mirror of
https://github.com/LCPQ/quantum_package
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TODO
This commit is contained in:
commit
42b287aa2a
51
INSTALL.rst
51
INSTALL.rst
@ -25,9 +25,8 @@ sets all the environment variables required for the normal operation of the
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Running this script will also tell you which external dependencies are missing
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Running this script will also tell you which external dependencies are missing
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and need to be installed.
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and need to be installed.
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Then, source the :file:`quantum_package.rc` file in your current shell before
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When all dependencies have been installed, ( the :command:`configure` will tell you)
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installing the dependencies.
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source the :file:`quantum_package.rc` in order to load all environment variables and compile the |QP|.
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Requirements
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Requirements
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@ -71,6 +70,52 @@ architecture. Modify it if needed, and run :command:`configure` with
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Help for installing external dependencies
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Help for installing external dependencies
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=========================================
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=========================================
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Using the :command:`configure` executable
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-----------------------------------------
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The :command:`configure` executable can help you in installing the minimal dependencies you will need to compile the |QP|.
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The command is to be used as follows:
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.. code:: bash
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./configure --install <package>
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The following packages are supported by the :command:`configure` installer:
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* ninja
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* irpf90
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* zeromq
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* f77zmq ( :math:`\approx` 3 minutes)
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* ocaml
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* ezfio
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* emsl
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* docopt
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* resultsFile
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* bats
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Example:
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.. code:: bash
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./configure -i ezfio
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.. note::
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When installing the ocaml package, you will be asked the location of where it should be installed.
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A safe option is to enter the path proposed by the |QP|:
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QP>> Please install it here: /your_quantum_package_directory/bin
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So just enter the proposition of the |QP| and press enter.
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If the :command:`configure` executable fails to install a specific dependency
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-----------------------------------------------------------------------------
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If the :command:`configure` executable does not succeed to install a specific dependency,
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there are some proposition of how to download and install the minimal dependencies to compile and use the |QP|
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Before doing anything below, try to install the packages with your package manager
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Before doing anything below, try to install the packages with your package manager
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(:command:`apt`, :command:`yum`, etc)
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(:command:`apt`, :command:`yum`, etc)
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36
REPLACE
36
REPLACE
@ -144,3 +144,39 @@ qp_name ao_bi_elec_integral_beta -r ao_two_e_integral_beta
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qp_name ao_bi_elec_integral_alpha -r ao_two_e_integral_alpha
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qp_name ao_bi_elec_integral_alpha -r ao_two_e_integral_alpha
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qp_name ao_bi_elec_integral_alpha_tmp -r ao_two_e_integral_alpha_tmp
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qp_name ao_bi_elec_integral_alpha_tmp -r ao_two_e_integral_alpha_tmp
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qp_name ao_bi_elec_integral_beta_tmp -r ao_two_e_integral_beta_tmp
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qp_name ao_bi_elec_integral_beta_tmp -r ao_two_e_integral_beta_tmp
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qp_name data_one_body_alpha_dm_mo -r data_one_body_dm_alpha_mo
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qp_name data_one_body_beta_dm_mo -r data_one_body_dm_beta_mo
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qp_name one_body_dm_alpha_ao_for_dft -r one_e_dm_alpha_ao_for_dft
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qp_name one_body_dm_alpha_at_r -r one_e_dm_alpha_at_r
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qp_name one_body_dm_ao_alpha -r one_e_dm_ao_alpha
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qp_name one_body_dm_ao_beta -r one_e_dm_ao_beta
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qp_name one_body_dm_average_mo_for_dft -r one_e_dm_average_mo_for_dft
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qp_name one_body_dm_beta_ao_for_dft -r one_e_dm_beta_ao_for_dft
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qp_name one_body_dm_beta_at_r -r one_e_dm_beta_at_r
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qp_name one_body_dm_dagger_mo_spin_index -r one_e_dm_dagger_mo_spin_index
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qp_name one_body_dm_mo -r one_e_dm_mo
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qp_name one_body_dm_mo_alpha -r one_e_dm_mo_alpha
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qp_name one_body_dm_mo_alpha_average -r one_e_dm_mo_alpha_average
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qp_name one_body_dm_mo_alpha_for_dft -r one_e_dm_mo_alpha_for_dft
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qp_name one_body_dm_mo_beta -r one_e_dm_mo_beta
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qp_name one_body_dm_mo_beta_average -r one_e_dm_mo_beta_average
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qp_name one_body_dm_mo_beta_for_dft -r one_e_dm_mo_beta_for_dft
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qp_name one_body_dm_mo_diff -r one_e_dm_mo_diff
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qp_name one_body_dm_mo_for_dft -r one_e_dm_mo_for_dft
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qp_name one_body_dm_mo_spin_index -r one_e_dm_mo_spin_index
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qp_name one_body_grad_2_dm_alpha_at_r -r one_e_grad_2_dm_alpha_at_r
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qp_name one_body_grad_2_dm_beta_at_r -r one_e_grad_2_dm_beta_at_r
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qp_name one_body_spin_density_ao -r one_e_spin_density_ao
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qp_name one_body_spin_density_mo -r one_e_spin_density_mo
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qp_name one_electron_energy -r one_e_energy
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qp_name one_dm_alpha_in_r -r one_e_dm_alpha_in_r
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qp_name one_dm_and_grad_alpha_in_r -r one_e_dm_and_grad_alpha_in_r
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qp_name one_dm_and_grad_beta_in_r -r one_e_dm_and_grad_beta_in_r
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qp_name one_dm_beta_in_r -r one_e_dm_beta_in_r
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qp_name ezfio_set_aux_quantities_data_one_body_alpha_dm_mo -r ezfio_set_aux_quantities_data_one_e_alpha_dm_mo
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qp_name ezfio_set_aux_quantities_data_one_body_beta_dm_mo -r ezfio_set_aux_quantities_data_one_e_beta_dm_mo
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qp_name data_one_body_dm_alpha_mo -r data_one_e_dm_alpha_mo
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qp_name data_one_body_dm_beta_mo -r data_one_e_dm_beta_mo
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qp_name save_one_body_dm -r save_one_e_dm
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qp_name ezfio_set_aux_quantities_data_one_e_alpha_dm_mo -r ezfio_set_aux_quantities_data_one_e_dm_alpha_mo
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qp_name ezfio_set_aux_quantities_data_one_e_beta_dm_mo -r ezfio_set_aux_quantities_data_one_e_dm_beta_mo
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1
TODO
1
TODO
@ -2,6 +2,7 @@
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* reconnaitre les executables en vert en mode qpsh
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* reconnaitre les executables en vert en mode qpsh
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* qp set_file ls: cannot access '*/': No such file or directory
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* qp set_file ls: cannot access '*/': No such file or directory
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Problem with EMSL
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* Mettre le fichier LIB
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* Mettre le fichier LIB
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2
configure
vendored
2
configure
vendored
@ -3,7 +3,7 @@
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# Quantum Package configuration script
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# Quantum Package configuration script
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#
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#
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export QP_ROOT="$( cd "$(dirname "$0")" ; pwd -P )"
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export QP_ROOT="$( cd "$(dirname "$0")" ; pwd --physical )"
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echo "QP_ROOT="$QP_ROOT
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echo "QP_ROOT="$QP_ROOT
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@ -26,6 +26,7 @@
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users_guide/excited_states
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users_guide/excited_states
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users_guide/natural_orbitals
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users_guide/natural_orbitals
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users_guide/plugins
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users_guide/plugins
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users_guide/qp_plugins
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users_guide/index
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users_guide/index
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@ -38,6 +39,7 @@
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programmers_guide/programming
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programmers_guide/programming
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programmers_guide/ezfio
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programmers_guide/ezfio
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programmers_guide/index
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programmers_guide/index
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programmers_guide/plugins
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.. toctree::
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.. toctree::
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@ -105,13 +105,25 @@ The determinants in |SetDI| will be characterized as **internal**.
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Of course, such a procedure can be applied on any state and therefore can allow to treat both ground and excited states.
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Of course, such a procedure can be applied on any state and therefore can allow to treat both ground and excited states.
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Approximations to accelerate the selection
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Stochastic approximations for the selection and the computation of |EPT|
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------------------------------------------
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------------------------------------------------------------------------
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The simple algorithm would be too slow to make calculations possible. Instead,
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The simple algorithm would be too slow to make calculations possible. Instead,
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we use the 3-class |CIPSI| approximation to accelerate the selection,
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the |QP| uses a stochastic algorithm :cite:`Garniron_2017.2` in order to compute
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:cite:`Evangelisti_1983` where instead of generating all possible |kalpha|,
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efficiently the |EPT| and to select on-the-fly the best Slater determinants.
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we only generate a subset which are likely to be selected.
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In such a way, the selection step introduces no extra cost with respect to the |EPT| calculation and the |EPT|
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itself is unbiased but associated with a statistical error bar rapidly converging.
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Deterministic approximations for the selection
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----------------------------------------------
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The following description was used in a previous version of the |CIPSI| algorithm
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which was less efficient. Nonetheless, it introduces the notions of **generator** and **selector** determinants
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which are much more general than the |CIPSI| algorithm that targets the |FCI| and can be used to realize virtually
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**any kind of CI in a selected way**.
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We define **generator** determinants, as determinants of the internal space
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We define **generator** determinants, as determinants of the internal space
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from which the |kalpha| are generated.
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from which the |kalpha| are generated.
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@ -124,6 +136,11 @@ The default is to use :option:`determinants threshold_generators` = 0.99 for
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the generators, and :option:`determinants threshold_selectors` = 0.999 for the
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the generators, and :option:`determinants threshold_selectors` = 0.999 for the
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selectors.
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selectors.
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This is nothing but the 3-class |CIPSI| approximation to accelerate the selection,
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:cite:`Evangelisti_1983` where instead of generating all possible |kalpha|,
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we only generate a subset which are likely to be selected.
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The computation of |EPT| using a truncated wave function is biased,
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The computation of |EPT| using a truncated wave function is biased,
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so if an accurate estimate of the |FCI| energy is desired, it is preferable
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so if an accurate estimate of the |FCI| energy is desired, it is preferable
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to recompute |EPT| with the hybrid deterministic/stochastic algorithm
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to recompute |EPT| with the hybrid deterministic/stochastic algorithm
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@ -147,7 +164,7 @@ a selected |CAS-SD|. And if one add the rule to prevent for doing double
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excitations with two holes and two particles outside of the active space, one
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excitations with two holes and two particles outside of the active space, one
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obtains a selected |DDCI| method.
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obtains a selected |DDCI| method.
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All such things can be done very easily when programming the the |qp|.
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All such things can be done very easily when programming the |qp|.
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-----------------------------------
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-----------------------------------
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@ -18,7 +18,7 @@ on the density in order to speed up convergence.
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The main providers of that module are:
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The main providers of that module are:
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* `data_one_body_alpha_dm_mo` and `data_one_body_beta_dm_mo` which are the
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* `data_one_e_dm_alpha_mo` and `data_one_e_dm_beta_mo` which are the
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one-body alpha and beta densities which are necessary read from the EZFIO
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one-body alpha and beta densities which are necessary read from the EZFIO
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folder.
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folder.
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@ -41,12 +41,12 @@ EZFIO parameters
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Projected energy computed with the wave function
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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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.. option:: data_one_e_dm_alpha_mo
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Alpha one body density matrix on the MO basis computed with the wave function
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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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.. option:: data_one_e_dm_beta_mo
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Beta one body density matrix on the MO basis computed with the wave function
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Beta one body density matrix on the |MO| basis computed with the wave function
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@ -755,6 +755,20 @@ Subroutines / functions
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.. c:function:: remove_duplicates_in_selection_buffer
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.. code:: text
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|
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subroutine remove_duplicates_in_selection_buffer(b)
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File: :file:`selection_buffer.irp.f`
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|
||||||
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|
||||||
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|
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|
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|
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.. c:function:: run_cipsi
|
.. c:function:: run_cipsi
|
||||||
|
|
||||||
.. code:: text
|
.. code:: text
|
||||||
|
@ -449,7 +449,7 @@ Subroutines / functions
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|||||||
|
|
||||||
subroutine H_S2_u_0_nstates_openmp_work_1(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
|
subroutine H_S2_u_0_nstates_openmp_work_1(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
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||||||
|
|
||||||
File: :file:`u0_h_u0.irp.f_template_468`
|
File: :file:`u0_h_u0.irp.f_template_477`
|
||||||
|
|
||||||
Computes :math:`v_t = H|u_t angle` and :math:`s_t = S^2 |u_t angle`
|
Computes :math:`v_t = H|u_t angle` and :math:`s_t = S^2 |u_t angle`
|
||||||
|
|
||||||
@ -465,7 +465,7 @@ Subroutines / functions
|
|||||||
|
|
||||||
subroutine H_S2_u_0_nstates_openmp_work_2(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
|
subroutine H_S2_u_0_nstates_openmp_work_2(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||||
|
|
||||||
File: :file:`u0_h_u0.irp.f_template_468`
|
File: :file:`u0_h_u0.irp.f_template_477`
|
||||||
|
|
||||||
Computes :math:`v_t = H|u_t angle` and :math:`s_t = S^2 |u_t angle`
|
Computes :math:`v_t = H|u_t angle` and :math:`s_t = S^2 |u_t angle`
|
||||||
|
|
||||||
@ -481,7 +481,7 @@ Subroutines / functions
|
|||||||
|
|
||||||
subroutine H_S2_u_0_nstates_openmp_work_3(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
|
subroutine H_S2_u_0_nstates_openmp_work_3(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||||
|
|
||||||
File: :file:`u0_h_u0.irp.f_template_468`
|
File: :file:`u0_h_u0.irp.f_template_477`
|
||||||
|
|
||||||
Computes :math:`v_t = H|u_t angle` and :math:`s_t = S^2 |u_t angle`
|
Computes :math:`v_t = H|u_t angle` and :math:`s_t = S^2 |u_t angle`
|
||||||
|
|
||||||
@ -497,7 +497,7 @@ Subroutines / functions
|
|||||||
|
|
||||||
subroutine H_S2_u_0_nstates_openmp_work_4(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
|
subroutine H_S2_u_0_nstates_openmp_work_4(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||||
|
|
||||||
File: :file:`u0_h_u0.irp.f_template_468`
|
File: :file:`u0_h_u0.irp.f_template_477`
|
||||||
|
|
||||||
Computes :math:`v_t = H|u_t angle` and :math:`s_t = S^2 |u_t angle`
|
Computes :math:`v_t = H|u_t angle` and :math:`s_t = S^2 |u_t angle`
|
||||||
|
|
||||||
@ -513,7 +513,7 @@ Subroutines / functions
|
|||||||
|
|
||||||
subroutine H_S2_u_0_nstates_openmp_work_N_int(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
|
subroutine H_S2_u_0_nstates_openmp_work_N_int(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||||
|
|
||||||
File: :file:`u0_h_u0.irp.f_template_468`
|
File: :file:`u0_h_u0.irp.f_template_477`
|
||||||
|
|
||||||
Computes :math:`v_t = H|u_t angle` and :math:`s_t = S^2 |u_t angle`
|
Computes :math:`v_t = H|u_t angle` and :math:`s_t = S^2 |u_t angle`
|
||||||
|
|
||||||
|
@ -93,6 +93,20 @@ Providers
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: one_body_dm_mo_alpha_one_det
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
double precision, allocatable :: one_body_dm_mo_alpha_one_det (mo_num,mo_num,N_states)
|
||||||
|
double precision, allocatable :: one_body_dm_mo_beta_one_det (mo_num,mo_num,N_states)
|
||||||
|
|
||||||
|
File: :file:`density_for_dft.irp.f`
|
||||||
|
|
||||||
|
One body density matrix on the |MO| basis for a single determinant
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:var:: one_body_dm_mo_beta_for_dft
|
.. c:var:: one_body_dm_mo_beta_for_dft
|
||||||
|
|
||||||
.. code:: text
|
.. code:: text
|
||||||
@ -106,6 +120,20 @@ Providers
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: one_body_dm_mo_beta_one_det
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
double precision, allocatable :: one_body_dm_mo_alpha_one_det (mo_num,mo_num,N_states)
|
||||||
|
double precision, allocatable :: one_body_dm_mo_beta_one_det (mo_num,mo_num,N_states)
|
||||||
|
|
||||||
|
File: :file:`density_for_dft.irp.f`
|
||||||
|
|
||||||
|
One body density matrix on the |MO| basis for a single determinant
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:var:: one_body_dm_mo_for_dft
|
.. c:var:: one_body_dm_mo_for_dft
|
||||||
|
|
||||||
.. code:: text
|
.. code:: text
|
||||||
@ -117,3 +145,83 @@ Providers
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: one_e_dm_alpha_ao_for_dft
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
double precision, allocatable :: one_e_dm_alpha_ao_for_dft (ao_num,ao_num,N_states)
|
||||||
|
double precision, allocatable :: one_e_dm_beta_ao_for_dft (ao_num,ao_num,N_states)
|
||||||
|
|
||||||
|
File: :file:`density_for_dft.irp.f`
|
||||||
|
|
||||||
|
one body density matrix on the AO basis based on one_e_dm_mo_alpha_for_dft
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: one_e_dm_average_mo_for_dft
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
double precision, allocatable :: one_e_dm_average_mo_for_dft (mo_num,mo_num)
|
||||||
|
|
||||||
|
File: :file:`density_for_dft.irp.f`
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: one_e_dm_beta_ao_for_dft
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
double precision, allocatable :: one_e_dm_alpha_ao_for_dft (ao_num,ao_num,N_states)
|
||||||
|
double precision, allocatable :: one_e_dm_beta_ao_for_dft (ao_num,ao_num,N_states)
|
||||||
|
|
||||||
|
File: :file:`density_for_dft.irp.f`
|
||||||
|
|
||||||
|
one body density matrix on the AO basis based on one_e_dm_mo_alpha_for_dft
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: one_e_dm_mo_alpha_for_dft
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
double precision, allocatable :: one_e_dm_mo_alpha_for_dft (mo_num,mo_num,N_states)
|
||||||
|
|
||||||
|
File: :file:`density_for_dft.irp.f`
|
||||||
|
|
||||||
|
density matrix for alpha electrons in the MO basis used for all DFT calculations based on the density
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: one_e_dm_mo_beta_for_dft
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
double precision, allocatable :: one_e_dm_mo_beta_for_dft (mo_num,mo_num,N_states)
|
||||||
|
|
||||||
|
File: :file:`density_for_dft.irp.f`
|
||||||
|
|
||||||
|
density matrix for beta electrons in the MO basis used for all DFT calculations based on the density
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: one_e_dm_mo_for_dft
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
double precision, allocatable :: one_e_dm_mo_for_dft (mo_num,mo_num,N_states)
|
||||||
|
|
||||||
|
File: :file:`density_for_dft.irp.f`
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
@ -451,7 +451,7 @@ Providers
|
|||||||
integer(bit_kind), allocatable :: psi_det_alpha_unique (N_int,psi_det_size)
|
integer(bit_kind), allocatable :: psi_det_alpha_unique (N_int,psi_det_size)
|
||||||
integer :: n_det_alpha_unique
|
integer :: n_det_alpha_unique
|
||||||
|
|
||||||
File: :file:`spindeterminants.irp.f_template_141`
|
File: :file:`spindeterminants.irp.f_template_143`
|
||||||
|
|
||||||
Unique :math:`\alpha` determinants
|
Unique :math:`\alpha` determinants
|
||||||
|
|
||||||
@ -465,7 +465,7 @@ Providers
|
|||||||
integer(bit_kind), allocatable :: psi_det_beta_unique (N_int,psi_det_size)
|
integer(bit_kind), allocatable :: psi_det_beta_unique (N_int,psi_det_size)
|
||||||
integer :: n_det_beta_unique
|
integer :: n_det_beta_unique
|
||||||
|
|
||||||
File: :file:`spindeterminants.irp.f_template_141`
|
File: :file:`spindeterminants.irp.f_template_143`
|
||||||
|
|
||||||
Unique :math:`\beta` determinants
|
Unique :math:`\beta` determinants
|
||||||
|
|
||||||
@ -740,6 +740,168 @@ Providers
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: one_e_dm_ao_alpha
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
double precision, allocatable :: one_e_dm_ao_alpha (ao_num,ao_num)
|
||||||
|
double precision, allocatable :: one_e_dm_ao_beta (ao_num,ao_num)
|
||||||
|
|
||||||
|
File: :file:`density_matrix.irp.f`
|
||||||
|
|
||||||
|
One body density matrix on the |AO| basis : :math:`\rho_{AO}(\alpha), \rho_{AO}(\beta)` .
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: one_e_dm_ao_beta
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
double precision, allocatable :: one_e_dm_ao_alpha (ao_num,ao_num)
|
||||||
|
double precision, allocatable :: one_e_dm_ao_beta (ao_num,ao_num)
|
||||||
|
|
||||||
|
File: :file:`density_matrix.irp.f`
|
||||||
|
|
||||||
|
One body density matrix on the |AO| basis : :math:`\rho_{AO}(\alpha), \rho_{AO}(\beta)` .
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: one_e_dm_dagger_mo_spin_index
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
double precision, allocatable :: one_e_dm_dagger_mo_spin_index (mo_num,mo_num,N_states,2)
|
||||||
|
|
||||||
|
File: :file:`density_matrix.irp.f`
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: one_e_dm_mo
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
double precision, allocatable :: one_e_dm_mo (mo_num,mo_num)
|
||||||
|
|
||||||
|
File: :file:`density_matrix.irp.f`
|
||||||
|
|
||||||
|
One-body density matrix
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: one_e_dm_mo_alpha
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
double precision, allocatable :: one_e_dm_mo_alpha (mo_num,mo_num,N_states)
|
||||||
|
double precision, allocatable :: one_e_dm_mo_beta (mo_num,mo_num,N_states)
|
||||||
|
|
||||||
|
File: :file:`density_matrix.irp.f`
|
||||||
|
|
||||||
|
:math:`\alpha` and :math:`\beta` one-body density matrix for each state
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: one_e_dm_mo_alpha_average
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
double precision, allocatable :: one_e_dm_mo_alpha_average (mo_num,mo_num)
|
||||||
|
double precision, allocatable :: one_e_dm_mo_beta_average (mo_num,mo_num)
|
||||||
|
|
||||||
|
File: :file:`density_matrix.irp.f`
|
||||||
|
|
||||||
|
:math:`\alpha` and :math:`\beta` one-body density matrix for each state
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: one_e_dm_mo_beta
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
double precision, allocatable :: one_e_dm_mo_alpha (mo_num,mo_num,N_states)
|
||||||
|
double precision, allocatable :: one_e_dm_mo_beta (mo_num,mo_num,N_states)
|
||||||
|
|
||||||
|
File: :file:`density_matrix.irp.f`
|
||||||
|
|
||||||
|
:math:`\alpha` and :math:`\beta` one-body density matrix for each state
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: one_e_dm_mo_beta_average
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
double precision, allocatable :: one_e_dm_mo_alpha_average (mo_num,mo_num)
|
||||||
|
double precision, allocatable :: one_e_dm_mo_beta_average (mo_num,mo_num)
|
||||||
|
|
||||||
|
File: :file:`density_matrix.irp.f`
|
||||||
|
|
||||||
|
:math:`\alpha` and :math:`\beta` one-body density matrix for each state
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: one_e_dm_mo_diff
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
double precision, allocatable :: one_e_dm_mo_diff (mo_num,mo_num,2:N_states)
|
||||||
|
|
||||||
|
File: :file:`density_matrix.irp.f`
|
||||||
|
|
||||||
|
Difference of the one-body density matrix with respect to the ground state
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: one_e_dm_mo_spin_index
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
double precision, allocatable :: one_e_dm_mo_spin_index (mo_num,mo_num,N_states,2)
|
||||||
|
|
||||||
|
File: :file:`density_matrix.irp.f`
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: one_e_spin_density_ao
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
double precision, allocatable :: one_e_spin_density_ao (ao_num,ao_num)
|
||||||
|
|
||||||
|
File: :file:`density_matrix.irp.f`
|
||||||
|
|
||||||
|
One body spin density matrix on the |AO| basis : :math:`\rho_{AO}(\alpha) - \rho_{AO}(\beta)`
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: one_e_spin_density_mo
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
double precision, allocatable :: one_e_spin_density_mo (mo_num,mo_num)
|
||||||
|
|
||||||
|
File: :file:`density_matrix.irp.f`
|
||||||
|
|
||||||
|
:math:`\rho(\alpha) - \rho(\beta)`
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:var:: psi_average_norm_contrib
|
.. c:var:: psi_average_norm_contrib
|
||||||
|
|
||||||
.. code:: text
|
.. code:: text
|
||||||
@ -1215,7 +1377,7 @@ Providers
|
|||||||
integer(bit_kind), allocatable :: psi_det_alpha_unique (N_int,psi_det_size)
|
integer(bit_kind), allocatable :: psi_det_alpha_unique (N_int,psi_det_size)
|
||||||
integer :: n_det_alpha_unique
|
integer :: n_det_alpha_unique
|
||||||
|
|
||||||
File: :file:`spindeterminants.irp.f_template_141`
|
File: :file:`spindeterminants.irp.f_template_143`
|
||||||
|
|
||||||
Unique :math:`\alpha` determinants
|
Unique :math:`\alpha` determinants
|
||||||
|
|
||||||
@ -1242,7 +1404,7 @@ Providers
|
|||||||
integer(bit_kind), allocatable :: psi_det_beta_unique (N_int,psi_det_size)
|
integer(bit_kind), allocatable :: psi_det_beta_unique (N_int,psi_det_size)
|
||||||
integer :: n_det_beta_unique
|
integer :: n_det_beta_unique
|
||||||
|
|
||||||
File: :file:`spindeterminants.irp.f_template_141`
|
File: :file:`spindeterminants.irp.f_template_143`
|
||||||
|
|
||||||
Unique :math:`\beta` determinants
|
Unique :math:`\beta` determinants
|
||||||
|
|
||||||
@ -1335,7 +1497,7 @@ Providers
|
|||||||
|
|
||||||
psi_energy_h_core = :math:`\langle \Psi | h_{core} |\Psi \rangle`
|
psi_energy_h_core = :math:`\langle \Psi | h_{core} |\Psi \rangle`
|
||||||
|
|
||||||
computed using the :c:data:`one_body_dm_mo_alpha` + :c:data:`one_body_dm_mo_beta` and :c:data:`mo_one_e_integrals`
|
computed using the :c:data:`one_e_dm_mo_alpha` + :c:data:`one_e_dm_mo_beta` and :c:data:`mo_one_e_integrals`
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
@ -2337,7 +2499,7 @@ Subroutines / functions
|
|||||||
|
|
||||||
subroutine get_all_spin_doubles_2(buffer, idx, spindet, size_buffer, doubles, n_doubles)
|
subroutine get_all_spin_doubles_2(buffer, idx, spindet, size_buffer, doubles, n_doubles)
|
||||||
|
|
||||||
File: :file:`spindeterminants.irp.f_template_1218`
|
File: :file:`spindeterminants.irp.f_template_1221`
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
@ -2355,7 +2517,7 @@ Subroutines / functions
|
|||||||
|
|
||||||
subroutine get_all_spin_doubles_3(buffer, idx, spindet, size_buffer, doubles, n_doubles)
|
subroutine get_all_spin_doubles_3(buffer, idx, spindet, size_buffer, doubles, n_doubles)
|
||||||
|
|
||||||
File: :file:`spindeterminants.irp.f_template_1218`
|
File: :file:`spindeterminants.irp.f_template_1221`
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
@ -2373,7 +2535,7 @@ Subroutines / functions
|
|||||||
|
|
||||||
subroutine get_all_spin_doubles_4(buffer, idx, spindet, size_buffer, doubles, n_doubles)
|
subroutine get_all_spin_doubles_4(buffer, idx, spindet, size_buffer, doubles, n_doubles)
|
||||||
|
|
||||||
File: :file:`spindeterminants.irp.f_template_1218`
|
File: :file:`spindeterminants.irp.f_template_1221`
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
@ -2391,7 +2553,7 @@ Subroutines / functions
|
|||||||
|
|
||||||
subroutine get_all_spin_doubles_N_int(buffer, idx, spindet, size_buffer, doubles, n_doubles)
|
subroutine get_all_spin_doubles_N_int(buffer, idx, spindet, size_buffer, doubles, n_doubles)
|
||||||
|
|
||||||
File: :file:`spindeterminants.irp.f_template_1218`
|
File: :file:`spindeterminants.irp.f_template_1221`
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
@ -2445,7 +2607,7 @@ Subroutines / functions
|
|||||||
|
|
||||||
subroutine get_all_spin_singles_2(buffer, idx, spindet, size_buffer, singles, n_singles)
|
subroutine get_all_spin_singles_2(buffer, idx, spindet, size_buffer, singles, n_singles)
|
||||||
|
|
||||||
File: :file:`spindeterminants.irp.f_template_1218`
|
File: :file:`spindeterminants.irp.f_template_1221`
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
@ -2463,7 +2625,7 @@ Subroutines / functions
|
|||||||
|
|
||||||
subroutine get_all_spin_singles_3(buffer, idx, spindet, size_buffer, singles, n_singles)
|
subroutine get_all_spin_singles_3(buffer, idx, spindet, size_buffer, singles, n_singles)
|
||||||
|
|
||||||
File: :file:`spindeterminants.irp.f_template_1218`
|
File: :file:`spindeterminants.irp.f_template_1221`
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
@ -2481,7 +2643,7 @@ Subroutines / functions
|
|||||||
|
|
||||||
subroutine get_all_spin_singles_4(buffer, idx, spindet, size_buffer, singles, n_singles)
|
subroutine get_all_spin_singles_4(buffer, idx, spindet, size_buffer, singles, n_singles)
|
||||||
|
|
||||||
File: :file:`spindeterminants.irp.f_template_1218`
|
File: :file:`spindeterminants.irp.f_template_1221`
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
@ -2539,7 +2701,7 @@ Subroutines / functions
|
|||||||
|
|
||||||
subroutine get_all_spin_singles_and_doubles_2(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles)
|
subroutine get_all_spin_singles_and_doubles_2(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles)
|
||||||
|
|
||||||
File: :file:`spindeterminants.irp.f_template_1218`
|
File: :file:`spindeterminants.irp.f_template_1221`
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
@ -2559,7 +2721,7 @@ Subroutines / functions
|
|||||||
|
|
||||||
subroutine get_all_spin_singles_and_doubles_3(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles)
|
subroutine get_all_spin_singles_and_doubles_3(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles)
|
||||||
|
|
||||||
File: :file:`spindeterminants.irp.f_template_1218`
|
File: :file:`spindeterminants.irp.f_template_1221`
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
@ -2579,7 +2741,7 @@ Subroutines / functions
|
|||||||
|
|
||||||
subroutine get_all_spin_singles_and_doubles_4(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles)
|
subroutine get_all_spin_singles_and_doubles_4(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles)
|
||||||
|
|
||||||
File: :file:`spindeterminants.irp.f_template_1218`
|
File: :file:`spindeterminants.irp.f_template_1221`
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
@ -2599,7 +2761,7 @@ Subroutines / functions
|
|||||||
|
|
||||||
subroutine get_all_spin_singles_and_doubles_N_int(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles)
|
subroutine get_all_spin_singles_and_doubles_N_int(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles)
|
||||||
|
|
||||||
File: :file:`spindeterminants.irp.f_template_1218`
|
File: :file:`spindeterminants.irp.f_template_1221`
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
@ -2619,7 +2781,7 @@ Subroutines / functions
|
|||||||
|
|
||||||
subroutine get_all_spin_singles_N_int(buffer, idx, spindet, size_buffer, singles, n_singles)
|
subroutine get_all_spin_singles_N_int(buffer, idx, spindet, size_buffer, singles, n_singles)
|
||||||
|
|
||||||
File: :file:`spindeterminants.irp.f_template_1218`
|
File: :file:`spindeterminants.irp.f_template_1221`
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
@ -3593,6 +3755,20 @@ Subroutines / functions
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:function:: test_det
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
subroutine test_det
|
||||||
|
|
||||||
|
File: :file:`test_det.irp.f`
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:function:: u_0_s2_u_0
|
.. c:function:: u_0_s2_u_0
|
||||||
|
|
||||||
.. code:: text
|
.. code:: text
|
||||||
|
@ -16,7 +16,7 @@ The main providers for this module are:
|
|||||||
|
|
||||||
* `aos_in_r_array`: values of the |AO| basis on the grid point.
|
* `aos_in_r_array`: values of the |AO| basis on the grid point.
|
||||||
* `mos_in_r_array`: values of the |MO| basis on the grid point.
|
* `mos_in_r_array`: values of the |MO| basis on the grid point.
|
||||||
* `one_dm_and_grad_alpha_in_r`: values of the density and its gradienst on the grid points.
|
* `one_e_dm_and_grad_alpha_in_r`: values of the density and its gradienst on the grid points.
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
@ -315,6 +315,126 @@ Providers
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: one_e_dm_alpha_at_r
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
double precision, allocatable :: one_e_dm_alpha_at_r (n_points_final_grid,N_states)
|
||||||
|
double precision, allocatable :: one_e_dm_beta_at_r (n_points_final_grid,N_states)
|
||||||
|
|
||||||
|
File: :file:`dm_in_r.irp.f`
|
||||||
|
|
||||||
|
one_e_dm_alpha_at_r(i,istate) = n_alpha(r_i,istate) one_e_dm_beta_at_r(i,istate) = n_beta(r_i,istate) where r_i is the ith point of the grid and istate is the state number
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: one_e_dm_alpha_in_r
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
double precision, allocatable :: one_e_dm_alpha_in_r (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states)
|
||||||
|
double precision, allocatable :: one_e_dm_beta_in_r (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states)
|
||||||
|
|
||||||
|
File: :file:`dm_in_r.irp.f`
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: one_e_dm_and_grad_alpha_in_r
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
double precision, allocatable :: one_e_dm_and_grad_alpha_in_r (4,n_points_final_grid,N_states)
|
||||||
|
double precision, allocatable :: one_e_dm_and_grad_beta_in_r (4,n_points_final_grid,N_states)
|
||||||
|
double precision, allocatable :: one_e_grad_2_dm_alpha_at_r (n_points_final_grid,N_states)
|
||||||
|
double precision, allocatable :: one_e_grad_2_dm_beta_at_r (n_points_final_grid,N_states)
|
||||||
|
|
||||||
|
File: :file:`dm_in_r.irp.f`
|
||||||
|
|
||||||
|
one_e_dm_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate) one_e_dm_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate) one_e_dm_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate) one_e_dm_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate) one_e_grad_2_dm_alpha_at_r(i,istate) = d\dx n_alpha(r_i,istate)^2 + d\dy n_alpha(r_i,istate)^2 + d\dz n_alpha(r_i,istate)^2 where r_i is the ith point of the grid and istate is the state number
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: one_e_dm_and_grad_beta_in_r
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
double precision, allocatable :: one_e_dm_and_grad_alpha_in_r (4,n_points_final_grid,N_states)
|
||||||
|
double precision, allocatable :: one_e_dm_and_grad_beta_in_r (4,n_points_final_grid,N_states)
|
||||||
|
double precision, allocatable :: one_e_grad_2_dm_alpha_at_r (n_points_final_grid,N_states)
|
||||||
|
double precision, allocatable :: one_e_grad_2_dm_beta_at_r (n_points_final_grid,N_states)
|
||||||
|
|
||||||
|
File: :file:`dm_in_r.irp.f`
|
||||||
|
|
||||||
|
one_e_dm_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate) one_e_dm_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate) one_e_dm_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate) one_e_dm_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate) one_e_grad_2_dm_alpha_at_r(i,istate) = d\dx n_alpha(r_i,istate)^2 + d\dy n_alpha(r_i,istate)^2 + d\dz n_alpha(r_i,istate)^2 where r_i is the ith point of the grid and istate is the state number
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: one_e_dm_beta_at_r
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
double precision, allocatable :: one_e_dm_alpha_at_r (n_points_final_grid,N_states)
|
||||||
|
double precision, allocatable :: one_e_dm_beta_at_r (n_points_final_grid,N_states)
|
||||||
|
|
||||||
|
File: :file:`dm_in_r.irp.f`
|
||||||
|
|
||||||
|
one_e_dm_alpha_at_r(i,istate) = n_alpha(r_i,istate) one_e_dm_beta_at_r(i,istate) = n_beta(r_i,istate) where r_i is the ith point of the grid and istate is the state number
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: one_e_dm_beta_in_r
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
double precision, allocatable :: one_e_dm_alpha_in_r (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states)
|
||||||
|
double precision, allocatable :: one_e_dm_beta_in_r (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states)
|
||||||
|
|
||||||
|
File: :file:`dm_in_r.irp.f`
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: one_e_grad_2_dm_alpha_at_r
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
double precision, allocatable :: one_e_dm_and_grad_alpha_in_r (4,n_points_final_grid,N_states)
|
||||||
|
double precision, allocatable :: one_e_dm_and_grad_beta_in_r (4,n_points_final_grid,N_states)
|
||||||
|
double precision, allocatable :: one_e_grad_2_dm_alpha_at_r (n_points_final_grid,N_states)
|
||||||
|
double precision, allocatable :: one_e_grad_2_dm_beta_at_r (n_points_final_grid,N_states)
|
||||||
|
|
||||||
|
File: :file:`dm_in_r.irp.f`
|
||||||
|
|
||||||
|
one_e_dm_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate) one_e_dm_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate) one_e_dm_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate) one_e_dm_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate) one_e_grad_2_dm_alpha_at_r(i,istate) = d\dx n_alpha(r_i,istate)^2 + d\dy n_alpha(r_i,istate)^2 + d\dz n_alpha(r_i,istate)^2 where r_i is the ith point of the grid and istate is the state number
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: one_e_grad_2_dm_beta_at_r
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
double precision, allocatable :: one_e_dm_and_grad_alpha_in_r (4,n_points_final_grid,N_states)
|
||||||
|
double precision, allocatable :: one_e_dm_and_grad_beta_in_r (4,n_points_final_grid,N_states)
|
||||||
|
double precision, allocatable :: one_e_grad_2_dm_alpha_at_r (n_points_final_grid,N_states)
|
||||||
|
double precision, allocatable :: one_e_grad_2_dm_beta_at_r (n_points_final_grid,N_states)
|
||||||
|
|
||||||
|
File: :file:`dm_in_r.irp.f`
|
||||||
|
|
||||||
|
one_e_dm_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate) one_e_dm_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate) one_e_dm_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate) one_e_dm_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate) one_e_grad_2_dm_alpha_at_r(i,istate) = d\dx n_alpha(r_i,istate)^2 + d\dy n_alpha(r_i,istate)^2 + d\dz n_alpha(r_i,istate)^2 where r_i is the ith point of the grid and istate is the state number
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
Subroutines / functions
|
Subroutines / functions
|
||||||
-----------------------
|
-----------------------
|
||||||
|
|
||||||
|
@ -1090,14 +1090,12 @@ Providers
|
|||||||
|
|
||||||
.. code:: text
|
.. code:: text
|
||||||
|
|
||||||
double precision, allocatable :: potential_sr_x_alpha_ao_lda (ao_num,ao_num,N_states)
|
|
||||||
double precision, allocatable :: potential_sr_x_beta_ao_lda (ao_num,ao_num,N_states)
|
|
||||||
double precision, allocatable :: potential_sr_c_alpha_ao_lda (ao_num,ao_num,N_states)
|
double precision, allocatable :: potential_sr_c_alpha_ao_lda (ao_num,ao_num,N_states)
|
||||||
double precision, allocatable :: potential_sr_c_beta_ao_lda (ao_num,ao_num,N_states)
|
double precision, allocatable :: potential_sr_c_beta_ao_lda (ao_num,ao_num,N_states)
|
||||||
|
|
||||||
File: :file:`sr_pot_ao.irp.f`
|
File: :file:`sr_pot_ao.irp.f`
|
||||||
|
|
||||||
short range exchange/correlation alpha/beta potentials with LDA functional on the AO basis
|
short range correlation alpha/beta potentials with LDA functional on the |AO| basis
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
@ -1122,14 +1120,12 @@ Providers
|
|||||||
|
|
||||||
.. code:: text
|
.. code:: text
|
||||||
|
|
||||||
double precision, allocatable :: potential_sr_x_alpha_ao_lda (ao_num,ao_num,N_states)
|
|
||||||
double precision, allocatable :: potential_sr_x_beta_ao_lda (ao_num,ao_num,N_states)
|
|
||||||
double precision, allocatable :: potential_sr_c_alpha_ao_lda (ao_num,ao_num,N_states)
|
double precision, allocatable :: potential_sr_c_alpha_ao_lda (ao_num,ao_num,N_states)
|
||||||
double precision, allocatable :: potential_sr_c_beta_ao_lda (ao_num,ao_num,N_states)
|
double precision, allocatable :: potential_sr_c_beta_ao_lda (ao_num,ao_num,N_states)
|
||||||
|
|
||||||
File: :file:`sr_pot_ao.irp.f`
|
File: :file:`sr_pot_ao.irp.f`
|
||||||
|
|
||||||
short range exchange/correlation alpha/beta potentials with LDA functional on the AO basis
|
short range correlation alpha/beta potentials with LDA functional on the |AO| basis
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
@ -1156,12 +1152,10 @@ Providers
|
|||||||
|
|
||||||
double precision, allocatable :: potential_sr_x_alpha_ao_lda (ao_num,ao_num,N_states)
|
double precision, allocatable :: potential_sr_x_alpha_ao_lda (ao_num,ao_num,N_states)
|
||||||
double precision, allocatable :: potential_sr_x_beta_ao_lda (ao_num,ao_num,N_states)
|
double precision, allocatable :: potential_sr_x_beta_ao_lda (ao_num,ao_num,N_states)
|
||||||
double precision, allocatable :: potential_sr_c_alpha_ao_lda (ao_num,ao_num,N_states)
|
|
||||||
double precision, allocatable :: potential_sr_c_beta_ao_lda (ao_num,ao_num,N_states)
|
|
||||||
|
|
||||||
File: :file:`sr_pot_ao.irp.f`
|
File: :file:`sr_pot_ao.irp.f`
|
||||||
|
|
||||||
short range exchange/correlation alpha/beta potentials with LDA functional on the AO basis
|
short range exchange alpha/beta potentials with LDA functional on the |AO| basis
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
@ -1188,12 +1182,10 @@ Providers
|
|||||||
|
|
||||||
double precision, allocatable :: potential_sr_x_alpha_ao_lda (ao_num,ao_num,N_states)
|
double precision, allocatable :: potential_sr_x_alpha_ao_lda (ao_num,ao_num,N_states)
|
||||||
double precision, allocatable :: potential_sr_x_beta_ao_lda (ao_num,ao_num,N_states)
|
double precision, allocatable :: potential_sr_x_beta_ao_lda (ao_num,ao_num,N_states)
|
||||||
double precision, allocatable :: potential_sr_c_alpha_ao_lda (ao_num,ao_num,N_states)
|
|
||||||
double precision, allocatable :: potential_sr_c_beta_ao_lda (ao_num,ao_num,N_states)
|
|
||||||
|
|
||||||
File: :file:`sr_pot_ao.irp.f`
|
File: :file:`sr_pot_ao.irp.f`
|
||||||
|
|
||||||
short range exchange/correlation alpha/beta potentials with LDA functional on the AO basis
|
short range exchange alpha/beta potentials with LDA functional on the |AO| basis
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
@ -1352,7 +1344,7 @@ Providers
|
|||||||
|
|
||||||
File: :file:`one_e_energy_dft.irp.f`
|
File: :file:`one_e_energy_dft.irp.f`
|
||||||
|
|
||||||
kinetic, electron-nuclear and total h_core energy computed with the density matrix one_body_dm_mo_beta_for_dft+one_body_dm_mo_alpha_for_dft
|
kinetic, electron-nuclear and total h_core energy computed with the density matrix one_e_dm_mo_beta_for_dft+one_e_dm_mo_alpha_for_dft
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
@ -1367,7 +1359,7 @@ Providers
|
|||||||
|
|
||||||
File: :file:`one_e_energy_dft.irp.f`
|
File: :file:`one_e_energy_dft.irp.f`
|
||||||
|
|
||||||
kinetic, electron-nuclear and total h_core energy computed with the density matrix one_body_dm_mo_beta_for_dft+one_body_dm_mo_alpha_for_dft
|
kinetic, electron-nuclear and total h_core energy computed with the density matrix one_e_dm_mo_beta_for_dft+one_e_dm_mo_alpha_for_dft
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
@ -1382,7 +1374,7 @@ Providers
|
|||||||
|
|
||||||
File: :file:`one_e_energy_dft.irp.f`
|
File: :file:`one_e_energy_dft.irp.f`
|
||||||
|
|
||||||
kinetic, electron-nuclear and total h_core energy computed with the density matrix one_body_dm_mo_beta_for_dft+one_body_dm_mo_alpha_for_dft
|
kinetic, electron-nuclear and total h_core energy computed with the density matrix one_e_dm_mo_beta_for_dft+one_e_dm_mo_alpha_for_dft
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
@ -36,6 +36,23 @@ EZFIO parameters
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
Providers
|
||||||
|
---------
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: nthreads_pt2
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
integer :: nthreads_pt2
|
||||||
|
|
||||||
|
File: :file:`environment.irp.f`
|
||||||
|
|
||||||
|
Number of threads for Davidson
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
Subroutines / functions
|
Subroutines / functions
|
||||||
-----------------------
|
-----------------------
|
||||||
|
|
||||||
|
@ -63,6 +63,79 @@ Providers
|
|||||||
---------
|
---------
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: ao_two_e_integral_alpha
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
double precision, allocatable :: ao_two_e_integral_alpha (ao_num,ao_num)
|
||||||
|
double precision, allocatable :: ao_two_e_integral_beta (ao_num,ao_num)
|
||||||
|
|
||||||
|
File: :file:`fock_matrix_hf.irp.f`
|
||||||
|
|
||||||
|
Alpha Fock matrix in AO basis set
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: ao_two_e_integral_beta
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
double precision, allocatable :: ao_two_e_integral_alpha (ao_num,ao_num)
|
||||||
|
double precision, allocatable :: ao_two_e_integral_beta (ao_num,ao_num)
|
||||||
|
|
||||||
|
File: :file:`fock_matrix_hf.irp.f`
|
||||||
|
|
||||||
|
Alpha Fock matrix in AO basis set
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: extra_e_contrib_density
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
double precision :: extra_e_contrib_density
|
||||||
|
|
||||||
|
File: :file:`hf_energy.irp.f`
|
||||||
|
|
||||||
|
Extra contribution to the SCF energy coming from the density.
|
||||||
|
|
||||||
|
For a Hartree-Fock calculation: extra_e_contrib_density = 0
|
||||||
|
|
||||||
|
For a Kohn-Sham or Range-separated Kohn-Sham: the exchange/correlation - trace of the V_xc potential
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: fock_matrix_ao_alpha
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
double precision, allocatable :: fock_matrix_ao_alpha (ao_num,ao_num)
|
||||||
|
double precision, allocatable :: fock_matrix_ao_beta (ao_num,ao_num)
|
||||||
|
|
||||||
|
File: :file:`fock_matrix_hf.irp.f`
|
||||||
|
|
||||||
|
Alpha Fock matrix in AO basis set
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: fock_matrix_ao_beta
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
double precision, allocatable :: fock_matrix_ao_alpha (ao_num,ao_num)
|
||||||
|
double precision, allocatable :: fock_matrix_ao_beta (ao_num,ao_num)
|
||||||
|
|
||||||
|
File: :file:`fock_matrix_hf.irp.f`
|
||||||
|
|
||||||
|
Alpha Fock matrix in AO basis set
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:var:: hf_energy
|
.. c:var:: hf_energy
|
||||||
|
|
||||||
.. code:: text
|
.. code:: text
|
||||||
@ -113,6 +186,34 @@ Subroutines / functions
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:function:: create_guess
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
subroutine create_guess
|
||||||
|
|
||||||
|
File: :file:`scf.irp.f`
|
||||||
|
|
||||||
|
Create a MO guess if no MOs are present in the EZFIO directory
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:function:: run
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
subroutine run
|
||||||
|
|
||||||
|
File: :file:`scf.irp.f`
|
||||||
|
|
||||||
|
Run SCF calculation
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:function:: scf
|
.. c:function:: scf
|
||||||
|
|
||||||
.. code:: text
|
.. code:: text
|
||||||
|
@ -91,7 +91,7 @@ Subroutines / functions
|
|||||||
|
|
||||||
.. code:: text
|
.. code:: text
|
||||||
|
|
||||||
subroutine print_summary(e_,pt2_,error_,variance_,norm_,n_det_,n_occ_pattern_)
|
subroutine print_summary(e_,pt2_,error_,variance_,norm_,n_det_,n_occ_pattern_,n_st)
|
||||||
|
|
||||||
File: :file:`print_summary.irp.f`
|
File: :file:`print_summary.irp.f`
|
||||||
|
|
||||||
|
@ -52,236 +52,13 @@ Providers
|
|||||||
---------
|
---------
|
||||||
|
|
||||||
|
|
||||||
.. c:var:: ao_potential_alpha_xc
|
|
||||||
|
|
||||||
.. code:: text
|
|
||||||
|
|
||||||
double precision, allocatable :: ao_potential_alpha_xc (ao_num,ao_num)
|
|
||||||
double precision, allocatable :: ao_potential_beta_xc (ao_num,ao_num)
|
|
||||||
|
|
||||||
File: :file:`pot_functionals.irp.f`
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:var:: ao_potential_beta_xc
|
|
||||||
|
|
||||||
.. code:: text
|
|
||||||
|
|
||||||
double precision, allocatable :: ao_potential_alpha_xc (ao_num,ao_num)
|
|
||||||
double precision, allocatable :: ao_potential_beta_xc (ao_num,ao_num)
|
|
||||||
|
|
||||||
File: :file:`pot_functionals.irp.f`
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:var:: ao_two_e_integral_alpha
|
|
||||||
|
|
||||||
.. code:: text
|
|
||||||
|
|
||||||
double precision, allocatable :: ao_two_e_integral_alpha (ao_num,ao_num)
|
|
||||||
double precision, allocatable :: ao_two_e_integral_beta (ao_num,ao_num)
|
|
||||||
|
|
||||||
File: :file:`fock_matrix_ks.irp.f`
|
|
||||||
|
|
||||||
Alpha Fock matrix in ao basis set
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:var:: ao_two_e_integral_beta
|
|
||||||
|
|
||||||
.. code:: text
|
|
||||||
|
|
||||||
double precision, allocatable :: ao_two_e_integral_alpha (ao_num,ao_num)
|
|
||||||
double precision, allocatable :: ao_two_e_integral_beta (ao_num,ao_num)
|
|
||||||
|
|
||||||
File: :file:`fock_matrix_ks.irp.f`
|
|
||||||
|
|
||||||
Alpha Fock matrix in ao basis set
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:var:: e_correlation_dft
|
|
||||||
|
|
||||||
.. code:: text
|
|
||||||
|
|
||||||
double precision :: e_correlation_dft
|
|
||||||
|
|
||||||
File: :file:`pot_functionals.irp.f`
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:var:: e_exchange_dft
|
|
||||||
|
|
||||||
.. code:: text
|
|
||||||
|
|
||||||
double precision :: e_exchange_dft
|
|
||||||
|
|
||||||
File: :file:`pot_functionals.irp.f`
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:var:: extra_e_contrib_density
|
|
||||||
|
|
||||||
.. code:: text
|
|
||||||
|
|
||||||
double precision :: extra_e_contrib_density
|
|
||||||
|
|
||||||
File: :file:`ks_enery.irp.f`
|
|
||||||
|
|
||||||
Extra contribution to the SCF energy coming from the density.
|
|
||||||
|
|
||||||
For a Hartree-Fock calculation: extra_e_contrib_density = 0
|
|
||||||
|
|
||||||
For a Kohn-Sham or Range-separated Kohn-Sham: the exchange/correlation - 1/2 trace of the V_xc potential
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:var:: fock_matrix_alpha_no_xc_ao
|
|
||||||
|
|
||||||
.. code:: text
|
|
||||||
|
|
||||||
double precision, allocatable :: fock_matrix_alpha_no_xc_ao (ao_num,ao_num)
|
|
||||||
double precision, allocatable :: fock_matrix_beta_no_xc_ao (ao_num,ao_num)
|
|
||||||
|
|
||||||
File: :file:`fock_matrix_ks.irp.f`
|
|
||||||
|
|
||||||
Mono electronic an Coulomb matrix in ao basis set
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:var:: fock_matrix_ao_alpha
|
|
||||||
|
|
||||||
.. code:: text
|
|
||||||
|
|
||||||
double precision, allocatable :: fock_matrix_ao_alpha (ao_num,ao_num)
|
|
||||||
double precision, allocatable :: fock_matrix_ao_beta (ao_num,ao_num)
|
|
||||||
|
|
||||||
File: :file:`fock_matrix_ks.irp.f`
|
|
||||||
|
|
||||||
Alpha Fock matrix in ao basis set
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:var:: fock_matrix_ao_beta
|
|
||||||
|
|
||||||
.. code:: text
|
|
||||||
|
|
||||||
double precision, allocatable :: fock_matrix_ao_alpha (ao_num,ao_num)
|
|
||||||
double precision, allocatable :: fock_matrix_ao_beta (ao_num,ao_num)
|
|
||||||
|
|
||||||
File: :file:`fock_matrix_ks.irp.f`
|
|
||||||
|
|
||||||
Alpha Fock matrix in ao basis set
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:var:: fock_matrix_beta_no_xc_ao
|
|
||||||
|
|
||||||
.. code:: text
|
|
||||||
|
|
||||||
double precision, allocatable :: fock_matrix_alpha_no_xc_ao (ao_num,ao_num)
|
|
||||||
double precision, allocatable :: fock_matrix_beta_no_xc_ao (ao_num,ao_num)
|
|
||||||
|
|
||||||
File: :file:`fock_matrix_ks.irp.f`
|
|
||||||
|
|
||||||
Mono electronic an Coulomb matrix in ao basis set
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:var:: fock_matrix_energy
|
|
||||||
|
|
||||||
.. code:: text
|
|
||||||
|
|
||||||
double precision :: ks_energy
|
|
||||||
double precision :: two_electron_energy
|
|
||||||
double precision :: one_electron_energy
|
|
||||||
double precision :: fock_matrix_energy
|
|
||||||
double precision :: trace_potential_xc
|
|
||||||
|
|
||||||
File: :file:`ks_enery.irp.f`
|
|
||||||
|
|
||||||
Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:var:: ks_energy
|
.. c:var:: ks_energy
|
||||||
|
|
||||||
.. code:: text
|
.. code:: text
|
||||||
|
|
||||||
double precision :: ks_energy
|
double precision :: ks_energy
|
||||||
double precision :: two_electron_energy
|
double precision :: two_electron_energy
|
||||||
double precision :: one_electron_energy
|
double precision :: one_e_energy
|
||||||
double precision :: fock_matrix_energy
|
|
||||||
double precision :: trace_potential_xc
|
|
||||||
|
|
||||||
File: :file:`ks_enery.irp.f`
|
|
||||||
|
|
||||||
Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:var:: one_electron_energy
|
|
||||||
|
|
||||||
.. code:: text
|
|
||||||
|
|
||||||
double precision :: ks_energy
|
|
||||||
double precision :: two_electron_energy
|
|
||||||
double precision :: one_electron_energy
|
|
||||||
double precision :: fock_matrix_energy
|
|
||||||
double precision :: trace_potential_xc
|
|
||||||
|
|
||||||
File: :file:`ks_enery.irp.f`
|
|
||||||
|
|
||||||
Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:var:: trace_potential_xc
|
|
||||||
|
|
||||||
.. code:: text
|
|
||||||
|
|
||||||
double precision :: ks_energy
|
|
||||||
double precision :: two_electron_energy
|
|
||||||
double precision :: one_electron_energy
|
|
||||||
double precision :: fock_matrix_energy
|
|
||||||
double precision :: trace_potential_xc
|
|
||||||
|
|
||||||
File: :file:`ks_enery.irp.f`
|
|
||||||
|
|
||||||
Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:var:: two_electron_energy
|
|
||||||
|
|
||||||
.. code:: text
|
|
||||||
|
|
||||||
double precision :: ks_energy
|
|
||||||
double precision :: two_electron_energy
|
|
||||||
double precision :: one_electron_energy
|
|
||||||
double precision :: fock_matrix_energy
|
double precision :: fock_matrix_energy
|
||||||
double precision :: trace_potential_xc
|
double precision :: trace_potential_xc
|
||||||
|
|
||||||
@ -297,48 +74,6 @@ Subroutines / functions
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:function:: check_coherence_functional
|
|
||||||
|
|
||||||
.. code:: text
|
|
||||||
|
|
||||||
subroutine check_coherence_functional
|
|
||||||
|
|
||||||
File: :file:`ks_scf.irp.f`
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:function:: create_guess
|
|
||||||
|
|
||||||
.. code:: text
|
|
||||||
|
|
||||||
subroutine create_guess
|
|
||||||
|
|
||||||
File: :file:`ks_scf.irp.f`
|
|
||||||
|
|
||||||
Create a MO guess if no MOs are present in the EZFIO directory
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:function:: run
|
|
||||||
|
|
||||||
.. code:: text
|
|
||||||
|
|
||||||
subroutine run
|
|
||||||
|
|
||||||
File: :file:`ks_scf.irp.f`
|
|
||||||
|
|
||||||
Run SCF calculation
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:function:: srs_ks_cf
|
.. c:function:: srs_ks_cf
|
||||||
|
|
||||||
.. code:: text
|
.. code:: text
|
||||||
|
@ -60,7 +60,123 @@ Providers
|
|||||||
---------
|
---------
|
||||||
|
|
||||||
|
|
||||||
.. c:var:: rs_ks_energy
|
.. c:var:: ao_potential_alpha_xc
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
double precision, allocatable :: ao_potential_alpha_xc (ao_num,ao_num)
|
||||||
|
double precision, allocatable :: ao_potential_beta_xc (ao_num,ao_num)
|
||||||
|
|
||||||
|
File: :file:`pot_functionals.irp.f`
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: ao_potential_beta_xc
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
double precision, allocatable :: ao_potential_alpha_xc (ao_num,ao_num)
|
||||||
|
double precision, allocatable :: ao_potential_beta_xc (ao_num,ao_num)
|
||||||
|
|
||||||
|
File: :file:`pot_functionals.irp.f`
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: e_correlation_dft
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
double precision :: e_correlation_dft
|
||||||
|
|
||||||
|
File: :file:`pot_functionals.irp.f`
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: e_exchange_dft
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
double precision :: e_exchange_dft
|
||||||
|
|
||||||
|
File: :file:`pot_functionals.irp.f`
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: fock_matrix_alpha_no_xc_ao
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
double precision, allocatable :: fock_matrix_alpha_no_xc_ao (ao_num,ao_num)
|
||||||
|
double precision, allocatable :: fock_matrix_beta_no_xc_ao (ao_num,ao_num)
|
||||||
|
|
||||||
|
File: :file:`fock_matrix_rs_ks.irp.f`
|
||||||
|
|
||||||
|
Mono electronic an Coulomb matrix in AO basis set
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: fock_matrix_beta_no_xc_ao
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
double precision, allocatable :: fock_matrix_alpha_no_xc_ao (ao_num,ao_num)
|
||||||
|
double precision, allocatable :: fock_matrix_beta_no_xc_ao (ao_num,ao_num)
|
||||||
|
|
||||||
|
File: :file:`fock_matrix_rs_ks.irp.f`
|
||||||
|
|
||||||
|
Mono electronic an Coulomb matrix in AO basis set
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: fock_matrix_energy
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
double precision :: rs_ks_energy
|
||||||
|
double precision :: two_electron_energy
|
||||||
|
double precision :: one_e_energy
|
||||||
|
double precision :: fock_matrix_energy
|
||||||
|
double precision :: trace_potential_xc
|
||||||
|
|
||||||
|
File: :file:`rs_ks_energy.irp.f`
|
||||||
|
|
||||||
|
Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: one_e_energy
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
double precision :: rs_ks_energy
|
||||||
|
double precision :: two_electron_energy
|
||||||
|
double precision :: one_e_energy
|
||||||
|
double precision :: fock_matrix_energy
|
||||||
|
double precision :: trace_potential_xc
|
||||||
|
|
||||||
|
File: :file:`rs_ks_energy.irp.f`
|
||||||
|
|
||||||
|
Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: one_electron_energy
|
||||||
|
|
||||||
.. code:: text
|
.. code:: text
|
||||||
|
|
||||||
@ -77,11 +193,76 @@ Providers
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: rs_ks_energy
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
double precision :: rs_ks_energy
|
||||||
|
double precision :: two_electron_energy
|
||||||
|
double precision :: one_e_energy
|
||||||
|
double precision :: fock_matrix_energy
|
||||||
|
double precision :: trace_potential_xc
|
||||||
|
|
||||||
|
File: :file:`rs_ks_energy.irp.f`
|
||||||
|
|
||||||
|
Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: trace_potential_xc
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
double precision :: rs_ks_energy
|
||||||
|
double precision :: two_electron_energy
|
||||||
|
double precision :: one_e_energy
|
||||||
|
double precision :: fock_matrix_energy
|
||||||
|
double precision :: trace_potential_xc
|
||||||
|
|
||||||
|
File: :file:`rs_ks_energy.irp.f`
|
||||||
|
|
||||||
|
Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: two_electron_energy
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
double precision :: rs_ks_energy
|
||||||
|
double precision :: two_electron_energy
|
||||||
|
double precision :: one_e_energy
|
||||||
|
double precision :: fock_matrix_energy
|
||||||
|
double precision :: trace_potential_xc
|
||||||
|
|
||||||
|
File: :file:`rs_ks_energy.irp.f`
|
||||||
|
|
||||||
|
Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
Subroutines / functions
|
Subroutines / functions
|
||||||
-----------------------
|
-----------------------
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:function:: check_coherence_functional
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
subroutine check_coherence_functional
|
||||||
|
|
||||||
|
File: :file:`rs_ks_scf.irp.f`
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:function:: rs_ks_scf
|
.. c:function:: rs_ks_scf
|
||||||
|
|
||||||
.. code:: text
|
.. code:: text
|
||||||
|
@ -329,15 +329,15 @@ Subroutines / functions
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:function:: reorder_active_orb
|
.. c:function:: reorder_core_orb
|
||||||
|
|
||||||
.. code:: text
|
.. code:: text
|
||||||
|
|
||||||
subroutine reorder_active_orb
|
subroutine reorder_core_orb
|
||||||
|
|
||||||
File: :file:`track_orb.irp.f`
|
File: :file:`track_orb.irp.f`
|
||||||
|
|
||||||
routines that takes the current :c:data:`mo_coef` and reorder the active orbitals (see :c:data:`list_act` and :c:data:`n_act_orb`) according to the overlap with :c:data:`mo_coef_begin_iteration`
|
routines that takes the current :c:data:`mo_coef` and reorder the core orbitals (see :c:data:`list_core` and :c:data:`n_core_orb`) according to the overlap with :c:data:`mo_coef_begin_iteration`
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
@ -268,7 +268,21 @@ Subroutines / functions
|
|||||||
|
|
||||||
Transform A from the MO basis to the AO basis
|
Transform A from the MO basis to the AO basis
|
||||||
|
|
||||||
(S.C).A_mo.(S.C)t
|
:math:`(S.C).A_{mo}.(S.C)^\dagger`
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:function:: mo_to_ao_no_overlap
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
subroutine mo_to_ao_no_overlap(A_mo,LDA_mo,A_ao,LDA_ao)
|
||||||
|
|
||||||
|
File: :file:`ao_to_mo.irp.f`
|
||||||
|
|
||||||
|
:math:`C.A_{mo}.C^\dagger`
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
@ -97,9 +97,9 @@ EZFIO parameters
|
|||||||
Calculated HF energy
|
Calculated HF energy
|
||||||
|
|
||||||
|
|
||||||
.. option:: no_oa_or_av_opt
|
.. option:: frozen_orb_scf
|
||||||
|
|
||||||
If true, leave the active orbitals untouched in the SCF procedure
|
If true, leave untouched all the orbitals defined as core and optimize all the orbitals defined as active with qp_set_mo_class
|
||||||
|
|
||||||
Default: False
|
Default: False
|
||||||
|
|
||||||
|
@ -153,6 +153,24 @@ Subroutines / functions
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:function:: save_one_e_dm
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
subroutine save_one_e_dm
|
||||||
|
|
||||||
|
File: :file:`save_one_e_dm.irp.f`
|
||||||
|
|
||||||
|
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 aux_quantities.
|
||||||
|
|
||||||
|
Then, the global variable data_one_e_dm_alpha_mo and data_one_e_dm_beta_mo will automatically read the density in a further calculation.
|
||||||
|
|
||||||
|
This can be used to perform dampin on the density in RS-DFT calculation (see the density_for_dft module).
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:function:: save_ortho_mos
|
.. c:function:: save_ortho_mos
|
||||||
|
|
||||||
.. code:: text
|
.. code:: text
|
||||||
|
@ -152,6 +152,8 @@ Index of Providers
|
|||||||
* :c:data:`data_energy_var`
|
* :c:data:`data_energy_var`
|
||||||
* :c:data:`data_one_body_alpha_dm_mo`
|
* :c:data:`data_one_body_alpha_dm_mo`
|
||||||
* :c:data:`data_one_body_beta_dm_mo`
|
* :c:data:`data_one_body_beta_dm_mo`
|
||||||
|
* :c:data:`data_one_e_dm_alpha_mo`
|
||||||
|
* :c:data:`data_one_e_dm_beta_mo`
|
||||||
* :c:data:`davidson_criterion`
|
* :c:data:`davidson_criterion`
|
||||||
* :c:data:`davidson_sze_max`
|
* :c:data:`davidson_sze_max`
|
||||||
* :c:data:`degree_max_generators`
|
* :c:data:`degree_max_generators`
|
||||||
@ -231,6 +233,7 @@ Index of Providers
|
|||||||
* :c:data:`fock_wee_closed_shell`
|
* :c:data:`fock_wee_closed_shell`
|
||||||
* :c:data:`fps_spf_matrix_ao`
|
* :c:data:`fps_spf_matrix_ao`
|
||||||
* :c:data:`fps_spf_matrix_mo`
|
* :c:data:`fps_spf_matrix_mo`
|
||||||
|
* :c:data:`frozen_orb_scf`
|
||||||
* :c:data:`full_ijkl_bitmask`
|
* :c:data:`full_ijkl_bitmask`
|
||||||
* :c:data:`full_ijkl_bitmask_4`
|
* :c:data:`full_ijkl_bitmask_4`
|
||||||
* :c:data:`gauleg_t2`
|
* :c:data:`gauleg_t2`
|
||||||
@ -433,11 +436,11 @@ Index of Providers
|
|||||||
* :c:data:`n_virt_orb`
|
* :c:data:`n_virt_orb`
|
||||||
* :c:data:`n_virt_orb_allocate`
|
* :c:data:`n_virt_orb_allocate`
|
||||||
* :c:data:`no_ivvv_integrals`
|
* :c:data:`no_ivvv_integrals`
|
||||||
* :c:data:`no_oa_or_av_opt`
|
|
||||||
* :c:data:`no_vvv_integrals`
|
* :c:data:`no_vvv_integrals`
|
||||||
* :c:data:`no_vvvv_integrals`
|
* :c:data:`no_vvvv_integrals`
|
||||||
* :c:data:`nproc`
|
* :c:data:`nproc`
|
||||||
* :c:data:`nthreads_davidson`
|
* :c:data:`nthreads_davidson`
|
||||||
|
* :c:data:`nthreads_pt2`
|
||||||
* :c:data:`nucl_aos`
|
* :c:data:`nucl_aos`
|
||||||
* :c:data:`nucl_aos_transposed`
|
* :c:data:`nucl_aos_transposed`
|
||||||
* :c:data:`nucl_charge`
|
* :c:data:`nucl_charge`
|
||||||
@ -468,9 +471,11 @@ Index of Providers
|
|||||||
* :c:data:`one_body_dm_mo_alpha`
|
* :c:data:`one_body_dm_mo_alpha`
|
||||||
* :c:data:`one_body_dm_mo_alpha_average`
|
* :c:data:`one_body_dm_mo_alpha_average`
|
||||||
* :c:data:`one_body_dm_mo_alpha_for_dft`
|
* :c:data:`one_body_dm_mo_alpha_for_dft`
|
||||||
|
* :c:data:`one_body_dm_mo_alpha_one_det`
|
||||||
* :c:data:`one_body_dm_mo_beta`
|
* :c:data:`one_body_dm_mo_beta`
|
||||||
* :c:data:`one_body_dm_mo_beta_average`
|
* :c:data:`one_body_dm_mo_beta_average`
|
||||||
* :c:data:`one_body_dm_mo_beta_for_dft`
|
* :c:data:`one_body_dm_mo_beta_for_dft`
|
||||||
|
* :c:data:`one_body_dm_mo_beta_one_det`
|
||||||
* :c:data:`one_body_dm_mo_diff`
|
* :c:data:`one_body_dm_mo_diff`
|
||||||
* :c:data:`one_body_dm_mo_for_dft`
|
* :c:data:`one_body_dm_mo_for_dft`
|
||||||
* :c:data:`one_body_dm_mo_spin_index`
|
* :c:data:`one_body_dm_mo_spin_index`
|
||||||
@ -484,6 +489,33 @@ Index of Providers
|
|||||||
* :c:data:`one_dm_and_grad_alpha_in_r`
|
* :c:data:`one_dm_and_grad_alpha_in_r`
|
||||||
* :c:data:`one_dm_and_grad_beta_in_r`
|
* :c:data:`one_dm_and_grad_beta_in_r`
|
||||||
* :c:data:`one_dm_beta_in_r`
|
* :c:data:`one_dm_beta_in_r`
|
||||||
|
* :c:data:`one_e_dm_alpha_ao_for_dft`
|
||||||
|
* :c:data:`one_e_dm_alpha_at_r`
|
||||||
|
* :c:data:`one_e_dm_alpha_in_r`
|
||||||
|
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
||||||
|
* :c:data:`one_e_dm_and_grad_beta_in_r`
|
||||||
|
* :c:data:`one_e_dm_ao_alpha`
|
||||||
|
* :c:data:`one_e_dm_ao_beta`
|
||||||
|
* :c:data:`one_e_dm_average_mo_for_dft`
|
||||||
|
* :c:data:`one_e_dm_beta_ao_for_dft`
|
||||||
|
* :c:data:`one_e_dm_beta_at_r`
|
||||||
|
* :c:data:`one_e_dm_beta_in_r`
|
||||||
|
* :c:data:`one_e_dm_dagger_mo_spin_index`
|
||||||
|
* :c:data:`one_e_dm_mo`
|
||||||
|
* :c:data:`one_e_dm_mo_alpha`
|
||||||
|
* :c:data:`one_e_dm_mo_alpha_average`
|
||||||
|
* :c:data:`one_e_dm_mo_alpha_for_dft`
|
||||||
|
* :c:data:`one_e_dm_mo_beta`
|
||||||
|
* :c:data:`one_e_dm_mo_beta_average`
|
||||||
|
* :c:data:`one_e_dm_mo_beta_for_dft`
|
||||||
|
* :c:data:`one_e_dm_mo_diff`
|
||||||
|
* :c:data:`one_e_dm_mo_for_dft`
|
||||||
|
* :c:data:`one_e_dm_mo_spin_index`
|
||||||
|
* :c:data:`one_e_energy`
|
||||||
|
* :c:data:`one_e_grad_2_dm_alpha_at_r`
|
||||||
|
* :c:data:`one_e_grad_2_dm_beta_at_r`
|
||||||
|
* :c:data:`one_e_spin_density_ao`
|
||||||
|
* :c:data:`one_e_spin_density_mo`
|
||||||
* :c:data:`one_electron_energy`
|
* :c:data:`one_electron_energy`
|
||||||
* :c:data:`only_expected_s2`
|
* :c:data:`only_expected_s2`
|
||||||
* :c:data:`output_cpu_time_0`
|
* :c:data:`output_cpu_time_0`
|
||||||
@ -1110,6 +1142,7 @@ Index of Subroutines/Functions
|
|||||||
* :c:func:`mo_as_svd_vectors_of_mo_matrix`
|
* :c:func:`mo_as_svd_vectors_of_mo_matrix`
|
||||||
* :c:func:`mo_as_svd_vectors_of_mo_matrix_eig`
|
* :c:func:`mo_as_svd_vectors_of_mo_matrix_eig`
|
||||||
* :c:func:`mo_to_ao`
|
* :c:func:`mo_to_ao`
|
||||||
|
* :c:func:`mo_to_ao_no_overlap`
|
||||||
* :c:func:`mo_two_e_integral`
|
* :c:func:`mo_two_e_integral`
|
||||||
* :c:func:`mo_two_e_integral_erf`
|
* :c:func:`mo_two_e_integral_erf`
|
||||||
* :c:func:`mo_two_e_integrals_erf_index`
|
* :c:func:`mo_two_e_integrals_erf_index`
|
||||||
@ -1213,8 +1246,9 @@ Index of Subroutines/Functions
|
|||||||
* :c:func:`read_dets`
|
* :c:func:`read_dets`
|
||||||
* :c:func:`recentered_poly2`
|
* :c:func:`recentered_poly2`
|
||||||
* :c:func:`remove_duplicates_in_psi_det`
|
* :c:func:`remove_duplicates_in_psi_det`
|
||||||
|
* :c:func:`remove_duplicates_in_selection_buffer`
|
||||||
* :c:func:`remove_small_contributions`
|
* :c:func:`remove_small_contributions`
|
||||||
* :c:func:`reorder_active_orb`
|
* :c:func:`reorder_core_orb`
|
||||||
* :c:func:`repeat_all_e_corr`
|
* :c:func:`repeat_all_e_corr`
|
||||||
* :c:func:`reset_zmq_addresses`
|
* :c:func:`reset_zmq_addresses`
|
||||||
* :c:func:`resident_memory`
|
* :c:func:`resident_memory`
|
||||||
@ -1252,6 +1286,7 @@ Index of Subroutines/Functions
|
|||||||
* :c:func:`save_natorb`
|
* :c:func:`save_natorb`
|
||||||
* :c:func:`save_natural_mos`
|
* :c:func:`save_natural_mos`
|
||||||
* :c:func:`save_one_body_dm`
|
* :c:func:`save_one_body_dm`
|
||||||
|
* :c:func:`save_one_e_dm`
|
||||||
* :c:func:`save_ortho_mos`
|
* :c:func:`save_ortho_mos`
|
||||||
* :c:func:`save_ref_determinant`
|
* :c:func:`save_ref_determinant`
|
||||||
* :c:func:`save_wavefunction`
|
* :c:func:`save_wavefunction`
|
||||||
@ -1291,6 +1326,7 @@ Index of Subroutines/Functions
|
|||||||
* :c:func:`tamiser`
|
* :c:func:`tamiser`
|
||||||
* :c:func:`task_done_to_taskserver`
|
* :c:func:`task_done_to_taskserver`
|
||||||
* :c:func:`tasks_done_to_taskserver`
|
* :c:func:`tasks_done_to_taskserver`
|
||||||
|
* :c:func:`test_det`
|
||||||
* :c:func:`testteethbuilding`
|
* :c:func:`testteethbuilding`
|
||||||
* :c:func:`total_memory`
|
* :c:func:`total_memory`
|
||||||
* :c:func:`two_e_integrals_index`
|
* :c:func:`two_e_integrals_index`
|
||||||
|
@ -5,6 +5,8 @@ configure
|
|||||||
|
|
||||||
.. program:: configure
|
.. program:: configure
|
||||||
|
|
||||||
|
Program that can either configure the compilations options and download/install external dependencies (see the installation description).
|
||||||
|
|
||||||
Usage
|
Usage
|
||||||
-----
|
-----
|
||||||
|
|
||||||
|
@ -7,7 +7,7 @@ Working with external plugins
|
|||||||
plugins need to be downloaded and installed in the ``$QP_ROOT/plugins``
|
plugins need to be downloaded and installed in the ``$QP_ROOT/plugins``
|
||||||
directory.
|
directory.
|
||||||
|
|
||||||
Plugins are usually hosted in external repositories. To dowload a plugin,
|
Plugins are usually hosted in external repositories. To download a plugin,
|
||||||
the remote repository needs to be downloaded, and the plugins of the
|
the remote repository needs to be downloaded, and the plugins of the
|
||||||
repository can be selected for installation.
|
repository can be selected for installation.
|
||||||
|
|
||||||
@ -47,5 +47,5 @@ To remove the module, run
|
|||||||
qp_plugins uninstall ext_module
|
qp_plugins uninstall ext_module
|
||||||
|
|
||||||
|
|
||||||
|
For a more detailed explanation and an example, see :ref:`qp_plugins`.
|
||||||
|
|
||||||
|
@ -6,7 +6,7 @@ qp_plugins
|
|||||||
|
|
||||||
.. program:: qp_plugins
|
.. program:: qp_plugins
|
||||||
|
|
||||||
This command deals with all external plugings of |qp|. Plugin repositories can
|
This command deals with all external plugins of |qp|. Plugin repositories can
|
||||||
be downloaded, and the plugins in these repositories can be
|
be downloaded, and the plugins in these repositories can be
|
||||||
installed/uninstalled of created.
|
installed/uninstalled of created.
|
||||||
|
|
||||||
@ -62,3 +62,49 @@ Usage
|
|||||||
Specify in which repository the new plugin will be created.
|
Specify in which repository the new plugin will be created.
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
Example
|
||||||
|
-------
|
||||||
|
|
||||||
|
Let us download, install and compile some specific external plugins from `<https://gitlab.com/eginer/qp_plugins_eginer>`_ .
|
||||||
|
|
||||||
|
|
||||||
|
First, download the git repo associated to these plugins. To do so, first go to the `plugins` directory in the |QP| and execute:
|
||||||
|
|
||||||
|
.. code:: bash
|
||||||
|
|
||||||
|
qp_plugins download https://gitlab.com/eginer/qp_plugins_eginer
|
||||||
|
|
||||||
|
|
||||||
|
This will create in the directory `plugins` a local copy of the git repo located at the URL you indicated.
|
||||||
|
Then, go in `qp_plugins_eginer/stable/`
|
||||||
|
|
||||||
|
.. code:: bash
|
||||||
|
|
||||||
|
cd qp_plugins_eginer/stable/
|
||||||
|
|
||||||
|
|
||||||
|
In the directory `stable`, there are many directories which all correspond to a specific plugin that have been developed
|
||||||
|
by the person in charge of the git repo. All these plugins might use some global variables and routines contained
|
||||||
|
in the core modules of the |QP|.
|
||||||
|
|
||||||
|
|
||||||
|
Now let us install the plugin `rsdft_cipsi`:
|
||||||
|
|
||||||
|
.. code:: bash
|
||||||
|
|
||||||
|
qp_plugins install rsdft_cipsi
|
||||||
|
|
||||||
|
This will link this directory to the |QP| which means that when the code will be compiled, this plugin will be compiled to and therefore
|
||||||
|
all the executables/scripts/input keywords contained in this module will be available as if there were part of the core of the |QP|.
|
||||||
|
|
||||||
|
|
||||||
|
Then, to compile the new plugin, just recompile the |QP| as usual by going at the root of the |QP| directory:
|
||||||
|
|
||||||
|
.. code:: bash
|
||||||
|
|
||||||
|
cd $QP_ROOT
|
||||||
|
ninja
|
||||||
|
|
||||||
|
Then, if you go back to the plugin directory you just installed, you should see all the executables/scripts which have been created and
|
||||||
|
which are now available with the `qp_run` command.
|
||||||
|
25
scripts/qp_bitmasks.py
Normal file → Executable file
25
scripts/qp_bitmasks.py
Normal file → Executable file
@ -24,7 +24,7 @@ def int_to_string(s):
|
|||||||
"""
|
"""
|
||||||
assert type(s) in (int, long)
|
assert type(s) in (int, long)
|
||||||
assert s>=0
|
assert s>=0
|
||||||
return str(s) if s in (0,1) else int_to_string(s>>1) + str(s&1)
|
return '{s:0b}'.format(s=s)
|
||||||
|
|
||||||
|
|
||||||
def string_to_bitmask(s,bit_kind_size=BIT_KIND_SIZE):
|
def string_to_bitmask(s,bit_kind_size=BIT_KIND_SIZE):
|
||||||
@ -63,15 +63,9 @@ def int_to_bitmask(s,bit_kind_size=BIT_KIND_SIZE):
|
|||||||
>>>
|
>>>
|
||||||
"""
|
"""
|
||||||
assert type(s) in (int, long)
|
assert type(s) in (int, long)
|
||||||
if s>=0:
|
if s < 0:
|
||||||
s = int_to_string(s)
|
s = s + (1 << bit_kind_size)
|
||||||
result = string_to_bitmask( s, bit_kind_size )
|
return ['{s:0{width}b}'.format(s=s,width=bit_kind_size)]
|
||||||
else:
|
|
||||||
s = int_to_string(-s-1)
|
|
||||||
result = string_to_bitmask( s, bit_kind_size )
|
|
||||||
result = [ x.replace('1','.').replace('0','1').replace('.','0') for x in result ]
|
|
||||||
return result
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
class BitMask(object):
|
class BitMask(object):
|
||||||
@ -102,9 +96,9 @@ class BitMask(object):
|
|||||||
self.bit_kind_size = bit_kind_size
|
self.bit_kind_size = bit_kind_size
|
||||||
self._data_int = l
|
self._data_int = l
|
||||||
|
|
||||||
def get_N_int(self):
|
@property
|
||||||
|
def N_int(self):
|
||||||
return len(self._data_int)
|
return len(self._data_int)
|
||||||
N_int = property(fget=get_N_int)
|
|
||||||
|
|
||||||
def __getitem__(self,i):
|
def __getitem__(self,i):
|
||||||
return self._data_int[i]
|
return self._data_int[i]
|
||||||
@ -126,7 +120,12 @@ class BitMask(object):
|
|||||||
result += int_to_bitmask(i,bit_kind_size=self.bit_kind_size)
|
result += int_to_bitmask(i,bit_kind_size=self.bit_kind_size)
|
||||||
return str(result)
|
return str(result)
|
||||||
|
|
||||||
|
def excitation_degree(l_a,l_b):
|
||||||
|
'''
|
||||||
|
excitation_degree([895],[959])
|
||||||
|
>> 1
|
||||||
|
'''
|
||||||
|
return sum(bin(a ^ b).count("1") for a,b in zip(l_a,l_b) ) // 2
|
||||||
|
|
||||||
if __name__ == '__main__':
|
if __name__ == '__main__':
|
||||||
import doctest
|
import doctest
|
||||||
|
@ -90,6 +90,8 @@ def main(arguments):
|
|||||||
f.write(f_new)
|
f.write(f_new)
|
||||||
|
|
||||||
print "Done"
|
print "Done"
|
||||||
|
with open( os.path.join(QP_ROOT,"REPLACE"), 'a') as f:
|
||||||
|
print >>f, "qp_name "+" ".join(sys.argv[1:])
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
@ -10,16 +10,16 @@ doc: Projected energy computed with the wave function
|
|||||||
interface: ezfio, provider
|
interface: ezfio, provider
|
||||||
size: (determinants.n_states)
|
size: (determinants.n_states)
|
||||||
|
|
||||||
[data_one_body_alpha_dm_mo]
|
[data_one_e_dm_alpha_mo]
|
||||||
interface: ezfio, provider
|
interface: ezfio, provider
|
||||||
doc: Alpha one body density matrix on the MO basis computed with the wave function
|
doc: Alpha one body density matrix on the |MO| basis computed with the wave function
|
||||||
type: double precision
|
type: double precision
|
||||||
size: (mo_basis.mo_num,mo_basis.mo_num,determinants.n_states)
|
size: (mo_basis.mo_num,mo_basis.mo_num,determinants.n_states)
|
||||||
|
|
||||||
|
|
||||||
[data_one_body_beta_dm_mo]
|
[data_one_e_dm_beta_mo]
|
||||||
interface: ezfio, provider
|
interface: ezfio, provider
|
||||||
doc: Beta one body density matrix on the MO basis computed with the wave function
|
doc: Beta one body density matrix on the |MO| basis computed with the wave function
|
||||||
type: double precision
|
type: double precision
|
||||||
size: (mo_basis.mo_num,mo_basis.mo_num,determinants.n_states)
|
size: (mo_basis.mo_num,mo_basis.mo_num,determinants.n_states)
|
||||||
|
|
||||||
|
@ -12,7 +12,7 @@ on the density in order to speed up convergence.
|
|||||||
|
|
||||||
The main providers of that module are:
|
The main providers of that module are:
|
||||||
|
|
||||||
* `data_one_body_alpha_dm_mo` and `data_one_body_beta_dm_mo` which are the
|
* `data_one_e_dm_alpha_mo` and `data_one_e_dm_beta_mo` which are the
|
||||||
one-body alpha and beta densities which are necessary read from the EZFIO
|
one-body alpha and beta densities which are necessary read from the EZFIO
|
||||||
folder.
|
folder.
|
||||||
|
|
||||||
|
@ -1,77 +1,95 @@
|
|||||||
BEGIN_PROVIDER [double precision, one_body_dm_mo_alpha_for_dft, (mo_num,mo_num, N_states)]
|
BEGIN_PROVIDER [double precision, one_e_dm_mo_alpha_for_dft, (mo_num,mo_num, N_states)]
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! density matrix for alpha electrons in the MO basis used for all DFT calculations based on the density
|
! density matrix for alpha electrons in the MO basis used for all DFT calculations based on the density
|
||||||
END_DOC
|
END_DOC
|
||||||
double precision :: delta_alpha(mo_num,mo_num,N_states)
|
double precision :: delta_alpha(mo_num,mo_num,N_states)
|
||||||
if(density_for_dft .EQ. "damping_rs_dft")then
|
if(density_for_dft .EQ. "damping_rs_dft")then
|
||||||
delta_alpha = one_body_dm_mo_alpha - data_one_body_alpha_dm_mo
|
delta_alpha = one_e_dm_mo_alpha - data_one_e_dm_alpha_mo
|
||||||
one_body_dm_mo_alpha_for_dft = data_one_body_alpha_dm_mo + damping_for_rs_dft * delta_alpha
|
one_e_dm_mo_alpha_for_dft = data_one_e_dm_alpha_mo + damping_for_rs_dft * delta_alpha
|
||||||
else if (density_for_dft .EQ. "input_density")then
|
else if (density_for_dft .EQ. "input_density")then
|
||||||
one_body_dm_mo_alpha_for_dft = data_one_body_alpha_dm_mo
|
one_e_dm_mo_alpha_for_dft = data_one_e_dm_alpha_mo
|
||||||
else if (density_for_dft .EQ. "WFT")then
|
else if (density_for_dft .EQ. "WFT")then
|
||||||
provide mo_coef
|
provide mo_coef
|
||||||
one_body_dm_mo_alpha_for_dft = one_body_dm_mo_alpha
|
one_e_dm_mo_alpha_for_dft = one_e_dm_mo_alpha
|
||||||
|
else if (density_for_dft .EQ. "KS")then
|
||||||
|
provide mo_coef
|
||||||
|
one_e_dm_mo_alpha_for_dft = one_body_dm_mo_alpha_one_det
|
||||||
endif
|
endif
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
BEGIN_PROVIDER [double precision, one_body_dm_mo_beta_for_dft, (mo_num,mo_num, N_states)]
|
BEGIN_PROVIDER [double precision, one_e_dm_mo_beta_for_dft, (mo_num,mo_num, N_states)]
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! density matrix for beta electrons in the MO basis used for all DFT calculations based on the density
|
! density matrix for beta electrons in the MO basis used for all DFT calculations based on the density
|
||||||
END_DOC
|
END_DOC
|
||||||
double precision :: delta_beta(mo_num,mo_num,N_states)
|
double precision :: delta_beta(mo_num,mo_num,N_states)
|
||||||
if(density_for_dft .EQ. "damping_rs_dft")then
|
if(density_for_dft .EQ. "damping_rs_dft")then
|
||||||
delta_beta = one_body_dm_mo_beta - data_one_body_beta_dm_mo
|
delta_beta = one_e_dm_mo_beta - data_one_e_dm_beta_mo
|
||||||
one_body_dm_mo_beta_for_dft = data_one_body_beta_dm_mo + damping_for_rs_dft * delta_beta
|
one_e_dm_mo_beta_for_dft = data_one_e_dm_beta_mo + damping_for_rs_dft * delta_beta
|
||||||
else if (density_for_dft .EQ. "input_density")then
|
else if (density_for_dft .EQ. "input_density")then
|
||||||
one_body_dm_mo_beta_for_dft = data_one_body_beta_dm_mo
|
one_e_dm_mo_beta_for_dft = data_one_e_dm_beta_mo
|
||||||
else if (density_for_dft .EQ. "WFT")then
|
else if (density_for_dft .EQ. "WFT")then
|
||||||
provide mo_coef
|
provide mo_coef
|
||||||
one_body_dm_mo_beta_for_dft = one_body_dm_mo_beta
|
one_e_dm_mo_beta_for_dft = one_e_dm_mo_beta
|
||||||
|
else if (density_for_dft .EQ. "KS")then
|
||||||
|
provide mo_coef
|
||||||
|
one_e_dm_mo_beta_for_dft = one_body_dm_mo_beta_one_det
|
||||||
endif
|
endif
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
BEGIN_PROVIDER [double precision, one_body_dm_mo_for_dft, (mo_num,mo_num, N_states)]
|
BEGIN_PROVIDER [double precision, one_e_dm_mo_for_dft, (mo_num,mo_num, N_states)]
|
||||||
implicit none
|
implicit none
|
||||||
one_body_dm_mo_for_dft = one_body_dm_mo_beta_for_dft + one_body_dm_mo_alpha_for_dft
|
one_e_dm_mo_for_dft = one_e_dm_mo_beta_for_dft + one_e_dm_mo_alpha_for_dft
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
BEGIN_PROVIDER [double precision, one_body_dm_average_mo_for_dft, (mo_num,mo_num)]
|
BEGIN_PROVIDER [double precision, one_e_dm_average_mo_for_dft, (mo_num,mo_num)]
|
||||||
implicit none
|
implicit none
|
||||||
integer :: i
|
integer :: i
|
||||||
one_body_dm_average_mo_for_dft = 0.d0
|
one_e_dm_average_mo_for_dft = 0.d0
|
||||||
do i = 1, N_states
|
do i = 1, N_states
|
||||||
one_body_dm_average_mo_for_dft(:,:) += one_body_dm_mo_for_dft(:,:,i) * state_average_weight(i)
|
one_e_dm_average_mo_for_dft(:,:) += one_e_dm_mo_for_dft(:,:,i) * state_average_weight(i)
|
||||||
enddo
|
enddo
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, one_body_dm_alpha_ao_for_dft, (ao_num,ao_num,N_states) ]
|
BEGIN_PROVIDER [ double precision, one_e_dm_alpha_ao_for_dft, (ao_num,ao_num,N_states) ]
|
||||||
&BEGIN_PROVIDER [ double precision, one_body_dm_beta_ao_for_dft, (ao_num,ao_num,N_states) ]
|
&BEGIN_PROVIDER [ double precision, one_e_dm_beta_ao_for_dft, (ao_num,ao_num,N_states) ]
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! one body density matrix on the AO basis based on one_body_dm_mo_alpha_for_dft
|
! one body density matrix on the AO basis based on one_e_dm_mo_alpha_for_dft
|
||||||
END_DOC
|
END_DOC
|
||||||
implicit none
|
implicit none
|
||||||
integer :: i,j,k,l,istate
|
integer :: istate
|
||||||
double precision :: mo_alpha,mo_beta
|
double precision :: mo_alpha,mo_beta
|
||||||
|
|
||||||
one_body_dm_alpha_ao_for_dft = 0.d0
|
one_e_dm_alpha_ao_for_dft = 0.d0
|
||||||
one_body_dm_beta_ao_for_dft = 0.d0
|
one_e_dm_beta_ao_for_dft = 0.d0
|
||||||
do k = 1, ao_num
|
|
||||||
do l = 1, ao_num
|
|
||||||
do i = 1, mo_num
|
|
||||||
do j = 1, mo_num
|
|
||||||
do istate = 1, N_states
|
do istate = 1, N_states
|
||||||
mo_alpha = one_body_dm_mo_alpha_for_dft(j,i,istate)
|
call mo_to_ao_no_overlap( one_e_dm_mo_alpha_for_dft(1,1,istate), &
|
||||||
mo_beta = one_body_dm_mo_beta_for_dft(j,i,istate)
|
size(one_e_dm_mo_alpha_for_dft,1), &
|
||||||
one_body_dm_alpha_ao_for_dft(l,k,istate) += mo_coef(k,i) * mo_coef(l,j) * mo_alpha
|
one_e_dm_alpha_ao_for_dft(1,1,istate), &
|
||||||
one_body_dm_beta_ao_for_dft(l,k,istate) += mo_coef(k,i) * mo_coef(l,j) * mo_beta
|
size(one_e_dm_alpha_ao_for_dft,1) )
|
||||||
enddo
|
call mo_to_ao_no_overlap( one_e_dm_mo_beta_for_dft(1,1,istate), &
|
||||||
enddo
|
size(one_e_dm_mo_beta_for_dft,1), &
|
||||||
enddo
|
one_e_dm_beta_ao_for_dft(1,1,istate), &
|
||||||
enddo
|
size(one_e_dm_beta_ao_for_dft,1) )
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [double precision, one_body_dm_mo_alpha_one_det, (mo_num,mo_num, N_states)]
|
||||||
|
&BEGIN_PROVIDER [double precision, one_body_dm_mo_beta_one_det, (mo_num,mo_num, N_states)]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! One body density matrix on the |MO| basis for a single determinant
|
||||||
|
END_DOC
|
||||||
|
integer :: i
|
||||||
|
one_body_dm_mo_alpha_one_det = 0.d0
|
||||||
|
one_body_dm_mo_beta_one_det = 0.d0
|
||||||
|
do i =1, elec_alpha_num
|
||||||
|
one_body_dm_mo_alpha_one_det(i,i, 1:N_states) = 1.d0
|
||||||
|
enddo
|
||||||
|
do i =1, elec_beta_num
|
||||||
|
one_body_dm_mo_beta_one_det(i,i, 1:N_states) = 1.d0
|
||||||
|
enddo
|
||||||
|
END_PROVIDER
|
||||||
|
@ -1,19 +1,19 @@
|
|||||||
BEGIN_PROVIDER [ double precision, one_body_dm_mo_alpha_average, (mo_num,mo_num) ]
|
BEGIN_PROVIDER [ double precision, one_e_dm_mo_alpha_average, (mo_num,mo_num) ]
|
||||||
&BEGIN_PROVIDER [ double precision, one_body_dm_mo_beta_average, (mo_num,mo_num) ]
|
&BEGIN_PROVIDER [ double precision, one_e_dm_mo_beta_average, (mo_num,mo_num) ]
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! $\alpha$ and $\beta$ one-body density matrix for each state
|
! $\alpha$ and $\beta$ one-body density matrix for each state
|
||||||
END_DOC
|
END_DOC
|
||||||
integer :: i
|
integer :: i
|
||||||
one_body_dm_mo_alpha_average = 0.d0
|
one_e_dm_mo_alpha_average = 0.d0
|
||||||
one_body_dm_mo_beta_average = 0.d0
|
one_e_dm_mo_beta_average = 0.d0
|
||||||
do i = 1,N_states
|
do i = 1,N_states
|
||||||
one_body_dm_mo_alpha_average(:,:) += one_body_dm_mo_alpha(:,:,i) * state_average_weight(i)
|
one_e_dm_mo_alpha_average(:,:) += one_e_dm_mo_alpha(:,:,i) * state_average_weight(i)
|
||||||
one_body_dm_mo_beta_average(:,:) += one_body_dm_mo_beta(:,:,i) * state_average_weight(i)
|
one_e_dm_mo_beta_average(:,:) += one_e_dm_mo_beta(:,:,i) * state_average_weight(i)
|
||||||
enddo
|
enddo
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, one_body_dm_mo_diff, (mo_num,mo_num,2:N_states) ]
|
BEGIN_PROVIDER [ double precision, one_e_dm_mo_diff, (mo_num,mo_num,2:N_states) ]
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Difference of the one-body density matrix with respect to the ground state
|
! Difference of the one-body density matrix with respect to the ground state
|
||||||
@ -23,9 +23,9 @@ BEGIN_PROVIDER [ double precision, one_body_dm_mo_diff, (mo_num,mo_num,2:N_state
|
|||||||
do istate=2,N_states
|
do istate=2,N_states
|
||||||
do j=1,mo_num
|
do j=1,mo_num
|
||||||
do i=1,mo_num
|
do i=1,mo_num
|
||||||
one_body_dm_mo_diff(i,j,istate) = &
|
one_e_dm_mo_diff(i,j,istate) = &
|
||||||
one_body_dm_mo_alpha(i,j,istate) - one_body_dm_mo_alpha(i,j,1) +&
|
one_e_dm_mo_alpha(i,j,istate) - one_e_dm_mo_alpha(i,j,1) +&
|
||||||
one_body_dm_mo_beta (i,j,istate) - one_body_dm_mo_beta (i,j,1)
|
one_e_dm_mo_beta (i,j,istate) - one_e_dm_mo_beta (i,j,1)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
@ -33,14 +33,14 @@ BEGIN_PROVIDER [ double precision, one_body_dm_mo_diff, (mo_num,mo_num,2:N_state
|
|||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, one_body_dm_mo_spin_index, (mo_num,mo_num,N_states,2) ]
|
BEGIN_PROVIDER [ double precision, one_e_dm_mo_spin_index, (mo_num,mo_num,N_states,2) ]
|
||||||
implicit none
|
implicit none
|
||||||
integer :: i,j,ispin,istate
|
integer :: i,j,ispin,istate
|
||||||
ispin = 1
|
ispin = 1
|
||||||
do istate = 1, N_states
|
do istate = 1, N_states
|
||||||
do j = 1, mo_num
|
do j = 1, mo_num
|
||||||
do i = 1, mo_num
|
do i = 1, mo_num
|
||||||
one_body_dm_mo_spin_index(i,j,istate,ispin) = one_body_dm_mo_alpha(i,j,istate)
|
one_e_dm_mo_spin_index(i,j,istate,ispin) = one_e_dm_mo_alpha(i,j,istate)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
@ -49,7 +49,7 @@ BEGIN_PROVIDER [ double precision, one_body_dm_mo_spin_index, (mo_num,mo_num,N_s
|
|||||||
do istate = 1, N_states
|
do istate = 1, N_states
|
||||||
do j = 1, mo_num
|
do j = 1, mo_num
|
||||||
do i = 1, mo_num
|
do i = 1, mo_num
|
||||||
one_body_dm_mo_spin_index(i,j,istate,ispin) = one_body_dm_mo_beta(i,j,istate)
|
one_e_dm_mo_spin_index(i,j,istate,ispin) = one_e_dm_mo_beta(i,j,istate)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
@ -57,16 +57,16 @@ BEGIN_PROVIDER [ double precision, one_body_dm_mo_spin_index, (mo_num,mo_num,N_s
|
|||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, one_body_dm_dagger_mo_spin_index, (mo_num,mo_num,N_states,2) ]
|
BEGIN_PROVIDER [ double precision, one_e_dm_dagger_mo_spin_index, (mo_num,mo_num,N_states,2) ]
|
||||||
implicit none
|
implicit none
|
||||||
integer :: i,j,ispin,istate
|
integer :: i,j,ispin,istate
|
||||||
ispin = 1
|
ispin = 1
|
||||||
do istate = 1, N_states
|
do istate = 1, N_states
|
||||||
do j = 1, mo_num
|
do j = 1, mo_num
|
||||||
one_body_dm_dagger_mo_spin_index(j,j,istate,ispin) = 1 - one_body_dm_mo_alpha(j,j,istate)
|
one_e_dm_dagger_mo_spin_index(j,j,istate,ispin) = 1 - one_e_dm_mo_alpha(j,j,istate)
|
||||||
do i = j+1, mo_num
|
do i = j+1, mo_num
|
||||||
one_body_dm_dagger_mo_spin_index(i,j,istate,ispin) = -one_body_dm_mo_alpha(i,j,istate)
|
one_e_dm_dagger_mo_spin_index(i,j,istate,ispin) = -one_e_dm_mo_alpha(i,j,istate)
|
||||||
one_body_dm_dagger_mo_spin_index(j,i,istate,ispin) = -one_body_dm_mo_alpha(i,j,istate)
|
one_e_dm_dagger_mo_spin_index(j,i,istate,ispin) = -one_e_dm_mo_alpha(i,j,istate)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
@ -74,18 +74,18 @@ BEGIN_PROVIDER [ double precision, one_body_dm_dagger_mo_spin_index, (mo_num,mo_
|
|||||||
ispin = 2
|
ispin = 2
|
||||||
do istate = 1, N_states
|
do istate = 1, N_states
|
||||||
do j = 1, mo_num
|
do j = 1, mo_num
|
||||||
one_body_dm_dagger_mo_spin_index(j,j,istate,ispin) = 1 - one_body_dm_mo_beta(j,j,istate)
|
one_e_dm_dagger_mo_spin_index(j,j,istate,ispin) = 1 - one_e_dm_mo_beta(j,j,istate)
|
||||||
do i = j+1, mo_num
|
do i = j+1, mo_num
|
||||||
one_body_dm_dagger_mo_spin_index(i,j,istate,ispin) = -one_body_dm_mo_beta(i,j,istate)
|
one_e_dm_dagger_mo_spin_index(i,j,istate,ispin) = -one_e_dm_mo_beta(i,j,istate)
|
||||||
one_body_dm_dagger_mo_spin_index(j,i,istate,ispin) = -one_body_dm_mo_beta(i,j,istate)
|
one_e_dm_dagger_mo_spin_index(j,i,istate,ispin) = -one_e_dm_mo_beta(i,j,istate)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, one_body_dm_mo_alpha, (mo_num,mo_num,N_states) ]
|
BEGIN_PROVIDER [ double precision, one_e_dm_mo_alpha, (mo_num,mo_num,N_states) ]
|
||||||
&BEGIN_PROVIDER [ double precision, one_body_dm_mo_beta, (mo_num,mo_num,N_states) ]
|
&BEGIN_PROVIDER [ double precision, one_e_dm_mo_beta, (mo_num,mo_num,N_states) ]
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! $\alpha$ and $\beta$ one-body density matrix for each state
|
! $\alpha$ and $\beta$ one-body density matrix for each state
|
||||||
@ -103,13 +103,13 @@ END_PROVIDER
|
|||||||
|
|
||||||
PROVIDE psi_det
|
PROVIDE psi_det
|
||||||
|
|
||||||
one_body_dm_mo_alpha = 0.d0
|
one_e_dm_mo_alpha = 0.d0
|
||||||
one_body_dm_mo_beta = 0.d0
|
one_e_dm_mo_beta = 0.d0
|
||||||
!$OMP PARALLEL DEFAULT(NONE) &
|
!$OMP PARALLEL DEFAULT(NONE) &
|
||||||
!$OMP PRIVATE(j,k,k_a,k_b,l,m,occ,ck, cl, ckl,phase,h1,h2,p1,p2,s1,s2, degree,exc,&
|
!$OMP PRIVATE(j,k,k_a,k_b,l,m,occ,ck, cl, ckl,phase,h1,h2,p1,p2,s1,s2, degree,exc,&
|
||||||
!$OMP tmp_a, tmp_b, n_occ, krow, kcol, lrow, lcol, tmp_det, tmp_det2)&
|
!$OMP tmp_a, tmp_b, n_occ, krow, kcol, lrow, lcol, tmp_det, tmp_det2)&
|
||||||
!$OMP SHARED(psi_det,psi_coef,N_int,N_states,elec_alpha_num, &
|
!$OMP SHARED(psi_det,psi_coef,N_int,N_states,elec_alpha_num, &
|
||||||
!$OMP elec_beta_num,one_body_dm_mo_alpha,one_body_dm_mo_beta,N_det,&
|
!$OMP elec_beta_num,one_e_dm_mo_alpha,one_e_dm_mo_beta,N_det,&
|
||||||
!$OMP mo_num,psi_bilinear_matrix_rows,psi_bilinear_matrix_columns,&
|
!$OMP mo_num,psi_bilinear_matrix_rows,psi_bilinear_matrix_columns,&
|
||||||
!$OMP psi_bilinear_matrix_transp_rows, psi_bilinear_matrix_transp_columns,&
|
!$OMP psi_bilinear_matrix_transp_rows, psi_bilinear_matrix_transp_columns,&
|
||||||
!$OMP psi_bilinear_matrix_order_reverse, psi_det_alpha_unique, psi_det_beta_unique,&
|
!$OMP psi_bilinear_matrix_order_reverse, psi_det_alpha_unique, psi_det_beta_unique,&
|
||||||
@ -168,7 +168,7 @@ END_PROVIDER
|
|||||||
!$OMP END DO NOWAIT
|
!$OMP END DO NOWAIT
|
||||||
|
|
||||||
!$OMP CRITICAL
|
!$OMP CRITICAL
|
||||||
one_body_dm_mo_alpha(:,:,:) = one_body_dm_mo_alpha(:,:,:) + tmp_a(:,:,:)
|
one_e_dm_mo_alpha(:,:,:) = one_e_dm_mo_alpha(:,:,:) + tmp_a(:,:,:)
|
||||||
!$OMP END CRITICAL
|
!$OMP END CRITICAL
|
||||||
deallocate(tmp_a)
|
deallocate(tmp_a)
|
||||||
|
|
||||||
@ -223,7 +223,7 @@ END_PROVIDER
|
|||||||
enddo
|
enddo
|
||||||
!$OMP END DO NOWAIT
|
!$OMP END DO NOWAIT
|
||||||
!$OMP CRITICAL
|
!$OMP CRITICAL
|
||||||
one_body_dm_mo_beta(:,:,:) = one_body_dm_mo_beta(:,:,:) + tmp_b(:,:,:)
|
one_e_dm_mo_beta(:,:,:) = one_e_dm_mo_beta(:,:,:) + tmp_b(:,:,:)
|
||||||
!$OMP END CRITICAL
|
!$OMP END CRITICAL
|
||||||
|
|
||||||
deallocate(tmp_b)
|
deallocate(tmp_b)
|
||||||
@ -231,103 +231,20 @@ END_PROVIDER
|
|||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, one_body_single_double_dm_mo_alpha, (mo_num,mo_num) ]
|
BEGIN_PROVIDER [ double precision, one_e_dm_mo, (mo_num,mo_num) ]
|
||||||
&BEGIN_PROVIDER [ double precision, one_body_single_double_dm_mo_beta, (mo_num,mo_num) ]
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! $\alpha$ and $\beta$ one-body density matrix for each state
|
|
||||||
END_DOC
|
|
||||||
|
|
||||||
integer :: j,k,l,m
|
|
||||||
integer :: occ(N_int*bit_kind_size,2)
|
|
||||||
double precision :: ck, cl, ckl
|
|
||||||
double precision :: phase
|
|
||||||
integer :: h1,h2,p1,p2,s1,s2, degree
|
|
||||||
integer :: exc(0:2,2,2),n_occ_alpha
|
|
||||||
double precision, allocatable :: tmp_a(:,:), tmp_b(:,:)
|
|
||||||
integer :: degree_respect_to_HF_k
|
|
||||||
integer :: degree_respect_to_HF_l
|
|
||||||
|
|
||||||
PROVIDE elec_alpha_num elec_beta_num
|
|
||||||
|
|
||||||
one_body_single_double_dm_mo_alpha = 0.d0
|
|
||||||
one_body_single_double_dm_mo_beta = 0.d0
|
|
||||||
!$OMP PARALLEL DEFAULT(NONE) &
|
|
||||||
!$OMP PRIVATE(j,k,l,m,occ,ck, cl, ckl,phase,h1,h2,p1,p2,s1,s2, degree,exc,&
|
|
||||||
!$OMP tmp_a, tmp_b, n_occ_alpha,degree_respect_to_HF_k,degree_respect_to_HF_l)&
|
|
||||||
!$OMP SHARED(ref_bitmask,psi_det,psi_coef,N_int,N_states,state_average_weight,elec_alpha_num,&
|
|
||||||
!$OMP elec_beta_num,one_body_single_double_dm_mo_alpha,one_body_single_double_dm_mo_beta,N_det,&
|
|
||||||
!$OMP mo_num)
|
|
||||||
allocate(tmp_a(mo_num,mo_num), tmp_b(mo_num,mo_num) )
|
|
||||||
tmp_a = 0.d0
|
|
||||||
tmp_b = 0.d0
|
|
||||||
!$OMP DO SCHEDULE(dynamic)
|
|
||||||
do k=1,N_det
|
|
||||||
call bitstring_to_list(psi_det(1,1,k), occ(1,1), n_occ_alpha, N_int)
|
|
||||||
call bitstring_to_list(psi_det(1,2,k), occ(1,2), n_occ_alpha, N_int)
|
|
||||||
call get_excitation_degree(ref_bitmask,psi_det(1,1,k),degree_respect_to_HF_k,N_int)
|
|
||||||
|
|
||||||
do m=1,N_states
|
|
||||||
ck = psi_coef(k,m)*psi_coef(k,m) * state_average_weight(m)
|
|
||||||
call get_excitation_degree(ref_bitmask,psi_det(1,1,k),degree_respect_to_HF_l,N_int)
|
|
||||||
if(degree_respect_to_HF_l.le.0)then
|
|
||||||
do l=1,elec_alpha_num
|
|
||||||
j = occ(l,1)
|
|
||||||
tmp_a(j,j) += ck
|
|
||||||
enddo
|
|
||||||
do l=1,elec_beta_num
|
|
||||||
j = occ(l,2)
|
|
||||||
tmp_b(j,j) += ck
|
|
||||||
enddo
|
|
||||||
endif
|
|
||||||
enddo
|
|
||||||
do l=1,k-1
|
|
||||||
call get_excitation_degree(ref_bitmask,psi_det(1,1,l),degree_respect_to_HF_l,N_int)
|
|
||||||
if(degree_respect_to_HF_k.ne.0)cycle
|
|
||||||
if(degree_respect_to_HF_l.eq.2.and.degree_respect_to_HF_k.ne.2)cycle
|
|
||||||
call get_excitation_degree(psi_det(1,1,k),psi_det(1,1,l),degree,N_int)
|
|
||||||
if (degree /= 1) then
|
|
||||||
cycle
|
|
||||||
endif
|
|
||||||
call get_mono_excitation(psi_det(1,1,k),psi_det(1,1,l),exc,phase,N_int)
|
|
||||||
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
|
|
||||||
do m=1,N_states
|
|
||||||
ckl = psi_coef(k,m) * psi_coef(l,m) * phase * state_average_weight(m)
|
|
||||||
if (s1==1) then
|
|
||||||
tmp_a(h1,p1) += ckl
|
|
||||||
tmp_a(p1,h1) += ckl
|
|
||||||
else
|
|
||||||
tmp_b(h1,p1) += ckl
|
|
||||||
tmp_b(p1,h1) += ckl
|
|
||||||
endif
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
!$OMP END DO NOWAIT
|
|
||||||
!$OMP CRITICAL
|
|
||||||
one_body_single_double_dm_mo_alpha = one_body_single_double_dm_mo_alpha + tmp_a
|
|
||||||
!$OMP END CRITICAL
|
|
||||||
!$OMP CRITICAL
|
|
||||||
one_body_single_double_dm_mo_beta = one_body_single_double_dm_mo_beta + tmp_b
|
|
||||||
!$OMP END CRITICAL
|
|
||||||
deallocate(tmp_a,tmp_b)
|
|
||||||
!$OMP END PARALLEL
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, one_body_dm_mo, (mo_num,mo_num) ]
|
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! One-body density matrix
|
! One-body density matrix
|
||||||
END_DOC
|
END_DOC
|
||||||
one_body_dm_mo = one_body_dm_mo_alpha_average + one_body_dm_mo_beta_average
|
one_e_dm_mo = one_e_dm_mo_alpha_average + one_e_dm_mo_beta_average
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, one_body_spin_density_mo, (mo_num,mo_num) ]
|
BEGIN_PROVIDER [ double precision, one_e_spin_density_mo, (mo_num,mo_num) ]
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! $\rho(\alpha) - \rho(\beta)$
|
! $\rho(\alpha) - \rho(\beta)$
|
||||||
END_DOC
|
END_DOC
|
||||||
one_body_spin_density_mo = one_body_dm_mo_alpha_average - one_body_dm_mo_beta_average
|
one_e_spin_density_mo = one_e_dm_mo_alpha_average - one_e_dm_mo_beta_average
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
subroutine set_natural_mos
|
subroutine set_natural_mos
|
||||||
@ -340,7 +257,7 @@ subroutine set_natural_mos
|
|||||||
double precision, allocatable :: tmp(:,:)
|
double precision, allocatable :: tmp(:,:)
|
||||||
|
|
||||||
label = "Natural"
|
label = "Natural"
|
||||||
call mo_as_svd_vectors_of_mo_matrix_eig(one_body_dm_mo,size(one_body_dm_mo,1),mo_num,mo_num,mo_occ,label)
|
call mo_as_svd_vectors_of_mo_matrix_eig(one_e_dm_mo,size(one_e_dm_mo,1),mo_num,mo_num,mo_occ,label)
|
||||||
soft_touch mo_occ
|
soft_touch mo_occ
|
||||||
|
|
||||||
end
|
end
|
||||||
@ -403,7 +320,7 @@ BEGIN_PROVIDER [ double precision, state_average_weight, (N_states) ]
|
|||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, one_body_spin_density_ao, (ao_num,ao_num) ]
|
BEGIN_PROVIDER [ double precision, one_e_spin_density_ao, (ao_num,ao_num) ]
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! One body spin density matrix on the |AO| basis : $\rho_{AO}(\alpha) - \rho_{AO}(\beta)$
|
! One body spin density matrix on the |AO| basis : $\rho_{AO}(\alpha) - \rho_{AO}(\beta)$
|
||||||
END_DOC
|
END_DOC
|
||||||
@ -411,14 +328,14 @@ BEGIN_PROVIDER [ double precision, one_body_spin_density_ao, (ao_num,ao_num) ]
|
|||||||
integer :: i,j,k,l
|
integer :: i,j,k,l
|
||||||
double precision :: dm_mo
|
double precision :: dm_mo
|
||||||
|
|
||||||
one_body_spin_density_ao = 0.d0
|
one_e_spin_density_ao = 0.d0
|
||||||
do k = 1, ao_num
|
do k = 1, ao_num
|
||||||
do l = 1, ao_num
|
do l = 1, ao_num
|
||||||
do i = 1, mo_num
|
do i = 1, mo_num
|
||||||
do j = 1, mo_num
|
do j = 1, mo_num
|
||||||
dm_mo = one_body_spin_density_mo(j,i)
|
dm_mo = one_e_spin_density_mo(j,i)
|
||||||
! if(dabs(dm_mo).le.1.d-10)cycle
|
! if(dabs(dm_mo).le.1.d-10)cycle
|
||||||
one_body_spin_density_ao(l,k) += mo_coef(k,i) * mo_coef(l,j) * dm_mo
|
one_e_spin_density_ao(l,k) += mo_coef(k,i) * mo_coef(l,j) * dm_mo
|
||||||
|
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
@ -427,8 +344,8 @@ BEGIN_PROVIDER [ double precision, one_body_spin_density_ao, (ao_num,ao_num) ]
|
|||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, one_body_dm_ao_alpha, (ao_num,ao_num) ]
|
BEGIN_PROVIDER [ double precision, one_e_dm_ao_alpha, (ao_num,ao_num) ]
|
||||||
&BEGIN_PROVIDER [ double precision, one_body_dm_ao_beta, (ao_num,ao_num) ]
|
&BEGIN_PROVIDER [ double precision, one_e_dm_ao_beta, (ao_num,ao_num) ]
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! One body density matrix on the |AO| basis : $\rho_{AO}(\alpha), \rho_{AO}(\beta)$.
|
! One body density matrix on the |AO| basis : $\rho_{AO}(\alpha), \rho_{AO}(\beta)$.
|
||||||
END_DOC
|
END_DOC
|
||||||
@ -436,17 +353,17 @@ END_PROVIDER
|
|||||||
integer :: i,j,k,l
|
integer :: i,j,k,l
|
||||||
double precision :: mo_alpha,mo_beta
|
double precision :: mo_alpha,mo_beta
|
||||||
|
|
||||||
one_body_dm_ao_alpha = 0.d0
|
one_e_dm_ao_alpha = 0.d0
|
||||||
one_body_dm_ao_beta = 0.d0
|
one_e_dm_ao_beta = 0.d0
|
||||||
do k = 1, ao_num
|
do k = 1, ao_num
|
||||||
do l = 1, ao_num
|
do l = 1, ao_num
|
||||||
do i = 1, mo_num
|
do i = 1, mo_num
|
||||||
do j = 1, mo_num
|
do j = 1, mo_num
|
||||||
mo_alpha = one_body_dm_mo_alpha_average(j,i)
|
mo_alpha = one_e_dm_mo_alpha_average(j,i)
|
||||||
mo_beta = one_body_dm_mo_beta_average(j,i)
|
mo_beta = one_e_dm_mo_beta_average(j,i)
|
||||||
! if(dabs(dm_mo).le.1.d-10)cycle
|
! if(dabs(dm_mo).le.1.d-10)cycle
|
||||||
one_body_dm_ao_alpha(l,k) += mo_coef(k,i) * mo_coef(l,j) * mo_alpha
|
one_e_dm_ao_alpha(l,k) += mo_coef(k,i) * mo_coef(l,j) * mo_alpha
|
||||||
one_body_dm_ao_beta(l,k) += mo_coef(k,i) * mo_coef(l,j) * mo_beta
|
one_e_dm_ao_beta(l,k) += mo_coef(k,i) * mo_coef(l,j) * mo_beta
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
@ -6,14 +6,14 @@
|
|||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! psi_energy_h_core = $\langle \Psi | h_{core} |\Psi \rangle$
|
! psi_energy_h_core = $\langle \Psi | h_{core} |\Psi \rangle$
|
||||||
!
|
!
|
||||||
! computed using the :c:data:`one_body_dm_mo_alpha` +
|
! computed using the :c:data:`one_e_dm_mo_alpha` +
|
||||||
! :c:data:`one_body_dm_mo_beta` and :c:data:`mo_one_e_integrals`
|
! :c:data:`one_e_dm_mo_beta` and :c:data:`mo_one_e_integrals`
|
||||||
END_DOC
|
END_DOC
|
||||||
psi_energy_h_core = 0.d0
|
psi_energy_h_core = 0.d0
|
||||||
do i = 1, N_states
|
do i = 1, N_states
|
||||||
do j = 1, mo_num
|
do j = 1, mo_num
|
||||||
do k = 1, mo_num
|
do k = 1, mo_num
|
||||||
psi_energy_h_core(i) += mo_one_e_integrals(k,j) * (one_body_dm_mo_alpha(k,j,i) + one_body_dm_mo_beta(k,j,i))
|
psi_energy_h_core(i) += mo_one_e_integrals(k,j) * (one_e_dm_mo_alpha(k,j,i) + one_e_dm_mo_beta(k,j,i))
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
@ -21,7 +21,7 @@
|
|||||||
accu = 0.d0
|
accu = 0.d0
|
||||||
do i = 1, N_states
|
do i = 1, N_states
|
||||||
do j = 1, mo_num
|
do j = 1, mo_num
|
||||||
accu += one_body_dm_mo_alpha(j,j,i) + one_body_dm_mo_beta(j,j,i)
|
accu += one_e_dm_mo_alpha(j,j,i) + one_e_dm_mo_beta(j,j,i)
|
||||||
enddo
|
enddo
|
||||||
accu = (elec_alpha_num + elec_beta_num ) / accu
|
accu = (elec_alpha_num + elec_beta_num ) / accu
|
||||||
psi_energy_h_core(i) = psi_energy_h_core(i) * accu
|
psi_energy_h_core(i) = psi_energy_h_core(i) * accu
|
||||||
|
@ -10,5 +10,5 @@ The main providers for this module are:
|
|||||||
|
|
||||||
* `aos_in_r_array`: values of the |AO| basis on the grid point.
|
* `aos_in_r_array`: values of the |AO| basis on the grid point.
|
||||||
* `mos_in_r_array`: values of the |MO| basis on the grid point.
|
* `mos_in_r_array`: values of the |MO| basis on the grid point.
|
||||||
* `one_dm_and_grad_alpha_in_r`: values of the density and its gradienst on the grid points.
|
* `one_e_dm_and_grad_alpha_in_r`: values of the density and its gradienst on the grid points.
|
||||||
|
|
||||||
|
@ -13,11 +13,11 @@ subroutine dm_dft_alpha_beta_at_r(r,dm_a,dm_b)
|
|||||||
do istate = 1, N_states
|
do istate = 1, N_states
|
||||||
aos_array_bis = aos_array
|
aos_array_bis = aos_array
|
||||||
! alpha density
|
! alpha density
|
||||||
call dgemv('N',ao_num,ao_num,1.d0,one_body_dm_alpha_ao_for_dft(1,1,istate),ao_num,aos_array,1,0.d0,aos_array_bis,1)
|
call dgemv('N',ao_num,ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),ao_num,aos_array,1,0.d0,aos_array_bis,1)
|
||||||
dm_a(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
|
dm_a(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
|
||||||
! beta density
|
! beta density
|
||||||
aos_array_bis = aos_array
|
aos_array_bis = aos_array
|
||||||
call dgemv('N',ao_num,ao_num,1.d0,one_body_dm_beta_ao_for_dft(1,1,istate),ao_num,aos_array,1,0.d0,aos_array_bis,1)
|
call dgemv('N',ao_num,ao_num,1.d0,one_e_dm_beta_ao_for_dft(1,1,istate),ao_num,aos_array,1,0.d0,aos_array_bis,1)
|
||||||
dm_b(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
|
dm_b(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
|
||||||
enddo
|
enddo
|
||||||
end
|
end
|
||||||
@ -40,11 +40,11 @@ subroutine dm_dft_alpha_beta_and_all_aos_at_r(r,dm_a,dm_b,aos_array)
|
|||||||
do istate = 1, N_states
|
do istate = 1, N_states
|
||||||
aos_array_bis = aos_array
|
aos_array_bis = aos_array
|
||||||
! alpha density
|
! alpha density
|
||||||
call dsymv('U',ao_num,1.d0,one_body_dm_alpha_ao_for_dft(1,1,istate),size(one_body_dm_alpha_ao_for_dft,1),aos_array,1,0.d0,aos_array_bis,1)
|
call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_array,1,0.d0,aos_array_bis,1)
|
||||||
dm_a(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
|
dm_a(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
|
||||||
! beta density
|
! beta density
|
||||||
aos_array_bis = aos_array
|
aos_array_bis = aos_array
|
||||||
call dsymv('U',ao_num,1.d0,one_body_dm_beta_ao_for_dft(1,1,istate),size(one_body_dm_beta_ao_for_dft,1),aos_array,1,0.d0,aos_array_bis,1)
|
call dsymv('U',ao_num,1.d0,one_e_dm_beta_ao_for_dft(1,1,istate),size(one_e_dm_beta_ao_for_dft,1),aos_array,1,0.d0,aos_array_bis,1)
|
||||||
dm_b(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
|
dm_b(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
|
||||||
enddo
|
enddo
|
||||||
end
|
end
|
||||||
@ -80,7 +80,7 @@ end
|
|||||||
do istate = 1, N_states
|
do istate = 1, N_states
|
||||||
! alpha density
|
! alpha density
|
||||||
! aos_array_bis = \rho_ao * aos_array
|
! aos_array_bis = \rho_ao * aos_array
|
||||||
call dsymv('U',ao_num,1.d0,one_body_dm_alpha_ao_for_dft(1,1,istate),size(one_body_dm_alpha_ao_for_dft,1),aos_array,1,0.d0,aos_array_bis,1)
|
call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_array,1,0.d0,aos_array_bis,1)
|
||||||
dm_a(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
|
dm_a(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
|
||||||
|
|
||||||
! grad_dm(1) = \sum_i aos_grad_array(i,1) * aos_array_bis(i)
|
! grad_dm(1) = \sum_i aos_grad_array(i,1) * aos_array_bis(i)
|
||||||
@ -91,7 +91,7 @@ end
|
|||||||
! aos_grad_array_bis = \rho_ao * aos_grad_array
|
! aos_grad_array_bis = \rho_ao * aos_grad_array
|
||||||
|
|
||||||
! beta density
|
! beta density
|
||||||
call dsymv('U',ao_num,1.d0,one_body_dm_beta_ao_for_dft(1,1,istate),size(one_body_dm_beta_ao_for_dft,1),aos_array,1,0.d0,aos_array_bis,1)
|
call dsymv('U',ao_num,1.d0,one_e_dm_beta_ao_for_dft(1,1,istate),size(one_e_dm_beta_ao_for_dft,1),aos_array,1,0.d0,aos_array_bis,1)
|
||||||
dm_b(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
|
dm_b(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
|
||||||
|
|
||||||
! grad_dm(1) = \sum_i aos_grad_array(i,1) * aos_array_bis(i)
|
! grad_dm(1) = \sum_i aos_grad_array(i,1) * aos_array_bis(i)
|
||||||
@ -103,8 +103,8 @@ end
|
|||||||
enddo
|
enddo
|
||||||
end
|
end
|
||||||
|
|
||||||
BEGIN_PROVIDER [double precision, one_dm_alpha_in_r, (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states) ]
|
BEGIN_PROVIDER [double precision, one_e_dm_alpha_in_r, (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states) ]
|
||||||
&BEGIN_PROVIDER [double precision, one_dm_beta_in_r, (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states) ]
|
&BEGIN_PROVIDER [double precision, one_e_dm_beta_in_r, (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states) ]
|
||||||
implicit none
|
implicit none
|
||||||
integer :: i,j,k,l,m,istate
|
integer :: i,j,k,l,m,istate
|
||||||
double precision :: contrib
|
double precision :: contrib
|
||||||
@ -114,8 +114,8 @@ end
|
|||||||
do k = 1, n_points_radial_grid -1
|
do k = 1, n_points_radial_grid -1
|
||||||
do l = 1, n_points_integration_angular
|
do l = 1, n_points_integration_angular
|
||||||
do istate = 1, N_States
|
do istate = 1, N_States
|
||||||
one_dm_alpha_in_r(l,k,j,istate) = 0.d0
|
one_e_dm_alpha_in_r(l,k,j,istate) = 0.d0
|
||||||
one_dm_beta_in_r(l,k,j,istate) = 0.d0
|
one_e_dm_beta_in_r(l,k,j,istate) = 0.d0
|
||||||
enddo
|
enddo
|
||||||
r(1) = grid_points_per_atom(1,l,k,j)
|
r(1) = grid_points_per_atom(1,l,k,j)
|
||||||
r(2) = grid_points_per_atom(2,l,k,j)
|
r(2) = grid_points_per_atom(2,l,k,j)
|
||||||
@ -124,8 +124,8 @@ end
|
|||||||
double precision :: dm_a(N_states),dm_b(N_states)
|
double precision :: dm_a(N_states),dm_b(N_states)
|
||||||
call dm_dft_alpha_beta_at_r(r,dm_a,dm_b)
|
call dm_dft_alpha_beta_at_r(r,dm_a,dm_b)
|
||||||
do istate=1,N_states
|
do istate=1,N_states
|
||||||
one_dm_alpha_in_r(l,k,j,istate) = dm_a(istate)
|
one_e_dm_alpha_in_r(l,k,j,istate) = dm_a(istate)
|
||||||
one_dm_beta_in_r(l,k,j,istate) = dm_b(istate)
|
one_e_dm_beta_in_r(l,k,j,istate) = dm_b(istate)
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
enddo
|
enddo
|
||||||
@ -135,12 +135,12 @@ end
|
|||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [double precision, one_body_dm_alpha_at_r, (n_points_final_grid,N_states) ]
|
BEGIN_PROVIDER [double precision, one_e_dm_alpha_at_r, (n_points_final_grid,N_states) ]
|
||||||
&BEGIN_PROVIDER [double precision, one_body_dm_beta_at_r, (n_points_final_grid,N_states) ]
|
&BEGIN_PROVIDER [double precision, one_e_dm_beta_at_r, (n_points_final_grid,N_states) ]
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! one_body_dm_alpha_at_r(i,istate) = n_alpha(r_i,istate)
|
! one_e_dm_alpha_at_r(i,istate) = n_alpha(r_i,istate)
|
||||||
! one_body_dm_beta_at_r(i,istate) = n_beta(r_i,istate)
|
! one_e_dm_beta_at_r(i,istate) = n_beta(r_i,istate)
|
||||||
! where r_i is the ith point of the grid and istate is the state number
|
! where r_i is the ith point of the grid and istate is the state number
|
||||||
END_DOC
|
END_DOC
|
||||||
integer :: i,istate
|
integer :: i,istate
|
||||||
@ -153,24 +153,24 @@ END_PROVIDER
|
|||||||
r(2) = final_grid_points(2,i)
|
r(2) = final_grid_points(2,i)
|
||||||
r(3) = final_grid_points(3,i)
|
r(3) = final_grid_points(3,i)
|
||||||
call dm_dft_alpha_beta_at_r(r,dm_a,dm_b)
|
call dm_dft_alpha_beta_at_r(r,dm_a,dm_b)
|
||||||
one_body_dm_alpha_at_r(i,istate) = dm_a(istate)
|
one_e_dm_alpha_at_r(i,istate) = dm_a(istate)
|
||||||
one_body_dm_beta_at_r(i,istate) = dm_b(istate)
|
one_e_dm_beta_at_r(i,istate) = dm_b(istate)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [double precision, one_dm_and_grad_alpha_in_r, (4,n_points_final_grid,N_states) ]
|
BEGIN_PROVIDER [double precision, one_e_dm_and_grad_alpha_in_r, (4,n_points_final_grid,N_states) ]
|
||||||
&BEGIN_PROVIDER [double precision, one_dm_and_grad_beta_in_r, (4,n_points_final_grid,N_states) ]
|
&BEGIN_PROVIDER [double precision, one_e_dm_and_grad_beta_in_r, (4,n_points_final_grid,N_states) ]
|
||||||
&BEGIN_PROVIDER [double precision, one_body_grad_2_dm_alpha_at_r, (n_points_final_grid,N_states) ]
|
&BEGIN_PROVIDER [double precision, one_e_grad_2_dm_alpha_at_r, (n_points_final_grid,N_states) ]
|
||||||
&BEGIN_PROVIDER [double precision, one_body_grad_2_dm_beta_at_r, (n_points_final_grid,N_states) ]
|
&BEGIN_PROVIDER [double precision, one_e_grad_2_dm_beta_at_r, (n_points_final_grid,N_states) ]
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! one_dm_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate)
|
! one_e_dm_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate)
|
||||||
! one_dm_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate)
|
! one_e_dm_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate)
|
||||||
! one_dm_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate)
|
! one_e_dm_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate)
|
||||||
! one_dm_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate)
|
! one_e_dm_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate)
|
||||||
! one_body_grad_2_dm_alpha_at_r(i,istate) = d\dx n_alpha(r_i,istate)^2 + d\dy n_alpha(r_i,istate)^2 + d\dz n_alpha(r_i,istate)^2
|
! one_e_grad_2_dm_alpha_at_r(i,istate) = d\dx n_alpha(r_i,istate)^2 + d\dy n_alpha(r_i,istate)^2 + d\dz n_alpha(r_i,istate)^2
|
||||||
! where r_i is the ith point of the grid and istate is the state number
|
! where r_i is the ith point of the grid and istate is the state number
|
||||||
END_DOC
|
END_DOC
|
||||||
implicit none
|
implicit none
|
||||||
@ -188,17 +188,17 @@ END_PROVIDER
|
|||||||
r(3) = final_grid_points(3,i)
|
r(3) = final_grid_points(3,i)
|
||||||
!!!! Works also with the ao basis
|
!!!! Works also with the ao basis
|
||||||
call density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r(r,dm_a,dm_b, dm_a_grad, dm_b_grad, aos_array, grad_aos_array)
|
call density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r(r,dm_a,dm_b, dm_a_grad, dm_b_grad, aos_array, grad_aos_array)
|
||||||
one_dm_and_grad_alpha_in_r(1,i,istate) = dm_a_grad(1,istate)
|
one_e_dm_and_grad_alpha_in_r(1,i,istate) = dm_a_grad(1,istate)
|
||||||
one_dm_and_grad_alpha_in_r(2,i,istate) = dm_a_grad(2,istate)
|
one_e_dm_and_grad_alpha_in_r(2,i,istate) = dm_a_grad(2,istate)
|
||||||
one_dm_and_grad_alpha_in_r(3,i,istate) = dm_a_grad(3,istate)
|
one_e_dm_and_grad_alpha_in_r(3,i,istate) = dm_a_grad(3,istate)
|
||||||
one_dm_and_grad_alpha_in_r(4,i,istate) = dm_a(istate)
|
one_e_dm_and_grad_alpha_in_r(4,i,istate) = dm_a(istate)
|
||||||
one_body_grad_2_dm_alpha_at_r(i,istate) = dm_a_grad(1,istate) * dm_a_grad(1,istate) + dm_a_grad(2,istate) * dm_a_grad(2,istate) + dm_a_grad(3,istate) * dm_a_grad(3,istate)
|
one_e_grad_2_dm_alpha_at_r(i,istate) = dm_a_grad(1,istate) * dm_a_grad(1,istate) + dm_a_grad(2,istate) * dm_a_grad(2,istate) + dm_a_grad(3,istate) * dm_a_grad(3,istate)
|
||||||
|
|
||||||
one_dm_and_grad_beta_in_r(1,i,istate) = dm_b_grad(1,istate)
|
one_e_dm_and_grad_beta_in_r(1,i,istate) = dm_b_grad(1,istate)
|
||||||
one_dm_and_grad_beta_in_r(2,i,istate) = dm_b_grad(2,istate)
|
one_e_dm_and_grad_beta_in_r(2,i,istate) = dm_b_grad(2,istate)
|
||||||
one_dm_and_grad_beta_in_r(3,i,istate) = dm_b_grad(3,istate)
|
one_e_dm_and_grad_beta_in_r(3,i,istate) = dm_b_grad(3,istate)
|
||||||
one_dm_and_grad_beta_in_r(4,i,istate) = dm_b(istate)
|
one_e_dm_and_grad_beta_in_r(4,i,istate) = dm_b(istate)
|
||||||
one_body_grad_2_dm_beta_at_r(i,istate) = dm_b_grad(1,istate) * dm_b_grad(1,istate) + dm_b_grad(2,istate) * dm_b_grad(2,istate) + dm_b_grad(3,istate) * dm_b_grad(3,istate)
|
one_e_grad_2_dm_beta_at_r(i,istate) = dm_b_grad(1,istate) * dm_b_grad(1,istate) + dm_b_grad(2,istate) * dm_b_grad(2,istate) + dm_b_grad(3,istate) * dm_b_grad(3,istate)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
|
@ -20,8 +20,8 @@
|
|||||||
r(2) = final_grid_points(2,i)
|
r(2) = final_grid_points(2,i)
|
||||||
r(3) = final_grid_points(3,i)
|
r(3) = final_grid_points(3,i)
|
||||||
weight = final_weight_at_r_vector(i)
|
weight = final_weight_at_r_vector(i)
|
||||||
rhoa(istate) = one_body_dm_alpha_at_r(i,istate)
|
rhoa(istate) = one_e_dm_alpha_at_r(i,istate)
|
||||||
rhob(istate) = one_body_dm_beta_at_r(i,istate)
|
rhob(istate) = one_e_dm_beta_at_r(i,istate)
|
||||||
call ec_LDA(rhoa(istate),rhob(istate),e_c,vc_a,vc_b)
|
call ec_LDA(rhoa(istate),rhob(istate),e_c,vc_a,vc_b)
|
||||||
call ex_LDA(rhoa(istate),rhob(istate),e_x,vx_a,vx_b)
|
call ex_LDA(rhoa(istate),rhob(istate),e_x,vx_a,vx_b)
|
||||||
energy_x_LDA(istate) += weight * e_x
|
energy_x_LDA(istate) += weight * e_x
|
||||||
@ -59,10 +59,10 @@
|
|||||||
r(2) = final_grid_points(2,i)
|
r(2) = final_grid_points(2,i)
|
||||||
r(3) = final_grid_points(3,i)
|
r(3) = final_grid_points(3,i)
|
||||||
weight = final_weight_at_r_vector(i)
|
weight = final_weight_at_r_vector(i)
|
||||||
rho_a(istate) = one_dm_and_grad_alpha_in_r(4,i,istate)
|
rho_a(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)
|
||||||
rho_b(istate) = one_dm_and_grad_beta_in_r(4,i,istate)
|
rho_b(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)
|
||||||
grad_rho_a(1:3,istate) = one_dm_and_grad_alpha_in_r(1:3,i,istate)
|
grad_rho_a(1:3,istate) = one_e_dm_and_grad_alpha_in_r(1:3,i,istate)
|
||||||
grad_rho_b(1:3,istate) = one_dm_and_grad_beta_in_r(1:3,i,istate)
|
grad_rho_b(1:3,istate) = one_e_dm_and_grad_beta_in_r(1:3,i,istate)
|
||||||
grad_rho_a_2 = 0.d0
|
grad_rho_a_2 = 0.d0
|
||||||
grad_rho_b_2 = 0.d0
|
grad_rho_b_2 = 0.d0
|
||||||
grad_rho_a_b = 0.d0
|
grad_rho_a_b = 0.d0
|
||||||
|
@ -3,7 +3,7 @@
|
|||||||
&BEGIN_PROVIDER [double precision, psi_dft_energy_h_core, (N_states) ]
|
&BEGIN_PROVIDER [double precision, psi_dft_energy_h_core, (N_states) ]
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! kinetic, electron-nuclear and total h_core energy computed with the density matrix one_body_dm_mo_beta_for_dft+one_body_dm_mo_alpha_for_dft
|
! kinetic, electron-nuclear and total h_core energy computed with the density matrix one_e_dm_mo_beta_for_dft+one_e_dm_mo_alpha_for_dft
|
||||||
END_DOC
|
END_DOC
|
||||||
integer :: i,j,istate
|
integer :: i,j,istate
|
||||||
double precision :: accu
|
double precision :: accu
|
||||||
@ -12,15 +12,15 @@
|
|||||||
do istate = 1, N_states
|
do istate = 1, N_states
|
||||||
do i = 1, mo_num
|
do i = 1, mo_num
|
||||||
do j = 1, mo_num
|
do j = 1, mo_num
|
||||||
psi_dft_energy_kinetic(istate) += ( one_body_dm_mo_alpha_for_dft(j,i,istate)+one_body_dm_mo_beta_for_dft(j,i,istate)) * mo_kinetic_integrals(j,i)
|
psi_dft_energy_kinetic(istate) += ( one_e_dm_mo_alpha_for_dft(j,i,istate)+one_e_dm_mo_beta_for_dft(j,i,istate)) * mo_kinetic_integrals(j,i)
|
||||||
psi_dft_energy_nuclear_elec(istate) += ( one_body_dm_mo_alpha_for_dft(j,i,istate)+one_body_dm_mo_beta_for_dft(j,i,istate)) * mo_integrals_n_e(j,i)
|
psi_dft_energy_nuclear_elec(istate) += ( one_e_dm_mo_alpha_for_dft(j,i,istate)+one_e_dm_mo_beta_for_dft(j,i,istate)) * mo_integrals_n_e(j,i)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
accu = 0.d0
|
accu = 0.d0
|
||||||
do i = 1, N_states
|
do i = 1, N_states
|
||||||
do j = 1, mo_num
|
do j = 1, mo_num
|
||||||
accu += one_body_dm_mo_alpha_for_dft(j,j,i) + one_body_dm_mo_beta_for_dft(j,j,i)
|
accu += one_e_dm_mo_alpha_for_dft(j,j,i) + one_e_dm_mo_beta_for_dft(j,j,i)
|
||||||
enddo
|
enddo
|
||||||
accu = (elec_alpha_num + elec_beta_num ) / accu
|
accu = (elec_alpha_num + elec_beta_num ) / accu
|
||||||
psi_dft_energy_kinetic(i) = psi_dft_energy_kinetic(i) * accu
|
psi_dft_energy_kinetic(i) = psi_dft_energy_kinetic(i) * accu
|
||||||
|
@ -20,8 +20,8 @@
|
|||||||
r(2) = final_grid_points(2,i)
|
r(2) = final_grid_points(2,i)
|
||||||
r(3) = final_grid_points(3,i)
|
r(3) = final_grid_points(3,i)
|
||||||
weight = final_weight_at_r_vector(i)
|
weight = final_weight_at_r_vector(i)
|
||||||
rhoa(istate) = one_body_dm_alpha_at_r(i,istate)
|
rhoa(istate) = one_e_dm_alpha_at_r(i,istate)
|
||||||
rhob(istate) = one_body_dm_beta_at_r(i,istate)
|
rhob(istate) = one_e_dm_beta_at_r(i,istate)
|
||||||
call ec_LDA_sr(mu_local,rhoa(istate),rhob(istate),e_c,vc_a,vc_b)
|
call ec_LDA_sr(mu_local,rhoa(istate),rhob(istate),e_c,vc_a,vc_b)
|
||||||
call ex_LDA_sr(mu_local,rhoa(istate),rhob(istate),e_x,vx_a,vx_b)
|
call ex_LDA_sr(mu_local,rhoa(istate),rhob(istate),e_x,vx_a,vx_b)
|
||||||
do j =1, ao_num
|
do j =1, ao_num
|
||||||
@ -95,10 +95,10 @@
|
|||||||
r(2) = final_grid_points(2,i)
|
r(2) = final_grid_points(2,i)
|
||||||
r(3) = final_grid_points(3,i)
|
r(3) = final_grid_points(3,i)
|
||||||
weight = final_weight_at_r_vector(i)
|
weight = final_weight_at_r_vector(i)
|
||||||
rho_a(istate) = one_dm_and_grad_alpha_in_r(4,i,istate)
|
rho_a(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)
|
||||||
rho_b(istate) = one_dm_and_grad_beta_in_r(4,i,istate)
|
rho_b(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)
|
||||||
grad_rho_a(1:3,istate) = one_dm_and_grad_alpha_in_r(1:3,i,istate)
|
grad_rho_a(1:3,istate) = one_e_dm_and_grad_alpha_in_r(1:3,i,istate)
|
||||||
grad_rho_b(1:3,istate) = one_dm_and_grad_beta_in_r(1:3,i,istate)
|
grad_rho_b(1:3,istate) = one_e_dm_and_grad_beta_in_r(1:3,i,istate)
|
||||||
grad_rho_a_2 = 0.d0
|
grad_rho_a_2 = 0.d0
|
||||||
grad_rho_b_2 = 0.d0
|
grad_rho_b_2 = 0.d0
|
||||||
grad_rho_a_b = 0.d0
|
grad_rho_a_b = 0.d0
|
||||||
|
@ -116,9 +116,9 @@ END_PROVIDER
|
|||||||
Trace_v_H(istate) = 0.d0
|
Trace_v_H(istate) = 0.d0
|
||||||
do i = 1, mo_num
|
do i = 1, mo_num
|
||||||
do j = 1, mo_num
|
do j = 1, mo_num
|
||||||
Trace_v_xc(istate) += (potential_x_alpha_mo(j,i,istate) + potential_c_alpha_mo(j,i,istate)) * one_body_dm_mo_alpha_for_dft(j,i,istate)
|
Trace_v_xc(istate) += (potential_x_alpha_mo(j,i,istate) + potential_c_alpha_mo(j,i,istate)) * one_e_dm_mo_alpha_for_dft(j,i,istate)
|
||||||
Trace_v_xc(istate) += (potential_x_beta_mo(j,i,istate) + potential_c_beta_mo(j,i,istate) ) * one_body_dm_mo_beta_for_dft(j,i,istate)
|
Trace_v_xc(istate) += (potential_x_beta_mo(j,i,istate) + potential_c_beta_mo(j,i,istate) ) * one_e_dm_mo_beta_for_dft(j,i,istate)
|
||||||
dm = one_body_dm_mo_alpha_for_dft(j,i,istate) + one_body_dm_mo_beta_for_dft(j,i,istate)
|
dm = one_e_dm_mo_alpha_for_dft(j,i,istate) + one_e_dm_mo_beta_for_dft(j,i,istate)
|
||||||
Trace_v_H(istate) += dm * short_range_Hartree_operator(j,i,istate)
|
Trace_v_H(istate) += dm * short_range_Hartree_operator(j,i,istate)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
@ -16,7 +16,7 @@
|
|||||||
short_range_Hartree = 0.d0
|
short_range_Hartree = 0.d0
|
||||||
do i = 1, mo_num
|
do i = 1, mo_num
|
||||||
do j = 1, mo_num
|
do j = 1, mo_num
|
||||||
if(dabs(one_body_dm_average_mo_for_dft(j,i)).le.1.d-12)cycle
|
if(dabs(one_e_dm_average_mo_for_dft(j,i)).le.1.d-12)cycle
|
||||||
call get_mo_two_e_integrals_i1j1(i,j,mo_num,integrals_array,mo_integrals_map)
|
call get_mo_two_e_integrals_i1j1(i,j,mo_num,integrals_array,mo_integrals_map)
|
||||||
call get_mo_two_e_integrals_erf_i1j1(i,j,mo_num,integrals_erf_array,mo_integrals_erf_map)
|
call get_mo_two_e_integrals_erf_i1j1(i,j,mo_num,integrals_erf_array,mo_integrals_erf_map)
|
||||||
do istate = 1, N_states
|
do istate = 1, N_states
|
||||||
@ -24,9 +24,9 @@
|
|||||||
do l = 1, mo_num
|
do l = 1, mo_num
|
||||||
integral = integrals_array(l,k)
|
integral = integrals_array(l,k)
|
||||||
integral_erf = integrals_erf_array(l,k)
|
integral_erf = integrals_erf_array(l,k)
|
||||||
contrib = one_body_dm_mo_for_dft(i,j,istate) * (integral - integral_erf)
|
contrib = one_e_dm_mo_for_dft(i,j,istate) * (integral - integral_erf)
|
||||||
short_range_Hartree_operator(l,k,istate) += contrib
|
short_range_Hartree_operator(l,k,istate) += contrib
|
||||||
short_range_Hartree(istate) += contrib * one_body_dm_mo_for_dft(k,l,istate)
|
short_range_Hartree(istate) += contrib * one_e_dm_mo_for_dft(k,l,istate)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
@ -20,8 +20,8 @@
|
|||||||
r(2) = final_grid_points(2,i)
|
r(2) = final_grid_points(2,i)
|
||||||
r(3) = final_grid_points(3,i)
|
r(3) = final_grid_points(3,i)
|
||||||
weight = final_weight_at_r_vector(i)
|
weight = final_weight_at_r_vector(i)
|
||||||
rhoa(istate) = one_body_dm_alpha_at_r(i,istate)
|
rhoa(istate) = one_e_dm_alpha_at_r(i,istate)
|
||||||
rhob(istate) = one_body_dm_beta_at_r(i,istate)
|
rhob(istate) = one_e_dm_beta_at_r(i,istate)
|
||||||
call ec_LDA_sr(mu_erf_dft,rhoa(istate),rhob(istate),e_c,vc_a,vc_b)
|
call ec_LDA_sr(mu_erf_dft,rhoa(istate),rhob(istate),e_c,vc_a,vc_b)
|
||||||
call ex_LDA_sr(mu_erf_dft,rhoa(istate),rhob(istate),e_x,vx_a,vx_b)
|
call ex_LDA_sr(mu_erf_dft,rhoa(istate),rhob(istate),e_x,vx_a,vx_b)
|
||||||
energy_sr_x_LDA(istate) += weight * e_x
|
energy_sr_x_LDA(istate) += weight * e_x
|
||||||
@ -59,10 +59,10 @@
|
|||||||
r(2) = final_grid_points(2,i)
|
r(2) = final_grid_points(2,i)
|
||||||
r(3) = final_grid_points(3,i)
|
r(3) = final_grid_points(3,i)
|
||||||
weight = final_weight_at_r_vector(i)
|
weight = final_weight_at_r_vector(i)
|
||||||
rho_a(istate) = one_dm_and_grad_alpha_in_r(4,i,istate)
|
rho_a(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)
|
||||||
rho_b(istate) = one_dm_and_grad_beta_in_r(4,i,istate)
|
rho_b(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)
|
||||||
grad_rho_a(1:3,istate) = one_dm_and_grad_alpha_in_r(1:3,i,istate)
|
grad_rho_a(1:3,istate) = one_e_dm_and_grad_alpha_in_r(1:3,i,istate)
|
||||||
grad_rho_b(1:3,istate) = one_dm_and_grad_beta_in_r(1:3,i,istate)
|
grad_rho_b(1:3,istate) = one_e_dm_and_grad_beta_in_r(1:3,i,istate)
|
||||||
grad_rho_a_2 = 0.d0
|
grad_rho_a_2 = 0.d0
|
||||||
grad_rho_b_2 = 0.d0
|
grad_rho_b_2 = 0.d0
|
||||||
grad_rho_a_b = 0.d0
|
grad_rho_a_b = 0.d0
|
||||||
|
@ -18,8 +18,8 @@
|
|||||||
r(2) = final_grid_points(2,i)
|
r(2) = final_grid_points(2,i)
|
||||||
r(3) = final_grid_points(3,i)
|
r(3) = final_grid_points(3,i)
|
||||||
weight=final_weight_at_r_vector(i)
|
weight=final_weight_at_r_vector(i)
|
||||||
rhoa(istate) = one_body_dm_alpha_at_r(i,istate)
|
rhoa(istate) = one_e_dm_alpha_at_r(i,istate)
|
||||||
rhob(istate) = one_body_dm_beta_at_r(i,istate)
|
rhob(istate) = one_e_dm_beta_at_r(i,istate)
|
||||||
call ec_LDA_sr(mu_erf_dft,rhoa(istate),rhob(istate),e_c,sr_vc_a,sr_vc_b)
|
call ec_LDA_sr(mu_erf_dft,rhoa(istate),rhob(istate),e_c,sr_vc_a,sr_vc_b)
|
||||||
call ex_LDA_sr(mu_erf_dft,rhoa(istate),rhob(istate),e_x,sr_vx_a,sr_vx_b)
|
call ex_LDA_sr(mu_erf_dft,rhoa(istate),rhob(istate),e_x,sr_vx_a,sr_vx_b)
|
||||||
do j =1, ao_num
|
do j =1, ao_num
|
||||||
@ -107,10 +107,10 @@ END_PROVIDER
|
|||||||
r(2) = final_grid_points(2,i)
|
r(2) = final_grid_points(2,i)
|
||||||
r(3) = final_grid_points(3,i)
|
r(3) = final_grid_points(3,i)
|
||||||
weight = final_weight_at_r_vector(i)
|
weight = final_weight_at_r_vector(i)
|
||||||
rho_a(istate) = one_dm_and_grad_alpha_in_r(4,i,istate)
|
rho_a(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)
|
||||||
rho_b(istate) = one_dm_and_grad_beta_in_r(4,i,istate)
|
rho_b(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)
|
||||||
grad_rho_a(1:3,istate) = one_dm_and_grad_alpha_in_r(1:3,i,istate)
|
grad_rho_a(1:3,istate) = one_e_dm_and_grad_alpha_in_r(1:3,i,istate)
|
||||||
grad_rho_b(1:3,istate) = one_dm_and_grad_beta_in_r(1:3,i,istate)
|
grad_rho_b(1:3,istate) = one_e_dm_and_grad_beta_in_r(1:3,i,istate)
|
||||||
grad_rho_a_2 = 0.d0
|
grad_rho_a_2 = 0.d0
|
||||||
grad_rho_b_2 = 0.d0
|
grad_rho_b_2 = 0.d0
|
||||||
grad_rho_a_b = 0.d0
|
grad_rho_a_b = 0.d0
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
BEGIN_PROVIDER [ double precision, KS_energy]
|
BEGIN_PROVIDER [ double precision, KS_energy]
|
||||||
&BEGIN_PROVIDER [ double precision, two_electron_energy]
|
&BEGIN_PROVIDER [ double precision, two_electron_energy]
|
||||||
&BEGIN_PROVIDER [ double precision, one_electron_energy]
|
&BEGIN_PROVIDER [ double precision, one_e_energy]
|
||||||
&BEGIN_PROVIDER [ double precision, Fock_matrix_energy]
|
&BEGIN_PROVIDER [ double precision, Fock_matrix_energy]
|
||||||
&BEGIN_PROVIDER [ double precision, trace_potential_xc ]
|
&BEGIN_PROVIDER [ double precision, trace_potential_xc ]
|
||||||
implicit none
|
implicit none
|
||||||
@ -11,7 +11,7 @@
|
|||||||
integer :: i,j
|
integer :: i,j
|
||||||
double precision :: accu_mono,accu_fock
|
double precision :: accu_mono,accu_fock
|
||||||
KS_energy = nuclear_repulsion
|
KS_energy = nuclear_repulsion
|
||||||
one_electron_energy = 0.d0
|
one_e_energy = 0.d0
|
||||||
two_electron_energy = 0.d0
|
two_electron_energy = 0.d0
|
||||||
Fock_matrix_energy = 0.d0
|
Fock_matrix_energy = 0.d0
|
||||||
trace_potential_xc = 0.d0
|
trace_potential_xc = 0.d0
|
||||||
@ -21,12 +21,12 @@
|
|||||||
Fock_matrix_ao_beta(i,j) * SCF_density_matrix_ao_beta(i,j)
|
Fock_matrix_ao_beta(i,j) * SCF_density_matrix_ao_beta(i,j)
|
||||||
two_electron_energy += 0.5d0 * ( ao_two_e_integral_alpha(i,j) * SCF_density_matrix_ao_alpha(i,j) &
|
two_electron_energy += 0.5d0 * ( ao_two_e_integral_alpha(i,j) * SCF_density_matrix_ao_alpha(i,j) &
|
||||||
+ao_two_e_integral_beta(i,j) * SCF_density_matrix_ao_beta(i,j) )
|
+ao_two_e_integral_beta(i,j) * SCF_density_matrix_ao_beta(i,j) )
|
||||||
one_electron_energy += ao_one_e_integrals(i,j) * (SCF_density_matrix_ao_alpha(i,j) + SCF_density_matrix_ao_beta (i,j) )
|
one_e_energy += ao_one_e_integrals(i,j) * (SCF_density_matrix_ao_alpha(i,j) + SCF_density_matrix_ao_beta (i,j) )
|
||||||
trace_potential_xc += ao_potential_alpha_xc(i,j) * SCF_density_matrix_ao_alpha(i,j) + ao_potential_beta_xc(i,j) * SCF_density_matrix_ao_beta (i,j)
|
trace_potential_xc += ao_potential_alpha_xc(i,j) * SCF_density_matrix_ao_alpha(i,j) + ao_potential_beta_xc(i,j) * SCF_density_matrix_ao_beta (i,j)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
KS_energy += e_exchange_dft + e_correlation_dft + one_electron_energy + two_electron_energy
|
KS_energy += e_exchange_dft + e_correlation_dft + one_e_energy + two_electron_energy
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
BEGIN_PROVIDER [double precision, extra_e_contrib_density]
|
BEGIN_PROVIDER [double precision, extra_e_contrib_density]
|
||||||
|
@ -10,10 +10,8 @@ program srs_ks_cf
|
|||||||
touch io_mo_one_e_integrals
|
touch io_mo_one_e_integrals
|
||||||
io_ao_one_e_integrals = "None"
|
io_ao_one_e_integrals = "None"
|
||||||
touch io_ao_one_e_integrals
|
touch io_ao_one_e_integrals
|
||||||
read_wf = .False.
|
density_for_dft ="KS"
|
||||||
density_for_dft ="WFT"
|
|
||||||
touch density_for_dft
|
touch density_for_dft
|
||||||
touch read_wf
|
|
||||||
print*, '**************************'
|
print*, '**************************'
|
||||||
print*, 'mu_erf_dft = ',mu_erf_dft
|
print*, 'mu_erf_dft = ',mu_erf_dft
|
||||||
print*, '**************************'
|
print*, '**************************'
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
BEGIN_PROVIDER [ double precision, RS_KS_energy ]
|
BEGIN_PROVIDER [ double precision, RS_KS_energy ]
|
||||||
&BEGIN_PROVIDER [ double precision, two_electron_energy]
|
&BEGIN_PROVIDER [ double precision, two_electron_energy]
|
||||||
&BEGIN_PROVIDER [ double precision, one_electron_energy]
|
&BEGIN_PROVIDER [ double precision, one_e_energy]
|
||||||
&BEGIN_PROVIDER [ double precision, Fock_matrix_energy]
|
&BEGIN_PROVIDER [ double precision, Fock_matrix_energy]
|
||||||
&BEGIN_PROVIDER [ double precision, trace_potential_xc ]
|
&BEGIN_PROVIDER [ double precision, trace_potential_xc ]
|
||||||
implicit none
|
implicit none
|
||||||
@ -11,7 +11,7 @@
|
|||||||
|
|
||||||
integer :: i,j
|
integer :: i,j
|
||||||
double precision :: accu_mono,accu_fock
|
double precision :: accu_mono,accu_fock
|
||||||
one_electron_energy = 0.d0
|
one_e_energy = 0.d0
|
||||||
two_electron_energy = 0.d0
|
two_electron_energy = 0.d0
|
||||||
Fock_matrix_energy = 0.d0
|
Fock_matrix_energy = 0.d0
|
||||||
trace_potential_xc = 0.d0
|
trace_potential_xc = 0.d0
|
||||||
@ -21,11 +21,11 @@
|
|||||||
Fock_matrix_ao_beta(i,j) * SCF_density_matrix_ao_beta(i,j)
|
Fock_matrix_ao_beta(i,j) * SCF_density_matrix_ao_beta(i,j)
|
||||||
two_electron_energy += 0.5d0 * ( ao_two_e_integral_alpha(i,j) * SCF_density_matrix_ao_alpha(i,j) &
|
two_electron_energy += 0.5d0 * ( ao_two_e_integral_alpha(i,j) * SCF_density_matrix_ao_alpha(i,j) &
|
||||||
+ao_two_e_integral_beta(i,j) * SCF_density_matrix_ao_beta(i,j) )
|
+ao_two_e_integral_beta(i,j) * SCF_density_matrix_ao_beta(i,j) )
|
||||||
one_electron_energy += ao_one_e_integrals(i,j) * (SCF_density_matrix_ao_alpha(i,j) + SCF_density_matrix_ao_beta (i,j) )
|
one_e_energy += ao_one_e_integrals(i,j) * (SCF_density_matrix_ao_alpha(i,j) + SCF_density_matrix_ao_beta (i,j) )
|
||||||
trace_potential_xc += ao_potential_alpha_xc(i,j) * SCF_density_matrix_ao_alpha(i,j) + ao_potential_beta_xc(i,j) * SCF_density_matrix_ao_beta (i,j)
|
trace_potential_xc += ao_potential_alpha_xc(i,j) * SCF_density_matrix_ao_alpha(i,j) + ao_potential_beta_xc(i,j) * SCF_density_matrix_ao_beta (i,j)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
RS_KS_energy += e_exchange_dft + e_correlation_dft + one_electron_energy + two_electron_energy
|
RS_KS_energy += e_exchange_dft + e_correlation_dft + one_e_energy + two_electron_energy
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
BEGIN_PROVIDER [double precision, extra_e_contrib_density]
|
BEGIN_PROVIDER [double precision, extra_e_contrib_density]
|
||||||
|
@ -12,9 +12,8 @@ program rs_ks_scf
|
|||||||
touch io_ao_one_e_integrals
|
touch io_ao_one_e_integrals
|
||||||
|
|
||||||
read_wf = .False.
|
read_wf = .False.
|
||||||
density_for_dft ="WFT"
|
density_for_dft ="KS"
|
||||||
touch density_for_dft
|
touch density_for_dft
|
||||||
touch read_wf
|
|
||||||
print*, '**************************'
|
print*, '**************************'
|
||||||
print*, 'mu_erf_dft = ',mu_erf_dft
|
print*, 'mu_erf_dft = ',mu_erf_dft
|
||||||
print*, '**************************'
|
print*, '**************************'
|
||||||
@ -95,7 +94,7 @@ subroutine run
|
|||||||
call Roothaan_Hall_SCF
|
call Roothaan_Hall_SCF
|
||||||
call ezfio_set_kohn_sham_rs_energy(SCF_energy)
|
call ezfio_set_kohn_sham_rs_energy(SCF_energy)
|
||||||
|
|
||||||
write(*, '(A22,X,F16.10)') 'one_electron_energy = ',one_electron_energy
|
write(*, '(A22,X,F16.10)') 'one_e_energy = ',one_e_energy
|
||||||
write(*, '(A22,X,F16.10)') 'two_electron_energy = ',two_electron_energy
|
write(*, '(A22,X,F16.10)') 'two_electron_energy = ',two_electron_energy
|
||||||
write(*, '(A22,X,F16.10)') 'e_exchange_dft = ',e_exchange_dft
|
write(*, '(A22,X,F16.10)') 'e_exchange_dft = ',e_exchange_dft
|
||||||
write(*, '(A22,X,F16.10)') 'e_correlation_dft = ',e_correlation_dft
|
write(*, '(A22,X,F16.10)') 'e_correlation_dft = ',e_correlation_dft
|
||||||
|
@ -3,7 +3,7 @@ subroutine mo_to_ao(A_mo,LDA_mo,A_ao,LDA_ao)
|
|||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Transform A from the MO basis to the AO basis
|
! Transform A from the MO basis to the AO basis
|
||||||
!
|
!
|
||||||
! (S.C).A_mo.(S.C)t
|
! $(S.C).A_{mo}.(S.C)^\dagger$
|
||||||
END_DOC
|
END_DOC
|
||||||
integer, intent(in) :: LDA_ao,LDA_mo
|
integer, intent(in) :: LDA_ao,LDA_mo
|
||||||
double precision, intent(in) :: A_mo(LDA_mo,mo_num)
|
double precision, intent(in) :: A_mo(LDA_mo,mo_num)
|
||||||
@ -25,6 +25,31 @@ subroutine mo_to_ao(A_mo,LDA_mo,A_ao,LDA_ao)
|
|||||||
deallocate(T)
|
deallocate(T)
|
||||||
end
|
end
|
||||||
|
|
||||||
|
subroutine mo_to_ao_no_overlap(A_mo,LDA_mo,A_ao,LDA_ao)
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! $C.A_{mo}.C^\dagger$
|
||||||
|
END_DOC
|
||||||
|
integer, intent(in) :: LDA_ao,LDA_mo
|
||||||
|
double precision, intent(in) :: A_mo(LDA_mo,mo_num)
|
||||||
|
double precision, intent(out) :: A_ao(LDA_ao,ao_num)
|
||||||
|
double precision, allocatable :: T(:,:)
|
||||||
|
|
||||||
|
allocate ( T(mo_num,ao_num) )
|
||||||
|
|
||||||
|
call dgemm('N','T', mo_num, ao_num, mo_num, &
|
||||||
|
1.d0, A_mo,size(A_mo,1), &
|
||||||
|
mo_coef, size(mo_coef,1), &
|
||||||
|
0.d0, T, size(T,1))
|
||||||
|
|
||||||
|
call dgemm('N','N', ao_num, ao_num, mo_num, &
|
||||||
|
1.d0, mo_coef, size(mo_coef,1), &
|
||||||
|
T, size(T,1), &
|
||||||
|
0.d0, A_ao, size(A_ao,1))
|
||||||
|
|
||||||
|
deallocate(T)
|
||||||
|
end
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, S_mo_coef, (ao_num, mo_num) ]
|
BEGIN_PROVIDER [ double precision, S_mo_coef, (ao_num, mo_num) ]
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
|
@ -1,9 +1,9 @@
|
|||||||
program save_one_body_dm
|
program save_one_e_dm
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! 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 aux_quantities.
|
! 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 aux_quantities.
|
||||||
!
|
!
|
||||||
! 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.
|
! Then, the global variable data_one_e_dm_alpha_mo and data_one_e_dm_beta_mo will automatically read the density in a further calculation.
|
||||||
!
|
!
|
||||||
! This can be used to perform dampin on the density in RS-DFT calculation (see the density_for_dft module).
|
! This can be used to perform dampin on the density in RS-DFT calculation (see the density_for_dft module).
|
||||||
END_DOC
|
END_DOC
|
||||||
@ -15,6 +15,6 @@ end
|
|||||||
|
|
||||||
subroutine routine
|
subroutine routine
|
||||||
|
|
||||||
call ezfio_set_aux_quantities_data_one_body_alpha_dm_mo(one_body_dm_mo_alpha)
|
call ezfio_set_aux_quantities_data_one_e_dm_alpha_mo(one_e_dm_mo_alpha)
|
||||||
call ezfio_set_aux_quantities_data_one_body_beta_dm_mo(one_body_dm_mo_beta)
|
call ezfio_set_aux_quantities_data_one_e_dm_beta_mo(one_e_dm_mo_beta)
|
||||||
end
|
end
|
Loading…
Reference in New Issue
Block a user