.SH NAME .SH NAME
qp_create_ezfio_from_xyz \- | Quantum Package > qp_create_ezfio_from_xyz \- | Quantum Package >
. .

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.\" Man page generated from reStructuredText. .\" Man page generated from reStructuredText.
. .
.TH "QP_EDIT" "1" "Jan 29, 2019" "2.0" "Quantum Package" .TH "QP_EDIT" "1" "Feb 04, 2019" "2.0" "Quantum Package"
.SH NAME .SH NAME
qp_edit \- | Quantum Package > qp_edit \- | Quantum Package >
. .

2
man/qp_export_as_tgz.1
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.\" Man page generated from reStructuredText. .\" Man page generated from reStructuredText.
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.TH "QP_EXPORT_AS_TGZ" "1" "Jan 29, 2019" "2.0" "Quantum Package" .TH "QP_EXPORT_AS_TGZ" "1" "Feb 04, 2019" "2.0" "Quantum Package"
.SH NAME .SH NAME
qp_export_as_tgz \- | Quantum Package > qp_export_as_tgz \- | Quantum Package >
. .

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man/qp_plugins.1
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.\" Man page generated from reStructuredText. .\" Man page generated from reStructuredText.
. .
.TH "QP_PLUGINS" "1" "Jan 29, 2019" "2.0" "Quantum Package" .TH "QP_PLUGINS" "1" "Feb 04, 2019" "2.0" "Quantum Package"
.SH NAME .SH NAME
qp_plugins \- | Quantum Package > qp_plugins \- | Quantum Package >
. .

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.\" Man page generated from reStructuredText. .\" Man page generated from reStructuredText.
. .
.TH "QP_RESET" "1" "Jan 29, 2019" "2.0" "Quantum Package" .TH "QP_RESET" "1" "Feb 04, 2019" "2.0" "Quantum Package"
.SH NAME .SH NAME
qp_reset \- | Quantum Package > qp_reset \- | Quantum Package >
. .

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.\" Man page generated from reStructuredText. .\" Man page generated from reStructuredText.
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.TH "QP_RUN" "1" "Jan 29, 2019" "2.0" "Quantum Package" .TH "QP_RUN" "1" "Feb 04, 2019" "2.0" "Quantum Package"
.SH NAME .SH NAME
qp_run \- | Quantum Package > qp_run \- | Quantum Package >
. .

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.\" Man page generated from reStructuredText. .\" Man page generated from reStructuredText.
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.TH "QP_SET_FROZEN_CORE" "1" "Jan 29, 2019" "2.0" "Quantum Package" .TH "QP_SET_FROZEN_CORE" "1" "Feb 04, 2019" "2.0" "Quantum Package"
.SH NAME .SH NAME
qp_set_frozen_core \- | Quantum Package > qp_set_frozen_core \- | Quantum Package >
. .

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man/qp_set_mo_class.1
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.\" Man page generated from reStructuredText. .\" Man page generated from reStructuredText.
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.TH "QP_SET_MO_CLASS" "1" "Jan 29, 2019" "2.0" "Quantum Package" .TH "QP_SET_MO_CLASS" "1" "Feb 04, 2019" "2.0" "Quantum Package"
.SH NAME .SH NAME
qp_set_mo_class \- | Quantum Package > qp_set_mo_class \- | Quantum Package >
. .

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.\" Man page generated from reStructuredText. .\" Man page generated from reStructuredText.
. .
.TH "QP_STOP" "1" "Jan 29, 2019" "2.0" "Quantum Package" .TH "QP_STOP" "1" "Feb 04, 2019" "2.0" "Quantum Package"
.SH NAME .SH NAME
qp_stop \- | Quantum Package > qp_stop \- | Quantum Package >
. .

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.\" Man page generated from reStructuredText. .\" Man page generated from reStructuredText.
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.TH "QP_UPDATE" "1" "Jan 29, 2019" "2.0" "Quantum Package" .TH "QP_UPDATE" "1" "Feb 04, 2019" "2.0" "Quantum Package"
.SH NAME .SH NAME
qp_update \- | Quantum Package > qp_update \- | Quantum Package >
. .

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.\" Man page generated from reStructuredText. .\" Man page generated from reStructuredText.
. .
.TH "QPSH" "1" "Jan 29, 2019" "2.0" "Quantum Package" .TH "QPSH" "1" "Feb 04, 2019" "2.0" "Quantum Package"
.SH NAME .SH NAME
qpsh \- | Quantum Package > qpsh \- | Quantum Package >
. .

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.\" Man page generated from reStructuredText. .\" Man page generated from reStructuredText.
. .
.TH "RS_KS_SCF" "1" "Jan 29, 2019" "2.0" "Quantum Package" .TH "RS_KS_SCF" "1" "Feb 04, 2019" "2.0" "Quantum Package"
.SH NAME .SH NAME
rs_ks_scf \- | Quantum Package > rs_ks_scf \- | Quantum Package >
. .

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.\" Man page generated from reStructuredText. .\" Man page generated from reStructuredText.
. .
.TH "SAVE_NATORB" "1" "Jan 29, 2019" "2.0" "Quantum Package" .TH "SAVE_NATORB" "1" "Feb 04, 2019" "2.0" "Quantum Package"
.SH NAME .SH NAME
save_natorb \- | Quantum Package > save_natorb \- | Quantum Package >
. .

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.\" Man page generated from reStructuredText. .\" Man page generated from reStructuredText.
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.TH "SAVE_ONE_E_DM" "1" "Jan 29, 2019" "2.0" "Quantum Package" .TH "SAVE_ONE_E_DM" "1" "Feb 04, 2019" "2.0" "Quantum Package"
.SH NAME .SH NAME
save_one_e_dm \- | Quantum Package > save_one_e_dm \- | Quantum Package >
. .

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.\" Man page generated from reStructuredText. .\" Man page generated from reStructuredText.
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.TH "SAVE_ORTHO_MOS" "1" "Jan 29, 2019" "2.0" "Quantum Package" .TH "SAVE_ORTHO_MOS" "1" "Feb 04, 2019" "2.0" "Quantum Package"
.SH NAME .SH NAME
save_ortho_mos \- | Quantum Package > save_ortho_mos \- | Quantum Package >
. .

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.\" Man page generated from reStructuredText. .\" Man page generated from reStructuredText.
. .
.TH "SCF" "1" "Jan 29, 2019" "2.0" "Quantum Package" .TH "SCF" "1" "Feb 04, 2019" "2.0" "Quantum Package"
.SH NAME .SH NAME
scf \- | Quantum Package > scf \- | Quantum Package >
. .

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man/write_integrals_erf.1
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.\" Man page generated from reStructuredText. .\" Man page generated from reStructuredText.
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.TH "WRITE_INTEGRALS_ERF" "1" "Jan 29, 2019" "2.0" "Quantum Package" .TH "WRITE_INTEGRALS_ERF" "1" "Feb 04, 2019" "2.0" "Quantum Package"
.SH NAME .SH NAME
write_integrals_erf \- | Quantum Package > write_integrals_erf \- | Quantum Package >
. .

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src/dft_one_e/README.rst Normal file
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dft_one_e
=========
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".