Merge branch 'toto' of github.com:eginer/quantum_package
This commit is contained in:
commit
cf2fa908e2
51
INSTALL.rst
51
INSTALL.rst
|
|
@ -25,9 +25,8 @@ sets all the environment variables required for the normal operation of the
|
|||
Running this script will also tell you which external dependencies are missing
|
||||
and need to be installed.
|
||||
|
||||
Then, source the :file:`quantum_package.rc` file in your current shell before
|
||||
installing the dependencies.
|
||||
|
||||
When all dependencies have been installed, ( the :command:`configure` will tell you)
|
||||
source the :file:`quantum_package.rc` in order to load all environment variables and compile the |QP|.
|
||||
|
||||
|
||||
Requirements
|
||||
|
|
@ -71,6 +70,52 @@ architecture. Modify it if needed, and run :command:`configure` with
|
|||
Help for installing external dependencies
|
||||
=========================================
|
||||
|
||||
Using the :command:`configure` executable
|
||||
-----------------------------------------
|
||||
|
||||
The :command:`configure` executable can help you in installing the minimal dependencies you will need to compile the |QP|.
|
||||
The command is to be used as follows:
|
||||
|
||||
.. code:: bash
|
||||
|
||||
./configure --install <package>
|
||||
|
||||
The following packages are supported by the :command:`configure` installer:
|
||||
|
||||
* ninja
|
||||
* irpf90
|
||||
* zeromq
|
||||
* f77zmq ( :math:`\approx` 3 minutes)
|
||||
* ocaml
|
||||
* ezfio
|
||||
* emsl
|
||||
* docopt
|
||||
* resultsFile
|
||||
* bats
|
||||
|
||||
Example:
|
||||
|
||||
.. code:: bash
|
||||
|
||||
./configure -i ezfio
|
||||
|
||||
.. note::
|
||||
|
||||
When installing the ocaml package, you will be asked the location of where it should be installed.
|
||||
A safe option is to enter the path proposed by the |QP|:
|
||||
|
||||
QP>> Please install it here: /your_quantum_package_directory/bin
|
||||
|
||||
So just enter the proposition of the |QP| and press enter.
|
||||
|
||||
|
||||
If the :command:`configure` executable fails to install a specific dependency
|
||||
-----------------------------------------------------------------------------
|
||||
|
||||
If the :command:`configure` executable does not succeed to install a specific dependency,
|
||||
there are some proposition of how to download and install the minimal dependencies to compile and use the |QP|
|
||||
|
||||
|
||||
Before doing anything below, try to install the packages with your package manager
|
||||
(:command:`apt`, :command:`yum`, etc)
|
||||
|
||||
|
|
|
|||
37
REPLACE
37
REPLACE
|
|
@ -144,3 +144,40 @@ qp_name ao_bi_elec_integral_beta -r ao_two_e_integral_beta
|
|||
qp_name ao_bi_elec_integral_alpha -r ao_two_e_integral_alpha
|
||||
qp_name ao_bi_elec_integral_alpha_tmp -r ao_two_e_integral_alpha_tmp
|
||||
qp_name ao_bi_elec_integral_beta_tmp -r ao_two_e_integral_beta_tmp
|
||||
qp_name data_one_body_alpha_dm_mo -r data_one_body_dm_alpha_mo
|
||||
qp_name data_one_body_beta_dm_mo -r data_one_body_dm_beta_mo
|
||||
qp_name one_body_dm_alpha_ao_for_dft -r one_e_dm_alpha_ao_for_dft
|
||||
qp_name one_body_dm_alpha_at_r -r one_e_dm_alpha_at_r
|
||||
qp_name one_body_dm_ao_alpha -r one_e_dm_ao_alpha
|
||||
qp_name one_body_dm_ao_beta -r one_e_dm_ao_beta
|
||||
qp_name one_body_dm_average_mo_for_dft -r one_e_dm_average_mo_for_dft
|
||||
qp_name one_body_dm_beta_ao_for_dft -r one_e_dm_beta_ao_for_dft
|
||||
qp_name one_body_dm_beta_at_r -r one_e_dm_beta_at_r
|
||||
qp_name one_body_dm_dagger_mo_spin_index -r one_e_dm_dagger_mo_spin_index
|
||||
qp_name one_body_dm_mo -r one_e_dm_mo
|
||||
qp_name one_body_dm_mo_alpha -r one_e_dm_mo_alpha
|
||||
qp_name one_body_dm_mo_alpha_average -r one_e_dm_mo_alpha_average
|
||||
qp_name one_body_dm_mo_alpha_for_dft -r one_e_dm_mo_alpha_for_dft
|
||||
qp_name one_body_dm_mo_beta -r one_e_dm_mo_beta
|
||||
qp_name one_body_dm_mo_beta_average -r one_e_dm_mo_beta_average
|
||||
qp_name one_body_dm_mo_beta_for_dft -r one_e_dm_mo_beta_for_dft
|
||||
qp_name one_body_dm_mo_diff -r one_e_dm_mo_diff
|
||||
qp_name one_body_dm_mo_for_dft -r one_e_dm_mo_for_dft
|
||||
qp_name one_body_dm_mo_spin_index -r one_e_dm_mo_spin_index
|
||||
qp_name one_body_grad_2_dm_alpha_at_r -r one_e_grad_2_dm_alpha_at_r
|
||||
qp_name one_body_grad_2_dm_beta_at_r -r one_e_grad_2_dm_beta_at_r
|
||||
qp_name one_body_spin_density_ao -r one_e_spin_density_ao
|
||||
qp_name one_body_spin_density_mo -r one_e_spin_density_mo
|
||||
qp_name one_electron_energy -r one_e_energy
|
||||
qp_name one_dm_alpha_in_r -r one_e_dm_alpha_in_r
|
||||
qp_name one_dm_and_grad_alpha_in_r -r one_e_dm_and_grad_alpha_in_r
|
||||
qp_name one_dm_and_grad_beta_in_r -r one_e_dm_and_grad_beta_in_r
|
||||
qp_name one_dm_beta_in_r -r one_e_dm_beta_in_r
|
||||
qp_name ezfio_set_aux_quantities_data_one_body_alpha_dm_mo -r ezfio_set_aux_quantities_data_one_e_alpha_dm_mo
|
||||
qp_name ezfio_set_aux_quantities_data_one_body_beta_dm_mo -r ezfio_set_aux_quantities_data_one_e_beta_dm_mo
|
||||
qp_name data_one_body_dm_alpha_mo -r data_one_e_dm_alpha_mo
|
||||
qp_name data_one_body_dm_beta_mo -r data_one_e_dm_beta_mo
|
||||
qp_name save_one_body_dm -r save_one_e_dm
|
||||
qp_name ezfio_set_aux_quantities_data_one_e_alpha_dm_mo -r ezfio_set_aux_quantities_data_one_e_dm_alpha_mo
|
||||
qp_name ezfio_set_aux_quantities_data_one_e_beta_dm_mo -r ezfio_set_aux_quantities_data_one_e_dm_beta_mo
|
||||
qp_name two_electron_energy -r two_e_energy
|
||||
|
|
|
|||
4
TODO
4
TODO
|
|
@ -1,3 +1,7 @@
|
|||
============
|
||||
Probleme with EMSL
|
||||
|
||||
|
||||
* Mettre le fichier LIB
|
||||
* Faire que le slave de Hartree-fock est le calcul des integrales AO en parallele
|
||||
|
||||
|
|
|
|||
|
|
@ -26,6 +26,7 @@
|
|||
users_guide/excited_states
|
||||
users_guide/natural_orbitals
|
||||
users_guide/plugins
|
||||
users_guide/qp_plugins
|
||||
users_guide/index
|
||||
|
||||
|
||||
|
|
@ -39,6 +40,7 @@
|
|||
programmers_guide/ezfio
|
||||
/programmers_guide/plugins
|
||||
programmers_guide/index
|
||||
programmers_guide/plugins
|
||||
|
||||
|
||||
.. toctree::
|
||||
|
|
|
|||
|
|
@ -105,13 +105,25 @@ The determinants in |SetDI| will be characterized as **internal**.
|
|||
Of course, such a procedure can be applied on any state and therefore can allow to treat both ground and excited states.
|
||||
|
||||
|
||||
Approximations to accelerate the selection
|
||||
------------------------------------------
|
||||
Stochastic approximations for the selection and the computation of |EPT|
|
||||
------------------------------------------------------------------------
|
||||
|
||||
The simple algorithm would be too slow to make calculations possible. Instead,
|
||||
we use the 3-class |CIPSI| approximation to accelerate the selection,
|
||||
:cite:`Evangelisti_1983` where instead of generating all possible |kalpha|,
|
||||
we only generate a subset which are likely to be selected.
|
||||
the |QP| uses a stochastic algorithm :cite:`Garniron_2017.2` in order to compute
|
||||
efficiently the |EPT| and to select on-the-fly the best Slater determinants.
|
||||
|
||||
In such a way, the selection step introduces no extra cost with respect to the |EPT| calculation and the |EPT|
|
||||
itself is unbiased but associated with a statistical error bar rapidly converging.
|
||||
|
||||
|
||||
Deterministic approximations for the selection
|
||||
----------------------------------------------
|
||||
|
||||
The following description was used in a previous version of the |CIPSI| algorithm
|
||||
which was less efficient. Nonetheless, it introduces the notions of **generator** and **selector** determinants
|
||||
which are much more general than the |CIPSI| algorithm that targets the |FCI| and can be used to realize virtually
|
||||
**any kind of CI in a selected way**.
|
||||
|
||||
|
||||
We define **generator** determinants, as determinants of the internal space
|
||||
from which the |kalpha| are generated.
|
||||
|
|
@ -124,6 +136,11 @@ The default is to use :option:`determinants threshold_generators` = 0.99 for
|
|||
the generators, and :option:`determinants threshold_selectors` = 0.999 for the
|
||||
selectors.
|
||||
|
||||
This is nothing but the 3-class |CIPSI| approximation to accelerate the selection,
|
||||
:cite:`Evangelisti_1983` where instead of generating all possible |kalpha|,
|
||||
we only generate a subset which are likely to be selected.
|
||||
|
||||
|
||||
The computation of |EPT| using a truncated wave function is biased,
|
||||
so if an accurate estimate of the |FCI| energy is desired, it is preferable
|
||||
to recompute |EPT| with the hybrid deterministic/stochastic algorithm
|
||||
|
|
@ -147,7 +164,7 @@ a selected |CAS-SD|. And if one add the rule to prevent for doing double
|
|||
excitations with two holes and two particles outside of the active space, one
|
||||
obtains a selected |DDCI| method.
|
||||
|
||||
All such things can be done very easily when programming the the |qp|.
|
||||
All such things can be done very easily when programming the |qp|.
|
||||
|
||||
-----------------------------------
|
||||
|
||||
|
|
|
|||
|
|
@ -18,7 +18,7 @@ on the density in order to speed up convergence.
|
|||
|
||||
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
|
||||
folder.
|
||||
|
||||
|
|
@ -41,12 +41,12 @@ EZFIO parameters
|
|||
Projected energy computed with the wave function
|
||||
|
||||
|
||||
.. option:: data_one_body_alpha_dm_mo
|
||||
.. option:: data_one_e_dm_alpha_mo
|
||||
|
||||
Alpha one body density matrix on the MO basis computed with the wave function
|
||||
Alpha one body density matrix on the |MO| basis computed with the wave function
|
||||
|
||||
|
||||
.. option:: data_one_body_beta_dm_mo
|
||||
.. option:: data_one_e_dm_beta_mo
|
||||
|
||||
Beta one body density matrix on the MO basis computed with the wave function
|
||||
Beta one body density matrix on the |MO| basis computed with the wave function
|
||||
|
||||
|
|
|
|||
|
|
@ -42,7 +42,45 @@ Subroutines / functions
|
|||
|
||||
File: :file:`cis.irp.f`
|
||||
|
||||
Configuration Interaction with Single excitations.
|
||||
Configuration Interaction with Single excitations.
|
||||
|
||||
This program takes a reference Slater determinant of ROHF-like occupancy,
|
||||
|
||||
and performs all single excitations on top of it, disregarding spatial symmetry and compute the "n_states" lowest eigenstates of that CI matrix. (see :option:`determinants n_states`)
|
||||
|
||||
This program can be useful in many cases:
|
||||
|
||||
* GROUND STATE CALCULATION: to be sure to have the lowest scf solution, perform an scf (see the :ref:`hartree_fock` module), then a cis,
|
||||
|
||||
save the natural orbitals (see :ref:`save_natorb`) and reperform an scf optimization from this MO guess
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
* EXCITED STATES CALCULATIONS: the lowest excited states are much likely to be dominanted by single-excitations.
|
||||
|
||||
Therefore, running a cis will save the "n_states" lowest states within the CIS space
|
||||
|
||||
in the EZFIO folder, which can afterward be used as guess wave functions for a further
|
||||
|
||||
multi-state fci calculation if you specify "read_wf" = True before running the fci executable.
|
||||
|
||||
Also, if you specify "s2_eig" = True, the cis will only retain states having the good value :math:`S^2` value (see expected_s2).
|
||||
|
||||
If "s2_eig" = False, it will take the lowest n_states, whatever multiplicity they are.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
Note: if you would like to discard some orbitals, use qp_set_mo_class to specify:
|
||||
|
||||
* "core" orbitals which will be always doubly occupied
|
||||
|
||||
* "act" orbitals where an electron can be either excited from or to
|
||||
|
||||
* "del" orbitals which will be never occupied
|
||||
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -42,7 +42,43 @@ Subroutines / functions
|
|||
|
||||
File: :file:`cisd.irp.f`
|
||||
|
||||
Configuration Interaction with Single and Double excitations.
|
||||
Configuration Interaction with Single and Double excitations.
|
||||
|
||||
This program takes a reference Slater determinant of ROHF-like occupancy,
|
||||
|
||||
and performs all single and double excitations on top of it, disregarding spatial symmetry and compute the "n_states" lowest eigenstates of that CI matrix.
|
||||
|
||||
This program can be useful in many cases:
|
||||
|
||||
* GROUND STATE CALCULATION: if even after a cis calculation, natural orbitals and then scf optimization, you are not sure to have the lowest scf solution, do the same strategy with the cisd executable to generate the natural orbitals as a guess for the scf.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
* EXCITED STATES CALCULATIONS: the lowest excited states are much likely to be dominanted by single- or double-excitations.
|
||||
|
||||
Therefore, running a cis will save the "n_states" lowest states within the CISD space
|
||||
|
||||
in the EZFIO folder, which can afterward be used as guess wave functions for a further
|
||||
|
||||
multi-state fci calculation if you specify "read_wf" = True before running the fci executable.
|
||||
|
||||
Also, if you specify "s2_eig" = True, the cisd will only retain states having the good value :math:`S^2` value (see expected_s2).
|
||||
|
||||
If "s2_eig" = False, it will take the lowest n_states, whatever multiplicity they are.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
Note: if you would like to discard some orbitals, use qp_set_mo_class to specify:
|
||||
|
||||
* "core" orbitals which will be always doubly occupied
|
||||
|
||||
* "act" orbitals where an electron can be either excited from or to
|
||||
|
||||
* "del" orbitals which will be never occupied
|
||||
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -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
|
||||
|
||||
.. 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
|
||||
|
||||
.. 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`
|
||||
|
||||
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -199,7 +199,7 @@ Providers
|
|||
|
||||
Norm of the :math:`\alpha` and :math:`\beta` spin determinants in the wave function:
|
||||
|
||||
||Da||_i \sum_j C_{ij}**2
|
||||
:math:`||D_\alpha||_i = \sum_j C_{ij}^2`
|
||||
|
||||
|
||||
|
||||
|
|
@ -215,7 +215,7 @@ Providers
|
|||
|
||||
Norm of the :math:`\alpha` and :math:`\beta` spin determinants in the wave function:
|
||||
|
||||
||Da||_i \sum_j C_{ij}**2
|
||||
:math:`||D_\alpha||_i = \sum_j C_{ij}^2`
|
||||
|
||||
|
||||
|
||||
|
|
@ -451,7 +451,7 @@ Providers
|
|||
integer(bit_kind), allocatable :: psi_det_alpha_unique (N_int,psi_det_size)
|
||||
integer :: n_det_alpha_unique
|
||||
|
||||
File: :file:`spindeterminants.irp.f_template_143`
|
||||
File: :file:`spindeterminants.irp.f_template_144`
|
||||
|
||||
Unique :math:`\alpha` determinants
|
||||
|
||||
|
|
@ -465,7 +465,7 @@ Providers
|
|||
integer(bit_kind), allocatable :: psi_det_beta_unique (N_int,psi_det_size)
|
||||
integer :: n_det_beta_unique
|
||||
|
||||
File: :file:`spindeterminants.irp.f_template_143`
|
||||
File: :file:`spindeterminants.irp.f_template_144`
|
||||
|
||||
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
|
||||
|
||||
.. code:: text
|
||||
|
|
@ -797,9 +959,9 @@ Providers
|
|||
|
||||
File: :file:`spindeterminants.irp.f`
|
||||
|
||||
Sparse coefficient matrix if the wave function is expressed in a bilinear form : D_a^t C D_b
|
||||
Sparse coefficient matrix if the wave function is expressed in a bilinear form : :math:`D_\alpha^\dagger.C.D_\beta`
|
||||
|
||||
Rows are :math:`\alpha` determinants and columns are :math:`\beta.`
|
||||
Rows are :math:`\alpha` determinants and columns are :math:`\beta` .
|
||||
|
||||
Order refers to psi_det
|
||||
|
||||
|
|
@ -818,9 +980,9 @@ Providers
|
|||
|
||||
:math:`D_\alpha^\dagger.C.D_\beta`
|
||||
|
||||
Rows are :math:`\alpha` determinants and columns are :math:`\beta.`
|
||||
Rows are :math:`\alpha` determinants and columns are :math:`\beta` .
|
||||
|
||||
Order refers to psi_det
|
||||
Order refers to ``psi_det``
|
||||
|
||||
|
||||
|
||||
|
|
@ -836,9 +998,9 @@ Providers
|
|||
|
||||
File: :file:`spindeterminants.irp.f`
|
||||
|
||||
Sparse coefficient matrix if the wave function is expressed in a bilinear form : D_a^t C D_b
|
||||
Sparse coefficient matrix if the wave function is expressed in a bilinear form : :math:`D_\alpha^\dagger.C.D_\beta`
|
||||
|
||||
Rows are :math:`\alpha` determinants and columns are :math:`\beta.`
|
||||
Rows are :math:`\alpha` determinants and columns are :math:`\beta` .
|
||||
|
||||
Order refers to psi_det
|
||||
|
||||
|
|
@ -853,7 +1015,7 @@ Providers
|
|||
|
||||
File: :file:`spindeterminants.irp.f`
|
||||
|
||||
Order which allows to go from psi_bilinear_matrix to psi_det
|
||||
Order which allows to go from ``psi_bilinear_matrix`` to ``psi_det``
|
||||
|
||||
|
||||
|
||||
|
|
@ -866,7 +1028,7 @@ Providers
|
|||
|
||||
File: :file:`spindeterminants.irp.f`
|
||||
|
||||
Order which allows to go from psi_bilinear_matrix_order_transp to psi_bilinear_matrix
|
||||
Order which allows to go from ``psi_bilinear_matrix_order_transp`` to ``psi_bilinear_matrix``
|
||||
|
||||
|
||||
|
||||
|
|
@ -882,9 +1044,9 @@ Providers
|
|||
|
||||
File: :file:`spindeterminants.irp.f`
|
||||
|
||||
Sparse coefficient matrix if the wave function is expressed in a bilinear form : D_a^t C D_b
|
||||
Sparse coefficient matrix if the wave function is expressed in a bilinear form : :math:`D_\alpha^\dagger.C.D_\beta`
|
||||
|
||||
Rows are :math:`\alpha` determinants and columns are :math:`\beta.`
|
||||
Rows are :math:`\alpha` determinants and columns are :math:`\beta` .
|
||||
|
||||
Order refers to psi_det
|
||||
|
||||
|
|
@ -902,11 +1064,11 @@ Providers
|
|||
|
||||
File: :file:`spindeterminants.irp.f`
|
||||
|
||||
Transpose of psi_bilinear_matrix
|
||||
Transpose of ``psi_bilinear_matrix``
|
||||
|
||||
:math:`D_\beta^\dagger.C^\dagger.D_\alpha`
|
||||
|
||||
Rows are :math:`\alpha` determinants and columns are :math:`\beta` , but the matrix is stored in row major format
|
||||
Rows are :math:`\alpha` determinants and columns are :math:`\beta` , but the matrix is stored in row major format.
|
||||
|
||||
|
||||
|
||||
|
|
@ -922,11 +1084,11 @@ Providers
|
|||
|
||||
File: :file:`spindeterminants.irp.f`
|
||||
|
||||
Transpose of psi_bilinear_matrix
|
||||
Transpose of ``psi_bilinear_matrix``
|
||||
|
||||
:math:`D_\beta^\dagger.C^\dagger.D_\alpha`
|
||||
|
||||
Rows are :math:`\alpha` determinants and columns are :math:`\beta` , but the matrix is stored in row major format
|
||||
Rows are :math:`\alpha` determinants and columns are :math:`\beta` , but the matrix is stored in row major format.
|
||||
|
||||
|
||||
|
||||
|
|
@ -942,11 +1104,11 @@ Providers
|
|||
|
||||
File: :file:`spindeterminants.irp.f`
|
||||
|
||||
Transpose of psi_bilinear_matrix
|
||||
Transpose of ``psi_bilinear_matrix``
|
||||
|
||||
:math:`D_\beta^\dagger.C^\dagger.D_\alpha`
|
||||
|
||||
Rows are :math:`\alpha` determinants and columns are :math:`\beta` , but the matrix is stored in row major format
|
||||
Rows are :math:`\alpha` determinants and columns are :math:`\beta` , but the matrix is stored in row major format.
|
||||
|
||||
|
||||
|
||||
|
|
@ -959,7 +1121,7 @@ Providers
|
|||
|
||||
File: :file:`spindeterminants.irp.f`
|
||||
|
||||
Location of the columns in the psi_bilinear_matrix
|
||||
Location of the columns in the ``psi_bilinear_matrix``
|
||||
|
||||
|
||||
|
||||
|
|
@ -975,11 +1137,11 @@ Providers
|
|||
|
||||
File: :file:`spindeterminants.irp.f`
|
||||
|
||||
Transpose of psi_bilinear_matrix
|
||||
Transpose of ``psi_bilinear_matrix``
|
||||
|
||||
:math:`D_\beta^\dagger.C^\dagger.D_\alpha`
|
||||
|
||||
Rows are :math:`\alpha` determinants and columns are :math:`\beta` , but the matrix is stored in row major format
|
||||
Rows are :math:`\alpha` determinants and columns are :math:`\beta` , but the matrix is stored in row major format.
|
||||
|
||||
|
||||
|
||||
|
|
@ -995,9 +1157,9 @@ Providers
|
|||
|
||||
File: :file:`spindeterminants.irp.f`
|
||||
|
||||
Sparse coefficient matrix if the wave function is expressed in a bilinear form : D_a^t C D_b
|
||||
Sparse coefficient matrix if the wave function is expressed in a bilinear form : :math:`D_\alpha^\dagger.C.D_\beta`
|
||||
|
||||
Rows are :math:`\alpha` determinants and columns are :math:`\beta.`
|
||||
Rows are :math:`\alpha` determinants and columns are :math:`\beta` .
|
||||
|
||||
Order refers to psi_det
|
||||
|
||||
|
|
@ -1215,7 +1377,7 @@ Providers
|
|||
integer(bit_kind), allocatable :: psi_det_alpha_unique (N_int,psi_det_size)
|
||||
integer :: n_det_alpha_unique
|
||||
|
||||
File: :file:`spindeterminants.irp.f_template_143`
|
||||
File: :file:`spindeterminants.irp.f_template_144`
|
||||
|
||||
Unique :math:`\alpha` determinants
|
||||
|
||||
|
|
@ -1242,7 +1404,7 @@ Providers
|
|||
integer(bit_kind), allocatable :: psi_det_beta_unique (N_int,psi_det_size)
|
||||
integer :: n_det_beta_unique
|
||||
|
||||
File: :file:`spindeterminants.irp.f_template_143`
|
||||
File: :file:`spindeterminants.irp.f_template_144`
|
||||
|
||||
Unique :math:`\beta` determinants
|
||||
|
||||
|
|
@ -1335,7 +1497,7 @@ Providers
|
|||
|
||||
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`
|
||||
|
||||
|
||||
|
||||
|
|
@ -1624,7 +1786,7 @@ Providers
|
|||
|
||||
File: :file:`spindeterminants.irp.f`
|
||||
|
||||
Dimension of the singles_alpha array
|
||||
Dimension of the ``singles_alpha`` array
|
||||
|
||||
|
||||
|
||||
|
|
@ -1638,7 +1800,7 @@ Providers
|
|||
|
||||
File: :file:`spindeterminants.irp.f`
|
||||
|
||||
Dimension of the singles_alpha array
|
||||
Dimension of the ``singles_alpha`` array
|
||||
|
||||
|
||||
|
||||
|
|
@ -1651,7 +1813,7 @@ Providers
|
|||
|
||||
File: :file:`spindeterminants.irp.f`
|
||||
|
||||
Dimension of the singles_alpha array
|
||||
Dimension of the ``singles_alpha`` array
|
||||
|
||||
|
||||
|
||||
|
|
@ -1929,7 +2091,7 @@ Subroutines / functions
|
|||
|
||||
File: :file:`spindeterminants.irp.f`
|
||||
|
||||
Overwrites psi_det and psi_coef with the wf in bilinear order
|
||||
Overwrites ``psi_det`` and ``psi_coef`` with the wave function in bilinear order
|
||||
|
||||
|
||||
|
||||
|
|
@ -1985,7 +2147,7 @@ Subroutines / functions
|
|||
|
||||
File: :file:`spindeterminants.irp.f`
|
||||
|
||||
Generate a wave function containing all possible products of :math:`\alpha` and :math:`\beta` determinants
|
||||
Generates a wave function containing all possible products of :math:`\alpha` and :math:`\beta` determinants
|
||||
|
||||
|
||||
|
||||
|
|
@ -2289,7 +2451,7 @@ Subroutines / functions
|
|||
|
||||
File: :file:`spindeterminants.irp.f`
|
||||
|
||||
Create a wave function from all possible :math:`\alpha \times \beta` determinants
|
||||
Creates a wave function from all possible :math:`\alpha \times \beta` determinants
|
||||
|
||||
|
||||
|
||||
|
|
@ -2337,7 +2499,7 @@ Subroutines / functions
|
|||
|
||||
subroutine get_all_spin_doubles_2(buffer, idx, spindet, size_buffer, doubles, n_doubles)
|
||||
|
||||
File: :file:`spindeterminants.irp.f_template_1221`
|
||||
File: :file:`spindeterminants.irp.f_template_1223`
|
||||
|
||||
|
||||
|
||||
|
|
@ -2355,7 +2517,7 @@ Subroutines / functions
|
|||
|
||||
subroutine get_all_spin_doubles_3(buffer, idx, spindet, size_buffer, doubles, n_doubles)
|
||||
|
||||
File: :file:`spindeterminants.irp.f_template_1221`
|
||||
File: :file:`spindeterminants.irp.f_template_1223`
|
||||
|
||||
|
||||
|
||||
|
|
@ -2373,7 +2535,7 @@ Subroutines / functions
|
|||
|
||||
subroutine get_all_spin_doubles_4(buffer, idx, spindet, size_buffer, doubles, n_doubles)
|
||||
|
||||
File: :file:`spindeterminants.irp.f_template_1221`
|
||||
File: :file:`spindeterminants.irp.f_template_1223`
|
||||
|
||||
|
||||
|
||||
|
|
@ -2391,7 +2553,7 @@ Subroutines / functions
|
|||
|
||||
subroutine get_all_spin_doubles_N_int(buffer, idx, spindet, size_buffer, doubles, n_doubles)
|
||||
|
||||
File: :file:`spindeterminants.irp.f_template_1221`
|
||||
File: :file:`spindeterminants.irp.f_template_1223`
|
||||
|
||||
|
||||
|
||||
|
|
@ -2445,7 +2607,7 @@ Subroutines / functions
|
|||
|
||||
subroutine get_all_spin_singles_2(buffer, idx, spindet, size_buffer, singles, n_singles)
|
||||
|
||||
File: :file:`spindeterminants.irp.f_template_1221`
|
||||
File: :file:`spindeterminants.irp.f_template_1223`
|
||||
|
||||
|
||||
|
||||
|
|
@ -2463,7 +2625,7 @@ Subroutines / functions
|
|||
|
||||
subroutine get_all_spin_singles_3(buffer, idx, spindet, size_buffer, singles, n_singles)
|
||||
|
||||
File: :file:`spindeterminants.irp.f_template_1221`
|
||||
File: :file:`spindeterminants.irp.f_template_1223`
|
||||
|
||||
|
||||
|
||||
|
|
@ -2481,7 +2643,7 @@ Subroutines / functions
|
|||
|
||||
subroutine get_all_spin_singles_4(buffer, idx, spindet, size_buffer, singles, n_singles)
|
||||
|
||||
File: :file:`spindeterminants.irp.f_template_1221`
|
||||
File: :file:`spindeterminants.irp.f_template_1223`
|
||||
|
||||
|
||||
|
||||
|
|
@ -2505,7 +2667,7 @@ Subroutines / functions
|
|||
|
||||
Returns the indices of all the single and double excitations in the list of unique :math:`\alpha` determinants.
|
||||
|
||||
/!\ : The buffer is transposed !
|
||||
Warning: The buffer is transposed.
|
||||
|
||||
|
||||
|
||||
|
|
@ -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)
|
||||
|
||||
File: :file:`spindeterminants.irp.f_template_1221`
|
||||
File: :file:`spindeterminants.irp.f_template_1223`
|
||||
|
||||
|
||||
|
||||
|
|
@ -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)
|
||||
|
||||
File: :file:`spindeterminants.irp.f_template_1221`
|
||||
File: :file:`spindeterminants.irp.f_template_1223`
|
||||
|
||||
|
||||
|
||||
|
|
@ -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)
|
||||
|
||||
File: :file:`spindeterminants.irp.f_template_1221`
|
||||
File: :file:`spindeterminants.irp.f_template_1223`
|
||||
|
||||
|
||||
|
||||
|
|
@ -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)
|
||||
|
||||
File: :file:`spindeterminants.irp.f_template_1221`
|
||||
File: :file:`spindeterminants.irp.f_template_1223`
|
||||
|
||||
|
||||
|
||||
|
|
@ -2619,7 +2781,7 @@ Subroutines / functions
|
|||
|
||||
subroutine get_all_spin_singles_N_int(buffer, idx, spindet, size_buffer, singles, n_singles)
|
||||
|
||||
File: :file:`spindeterminants.irp.f_template_1221`
|
||||
File: :file:`spindeterminants.irp.f_template_1223`
|
||||
|
||||
|
||||
|
||||
|
|
@ -3573,7 +3735,7 @@ Subroutines / functions
|
|||
|
||||
File: :file:`spindeterminants.irp.f`
|
||||
|
||||
Return an integer(8) corresponding to a determinant index for searching
|
||||
Returns an integer(8) corresponding to a determinant index for searching
|
||||
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -16,7 +16,7 @@ The main providers for this module are:
|
|||
|
||||
* `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.
|
||||
* `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.
|
||||
|
||||
|
||||
|
||||
|
|
@ -31,6 +31,7 @@ Providers
|
|||
|
||||
double precision, allocatable :: aos_grad_in_r_array (ao_num,n_points_final_grid,3)
|
||||
double precision, allocatable :: aos_grad_in_r_array_transp (n_points_final_grid,ao_num,3)
|
||||
double precision, allocatable :: aos_grad_in_r_array_transp_xyz (3,n_points_final_grid,ao_num)
|
||||
|
||||
File: :file:`ao_in_r.irp.f`
|
||||
|
||||
|
|
@ -49,6 +50,26 @@ Providers
|
|||
|
||||
double precision, allocatable :: aos_grad_in_r_array (ao_num,n_points_final_grid,3)
|
||||
double precision, allocatable :: aos_grad_in_r_array_transp (n_points_final_grid,ao_num,3)
|
||||
double precision, allocatable :: aos_grad_in_r_array_transp_xyz (3,n_points_final_grid,ao_num)
|
||||
|
||||
File: :file:`ao_in_r.irp.f`
|
||||
|
||||
aos_grad_in_r_array(i,j,k) = value of the kth component of the gradient of ith ao on the jth grid point
|
||||
|
||||
aos_grad_in_r_array_transp(i,j,k) = value of the kth component of the gradient of jth ao on the ith grid point
|
||||
|
||||
k = 1 : x, k= 2, y, k 3, z
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: aos_grad_in_r_array_transp_xyz
|
||||
|
||||
.. code:: text
|
||||
|
||||
double precision, allocatable :: aos_grad_in_r_array (ao_num,n_points_final_grid,3)
|
||||
double precision, allocatable :: aos_grad_in_r_array_transp (n_points_final_grid,ao_num,3)
|
||||
double precision, allocatable :: aos_grad_in_r_array_transp_xyz (3,n_points_final_grid,ao_num)
|
||||
|
||||
File: :file:`ao_in_r.irp.f`
|
||||
|
||||
|
|
@ -315,6 +336,126 @@ 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
|
||||
-----------------------
|
||||
|
||||
|
|
|
|||
|
|
@ -1344,7 +1344,7 @@ Providers
|
|||
|
||||
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
|
||||
|
||||
|
||||
|
||||
|
|
@ -1359,7 +1359,7 @@ Providers
|
|||
|
||||
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
|
||||
|
||||
|
||||
|
||||
|
|
@ -1374,7 +1374,7 @@ Providers
|
|||
|
||||
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
|
||||
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -66,7 +66,45 @@ Subroutines / functions
|
|||
|
||||
File: :file:`fci.irp.f`
|
||||
|
||||
Selected Full Configuration Interaction with stochastic selection and PT2.
|
||||
Selected Full Configuration Interaction with stochastic selection and PT2.
|
||||
|
||||
This program performs a CIPSI-like selected CI using a stochastic scheme for both
|
||||
|
||||
the selection of the important Slater determinants and the computation of the PT2 correction.
|
||||
|
||||
This CIPSI-like algorithm will be performed for the "n_states" lowest states of the variational space (see :option:`determinants n_det_max`)
|
||||
|
||||
The fci program will stop when reaching at least one the two following conditions:
|
||||
|
||||
* number of Slater determinant > "n_det_max" (see :option:`determinants n_det_max`)
|
||||
|
||||
* |PT2| < "pt2_max" (see :option:`perturbation pt2_max`)
|
||||
|
||||
|
||||
|
||||
The following other options can be of interest:
|
||||
|
||||
If "read_wf" = False, it starts with a ROHF-like Slater determinant as a guess wave function.
|
||||
|
||||
If "read_wf" = True , it starts with the wave function(s) stored in the EZFIO folder as guess wave function(s).
|
||||
|
||||
(see :option:`determinants read_wf`)
|
||||
|
||||
If "s2_eig" = True, it will systematically add all necessary Slater determinants in order
|
||||
|
||||
to have a pure spin wave function with an :math:`S^2` value corresponding to "expected_s2".
|
||||
|
||||
(see :option:`determinants s2_eig` and :option:`determinants expected_s2`)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
For excited states calculations, it is recommended to start with a cis or cisd guess wave functions
|
||||
|
||||
for the "n_states", and to set "s2_eig" = True.
|
||||
|
||||
|
||||
|
||||
|
|
@ -80,7 +118,13 @@ Subroutines / functions
|
|||
|
||||
File: :file:`pt2.irp.f`
|
||||
|
||||
Second order perturbative correction to the wave function contained in the EZFIO directory.
|
||||
Second order perturbative correction to the wave function contained in the EZFIO directory.
|
||||
|
||||
This programs runs the stochastic PT2 correction on all "n_states" wave function stored in the EZFIO folder (see :option:`determinant n_states`).
|
||||
|
||||
The option for the PT2 correction are the "pt2_relative_error" which is the relative stochastic
|
||||
|
||||
error on the PT2 to reach before stopping the stochastic sampling. (see :option:`perturbation pt2_relative_error`)
|
||||
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -57,8 +57,8 @@ Providers
|
|||
.. code:: text
|
||||
|
||||
double precision :: ks_energy
|
||||
double precision :: two_electron_energy
|
||||
double precision :: one_electron_energy
|
||||
double precision :: two_e_energy
|
||||
double precision :: one_e_energy
|
||||
double precision :: fock_matrix_energy
|
||||
double precision :: trace_potential_xc
|
||||
|
||||
|
|
|
|||
|
|
@ -147,8 +147,25 @@ Providers
|
|||
.. code:: text
|
||||
|
||||
double precision :: rs_ks_energy
|
||||
double precision :: two_electron_energy
|
||||
double precision :: one_electron_energy
|
||||
double precision :: two_e_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_e_energy
|
||||
double precision :: one_e_energy
|
||||
double precision :: fock_matrix_energy
|
||||
double precision :: trace_potential_xc
|
||||
|
||||
|
|
@ -181,8 +198,8 @@ Providers
|
|||
.. code:: text
|
||||
|
||||
double precision :: rs_ks_energy
|
||||
double precision :: two_electron_energy
|
||||
double precision :: one_electron_energy
|
||||
double precision :: two_e_energy
|
||||
double precision :: one_e_energy
|
||||
double precision :: fock_matrix_energy
|
||||
double precision :: trace_potential_xc
|
||||
|
||||
|
|
@ -198,8 +215,25 @@ Providers
|
|||
.. code:: text
|
||||
|
||||
double precision :: rs_ks_energy
|
||||
double precision :: two_electron_energy
|
||||
double precision :: one_electron_energy
|
||||
double precision :: two_e_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_e_energy
|
||||
|
||||
.. code:: text
|
||||
|
||||
double precision :: rs_ks_energy
|
||||
double precision :: two_e_energy
|
||||
double precision :: one_e_energy
|
||||
double precision :: fock_matrix_energy
|
||||
double precision :: trace_potential_xc
|
||||
|
||||
|
|
|
|||
|
|
@ -268,7 +268,21 @@ Subroutines / functions
|
|||
|
||||
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`
|
||||
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -25,7 +25,7 @@ Subroutines / functions
|
|||
|
||||
File: :file:`diagonalize_h.irp.f`
|
||||
|
||||
program that extracts the N_states lowest states of the Hamiltonian within the set of Slater determinants stored in the EZFIO folder
|
||||
program that extracts the `n_states` lowest states of the Hamiltonian within the set of Slater determinants stored in the EZFIO folder
|
||||
|
||||
|
||||
|
||||
|
|
@ -39,7 +39,17 @@ Subroutines / functions
|
|||
|
||||
File: :file:`fcidump.irp.f`
|
||||
|
||||
Produce a FCIDUMP file
|
||||
Produce a regular FCIDUMP file from the MOs stored in the EZFIO folder.
|
||||
|
||||
To specify an active space, the class of the mos have to set in the EZFIO folder (see set_mo_class/qp_set_mo_class).
|
||||
|
||||
The fcidump program supports 3 types of MO_class :
|
||||
|
||||
* the "core" orbitals which are always doubly occupied in the calculation
|
||||
|
||||
* the "del" orbitals that are never occupied in the calculation
|
||||
|
||||
* the "act" orbitals that will be occupied by a varying number of electrons
|
||||
|
||||
|
||||
|
||||
|
|
@ -53,7 +63,11 @@ Subroutines / functions
|
|||
|
||||
File: :file:`four_idx_transform.irp.f`
|
||||
|
||||
4-index transformation of two-electron integrals from AO to MO integrals
|
||||
4-index transformation of two-electron integrals from AO to MO integrals.
|
||||
|
||||
This program will compute the two-electron integrals on the MO basis and store it into the EZFIO folder.
|
||||
|
||||
This program can be useful if the AO --> MO transformation is an expensive step by itself.
|
||||
|
||||
|
||||
|
||||
|
|
@ -81,7 +95,13 @@ Subroutines / functions
|
|||
|
||||
File: :file:`print_e_conv.irp.f`
|
||||
|
||||
program that prints in a human readable format the convergence of the CIPSI algorithm
|
||||
program that prints in a human readable format the convergence of the CIPSI algorithm.
|
||||
|
||||
for all istate, this program produces
|
||||
|
||||
* a file "EZFIO.istate.conv" containing the variational and var+PT2 energies as a function of N_det
|
||||
|
||||
* for istate > 1, a file EZFIO.istate.delta_e.conv containing the energy difference (both var and var+PT2) with the ground state as a function of N_det
|
||||
|
||||
|
||||
|
||||
|
|
@ -95,7 +115,7 @@ Subroutines / functions
|
|||
|
||||
File: :file:`print_wf.irp.f`
|
||||
|
||||
print the wave function stored in the EZFIO folder in the intermediate normalization
|
||||
print the wave function stored in the EZFIO folder in the intermediate normalization.
|
||||
|
||||
it also prints a lot of information regarding the excitation operators from the reference determinant
|
||||
|
||||
|
|
@ -129,7 +149,15 @@ Subroutines / functions
|
|||
|
||||
File: :file:`save_natorb.irp.f`
|
||||
|
||||
Save natural MOs into the EZFIO
|
||||
Save natural MOs into the EZFIO
|
||||
|
||||
This program reads the wave function stored in the EZFIO folder,
|
||||
|
||||
extracts the corresponding natural orbitals and set them as the new MOs
|
||||
|
||||
If this is a multi-state calculation, the density matrix that produces the natural orbitals
|
||||
|
||||
is obtained from a state-averaged of the density matrices of each state with the corresponding state_average_weight (see the doc of state_average_weight).
|
||||
|
||||
|
||||
|
||||
|
|
@ -153,6 +181,24 @@ 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 this density in a further calculation.
|
||||
|
||||
This can be used to perform damping on the density in RS-DFT calculation (see the density_for_dft module).
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: save_ortho_mos
|
||||
|
||||
.. code:: text
|
||||
|
|
@ -161,7 +207,13 @@ Subroutines / functions
|
|||
|
||||
File: :file:`save_ortho_mos.irp.f`
|
||||
|
||||
Save orthonormalized MOs in the EZFIO.
|
||||
Save orthonormalized MOs in the EZFIO.
|
||||
|
||||
This program reads the current MOs, computes the corresponding overlap matrix in the MO basis
|
||||
|
||||
and perform a Lowdin orthonormalization : :math:`MO_{new} = S^{-1/2} MO_{guess}`.
|
||||
|
||||
Thanks to the Lowdin orthonormalization, the new MOs are the most similar to the guess MOs.
|
||||
|
||||
|
||||
|
||||
|
|
@ -203,7 +255,7 @@ Subroutines / functions
|
|||
|
||||
File: :file:`write_integrals_erf.irp.f`
|
||||
|
||||
Saves the two-electron erf integrals into the EZFIO
|
||||
Saves the two-electron integrals with the :math:`erf(\mu r_{12})/r_{12}` oprerator into the EZFIO folder
|
||||
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -92,6 +92,7 @@ Index of Providers
|
|||
* :c:data:`aos_dvx_beta_pbe_w`
|
||||
* :c:data:`aos_grad_in_r_array`
|
||||
* :c:data:`aos_grad_in_r_array_transp`
|
||||
* :c:data:`aos_grad_in_r_array_transp_xyz`
|
||||
* :c:data:`aos_in_r_array`
|
||||
* :c:data:`aos_in_r_array_transp`
|
||||
* :c:data:`aos_lapl_in_r_array`
|
||||
|
|
@ -152,6 +153,8 @@ Index of Providers
|
|||
* :c:data:`data_energy_var`
|
||||
* :c:data:`data_one_body_alpha_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_sze_max`
|
||||
* :c:data:`degree_max_generators`
|
||||
|
|
@ -470,9 +473,11 @@ Index of Providers
|
|||
* :c:data:`one_body_dm_mo_alpha`
|
||||
* :c:data:`one_body_dm_mo_alpha_average`
|
||||
* :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_average`
|
||||
* :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_for_dft`
|
||||
* :c:data:`one_body_dm_mo_spin_index`
|
||||
|
|
@ -486,6 +491,33 @@ Index of Providers
|
|||
* :c:data:`one_dm_and_grad_alpha_in_r`
|
||||
* :c:data:`one_dm_and_grad_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:`only_expected_s2`
|
||||
* :c:data:`output_cpu_time_0`
|
||||
|
|
@ -695,6 +727,7 @@ Index of Providers
|
|||
* :c:data:`trace_v_hxc`
|
||||
* :c:data:`trace_v_xc`
|
||||
* :c:data:`transpose`
|
||||
* :c:data:`two_e_energy`
|
||||
* :c:data:`two_electron_energy`
|
||||
* :c:data:`unpaired_alpha_electrons`
|
||||
* :c:data:`used_weight`
|
||||
|
|
@ -1112,6 +1145,7 @@ Index of Subroutines/Functions
|
|||
* :c:func:`mo_as_svd_vectors_of_mo_matrix`
|
||||
* :c:func:`mo_as_svd_vectors_of_mo_matrix_eig`
|
||||
* :c:func:`mo_to_ao`
|
||||
* :c:func:`mo_to_ao_no_overlap`
|
||||
* :c:func:`mo_two_e_integral`
|
||||
* :c:func:`mo_two_e_integral_erf`
|
||||
* :c:func:`mo_two_e_integrals_erf_index`
|
||||
|
|
@ -1256,6 +1290,7 @@ Index of Subroutines/Functions
|
|||
* :c:func:`save_natorb`
|
||||
* :c:func:`save_natural_mos`
|
||||
* :c:func:`save_one_body_dm`
|
||||
* :c:func:`save_one_e_dm`
|
||||
* :c:func:`save_ortho_mos`
|
||||
* :c:func:`save_ref_determinant`
|
||||
* :c:func:`save_wavefunction`
|
||||
|
|
|
|||
|
|
@ -5,6 +5,8 @@ configure
|
|||
|
||||
.. program:: configure
|
||||
|
||||
Program that can either configure the compilations options and download/install external dependencies (see the installation description).
|
||||
|
||||
Usage
|
||||
-----
|
||||
|
||||
|
|
|
|||
|
|
@ -7,7 +7,7 @@ Working with external plugins
|
|||
plugins need to be downloaded and installed in the ``$QP_ROOT/plugins``
|
||||
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
|
||||
repository can be selected for installation.
|
||||
|
||||
|
|
@ -47,5 +47,5 @@ To remove the module, run
|
|||
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
|
||||
|
||||
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
|
||||
installed/uninstalled of created.
|
||||
|
||||
|
|
@ -62,3 +62,49 @@ Usage
|
|||
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 $QP_ROOT
|
||||
ninja
|
||||
|
||||
Then, if you go back to the plugin directory you just installed, you should see all the executables/scripts which have been created and
|
||||
which are now available with the `qp_run` command.
|
||||
|
|
|
|||
|
|
@ -30,6 +30,8 @@ level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
|||
.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
|
||||
..
|
||||
.sp
|
||||
Program that can either configure the compilations options and download/install external dependencies (see the installation description).
|
||||
.SH USAGE
|
||||
.INDENT 0.0
|
||||
.INDENT 3.5
|
||||
|
|
|
|||
|
|
@ -35,7 +35,7 @@ level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
|||
plugins need to be downloaded and installed in the \fB$QP_ROOT/plugins\fP
|
||||
directory.
|
||||
.sp
|
||||
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
|
||||
repository can be selected for installation.
|
||||
.sp
|
||||
|
|
@ -93,6 +93,8 @@ qp_plugins uninstall ext_module
|
|||
.fi
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.sp
|
||||
For a more detailed explanation and an example, see qp_plugins\&.
|
||||
.SH AUTHOR
|
||||
A. Scemama, E. Giner
|
||||
.SH COPYRIGHT
|
||||
|
|
|
|||
|
|
@ -31,7 +31,7 @@ level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
|||
.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
|
||||
..
|
||||
.sp
|
||||
This command deals with all external plugings of \fIQuantum Package\fP\&. Plugin repositories can
|
||||
This command deals with all external plugins of \fIQuantum Package\fP\&. Plugin repositories can
|
||||
be downloaded, and the plugins in these repositories can be
|
||||
installed/uninstalled of created.
|
||||
.SH USAGE
|
||||
|
|
@ -101,6 +101,69 @@ Create a new plugin named \fBplugin_name\fP (in local repository by default).
|
|||
.B \-r <repository>
|
||||
Specify in which repository the new plugin will be created.
|
||||
.UNINDENT
|
||||
.SH EXAMPLE
|
||||
.sp
|
||||
Let us download, install and compile some specific external plugins from \fI\%https://gitlab.com/eginer/qp_plugins_eginer\fP .
|
||||
.sp
|
||||
First, download the git repo associated to these plugins. To do so, first go to the \fIplugins\fP directory in the \fIQuantum Package\fP and execute:
|
||||
.INDENT 0.0
|
||||
.INDENT 3.5
|
||||
.sp
|
||||
.nf
|
||||
.ft C
|
||||
qp_plugins download https://gitlab.com/eginer/qp_plugins_eginer
|
||||
.ft P
|
||||
.fi
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.sp
|
||||
This will create in the directory \fIplugins\fP a local copy of the git repo located at the URL you indicated.
|
||||
Then, go in \fIqp_plugins_eginer/stable/\fP
|
||||
.INDENT 0.0
|
||||
.INDENT 3.5
|
||||
.sp
|
||||
.nf
|
||||
.ft C
|
||||
cd qp_plugins_eginer/stable/
|
||||
.ft P
|
||||
.fi
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.sp
|
||||
In the directory \fIstable\fP, 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 \fIQuantum Package\fP\&.
|
||||
.sp
|
||||
Now let us install the plugin \fIrsdft_cipsi\fP:
|
||||
.INDENT 0.0
|
||||
.INDENT 3.5
|
||||
.sp
|
||||
.nf
|
||||
.ft C
|
||||
qp_plugins install rsdft_cipsi
|
||||
.ft P
|
||||
.fi
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.sp
|
||||
This will link this directory to the \fIQuantum Package\fP 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 \fIQuantum Package\fP\&.
|
||||
.sp
|
||||
Then, to compile the new plugin, just recompile the \fIQuantum Package\fP as usual by going at the root of the \fIQuantum Package\fP directory:
|
||||
.INDENT 0.0
|
||||
.INDENT 3.5
|
||||
.sp
|
||||
.nf
|
||||
.ft C
|
||||
cd $QP_ROOT
|
||||
ninja
|
||||
.ft P
|
||||
.fi
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.sp
|
||||
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 \fIqp_run\fP command.
|
||||
.SH AUTHOR
|
||||
A. Scemama, E. Giner
|
||||
.SH COPYRIGHT
|
||||
|
|
|
|||
|
|
@ -90,6 +90,8 @@ def main(arguments):
|
|||
f.write(f_new)
|
||||
|
||||
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
|
||||
size: (determinants.n_states)
|
||||
|
||||
[data_one_body_alpha_dm_mo]
|
||||
[data_one_e_dm_alpha_mo]
|
||||
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
|
||||
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
|
||||
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
|
||||
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:
|
||||
|
||||
* `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
|
||||
folder.
|
||||
|
||||
|
|
|
|||
|
|
@ -2,6 +2,41 @@ program cis
|
|||
implicit none
|
||||
BEGIN_DOC
|
||||
! Configuration Interaction with Single excitations.
|
||||
!
|
||||
! This program takes a reference Slater determinant of ROHF-like occupancy,
|
||||
!
|
||||
! and performs all single excitations on top of it, disregarding spatial symmetry and compute the "n_states" lowest eigenstates of that CI matrix. (see :option:`determinants n_states`)
|
||||
!
|
||||
! This program can be useful in many cases:
|
||||
!
|
||||
! * GROUND STATE CALCULATION: to be sure to have the lowest scf solution, perform an scf (see the :ref:`hartree_fock` module), then a cis,
|
||||
!
|
||||
! save the natural orbitals (see :ref:`save_natorb`) and reperform an scf optimization from this MO guess
|
||||
!
|
||||
!
|
||||
!
|
||||
! * EXCITED STATES CALCULATIONS: the lowest excited states are much likely to be dominanted by single-excitations.
|
||||
!
|
||||
! Therefore, running a cis will save the "n_states" lowest states within the CIS space
|
||||
!
|
||||
! in the EZFIO folder, which can afterward be used as guess wave functions for a further
|
||||
|
||||
!
|
||||
! multi-state fci calculation if you specify "read_wf" = True before running the fci executable.
|
||||
!
|
||||
! Also, if you specify "s2_eig" = True, the cis will only retain states having the good value :math:`S^2` value (see expected_s2).
|
||||
!
|
||||
! If "s2_eig" = False, it will take the lowest n_states, whatever multiplicity they are.
|
||||
!
|
||||
!
|
||||
!
|
||||
! Note: if you would like to discard some orbitals, use qp_set_mo_class to specify:
|
||||
!
|
||||
! * "core" orbitals which will be always doubly occupied
|
||||
!
|
||||
! * "act" orbitals where an electron can be either excited from or to
|
||||
!
|
||||
! * "del" orbitals which will be never occupied
|
||||
END_DOC
|
||||
read_wf = .False.
|
||||
SOFT_TOUCH read_wf
|
||||
|
|
|
|||
|
|
@ -2,6 +2,41 @@ program cisd
|
|||
implicit none
|
||||
BEGIN_DOC
|
||||
! Configuration Interaction with Single and Double excitations.
|
||||
!
|
||||
! This program takes a reference Slater determinant of ROHF-like occupancy,
|
||||
!
|
||||
! and performs all single and double excitations on top of it, disregarding spatial symmetry and compute the "n_states" lowest eigenstates of that CI matrix.
|
||||
!
|
||||
! This program can be useful in many cases:
|
||||
!
|
||||
! * GROUND STATE CALCULATION: if even after a cis calculation, natural orbitals and then scf optimization, you are not sure to have the lowest scf solution,
|
||||
|
||||
! do the same strategy with the cisd executable to generate the natural orbitals as a guess for the scf.
|
||||
!
|
||||
!
|
||||
!
|
||||
! * EXCITED STATES CALCULATIONS: the lowest excited states are much likely to be dominanted by single- or double-excitations.
|
||||
!
|
||||
! Therefore, running a cis will save the "n_states" lowest states within the CISD space
|
||||
!
|
||||
! in the EZFIO folder, which can afterward be used as guess wave functions for a further
|
||||
|
||||
!
|
||||
! multi-state fci calculation if you specify "read_wf" = True before running the fci executable.
|
||||
!
|
||||
! Also, if you specify "s2_eig" = True, the cisd will only retain states having the good value :math:`S^2` value (see expected_s2).
|
||||
!
|
||||
! If "s2_eig" = False, it will take the lowest n_states, whatever multiplicity they are.
|
||||
!
|
||||
!
|
||||
!
|
||||
! Note: if you would like to discard some orbitals, use qp_set_mo_class to specify:
|
||||
!
|
||||
! * "core" orbitals which will be always doubly occupied
|
||||
!
|
||||
! * "act" orbitals where an electron can be either excited from or to
|
||||
!
|
||||
! * "del" orbitals which will be never occupied
|
||||
END_DOC
|
||||
read_wf = .False.
|
||||
SOFT_TOUCH read_wf
|
||||
|
|
|
|||
|
|
@ -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
|
||||
BEGIN_DOC
|
||||
! density matrix for alpha electrons in the MO basis used for all DFT calculations based on the density
|
||||
END_DOC
|
||||
double precision :: delta_alpha(mo_num,mo_num,N_states)
|
||||
if(density_for_dft .EQ. "damping_rs_dft")then
|
||||
delta_alpha = one_body_dm_mo_alpha - data_one_body_alpha_dm_mo
|
||||
one_body_dm_mo_alpha_for_dft = data_one_body_alpha_dm_mo + damping_for_rs_dft * delta_alpha
|
||||
delta_alpha = one_e_dm_mo_alpha - data_one_e_dm_alpha_mo
|
||||
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
|
||||
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
|
||||
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
|
||||
|
||||
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
|
||||
BEGIN_DOC
|
||||
! density matrix for beta electrons in the MO basis used for all DFT calculations based on the density
|
||||
END_DOC
|
||||
double precision :: delta_beta(mo_num,mo_num,N_states)
|
||||
if(density_for_dft .EQ. "damping_rs_dft")then
|
||||
delta_beta = one_body_dm_mo_beta - data_one_body_beta_dm_mo
|
||||
one_body_dm_mo_beta_for_dft = data_one_body_beta_dm_mo + damping_for_rs_dft * delta_beta
|
||||
delta_beta = one_e_dm_mo_beta - data_one_e_dm_beta_mo
|
||||
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
|
||||
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
|
||||
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
|
||||
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
|
||||
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
|
||||
|
||||
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
|
||||
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
|
||||
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
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, one_body_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_alpha_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
|
||||
! 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
|
||||
implicit none
|
||||
integer :: i,j,k,l,istate
|
||||
integer :: istate
|
||||
double precision :: mo_alpha,mo_beta
|
||||
|
||||
one_body_dm_alpha_ao_for_dft = 0.d0
|
||||
one_body_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
|
||||
mo_alpha = one_body_dm_mo_alpha_for_dft(j,i,istate)
|
||||
mo_beta = one_body_dm_mo_beta_for_dft(j,i,istate)
|
||||
one_body_dm_alpha_ao_for_dft(l,k,istate) += mo_coef(k,i) * mo_coef(l,j) * mo_alpha
|
||||
one_body_dm_beta_ao_for_dft(l,k,istate) += mo_coef(k,i) * mo_coef(l,j) * mo_beta
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
one_e_dm_alpha_ao_for_dft = 0.d0
|
||||
one_e_dm_beta_ao_for_dft = 0.d0
|
||||
do istate = 1, N_states
|
||||
call mo_to_ao_no_overlap( one_e_dm_mo_alpha_for_dft(1,1,istate), &
|
||||
size(one_e_dm_mo_alpha_for_dft,1), &
|
||||
one_e_dm_alpha_ao_for_dft(1,1,istate), &
|
||||
size(one_e_dm_alpha_ao_for_dft,1) )
|
||||
call mo_to_ao_no_overlap( one_e_dm_mo_beta_for_dft(1,1,istate), &
|
||||
size(one_e_dm_mo_beta_for_dft,1), &
|
||||
one_e_dm_beta_ao_for_dft(1,1,istate), &
|
||||
size(one_e_dm_beta_ao_for_dft,1) )
|
||||
enddo
|
||||
|
||||
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_body_dm_mo_beta_average, (mo_num,mo_num) ]
|
||||
BEGIN_PROVIDER [ double precision, one_e_dm_mo_alpha_average, (mo_num,mo_num) ]
|
||||
&BEGIN_PROVIDER [ double precision, one_e_dm_mo_beta_average, (mo_num,mo_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! $\alpha$ and $\beta$ one-body density matrix for each state
|
||||
END_DOC
|
||||
integer :: i
|
||||
one_body_dm_mo_alpha_average = 0.d0
|
||||
one_body_dm_mo_beta_average = 0.d0
|
||||
one_e_dm_mo_alpha_average = 0.d0
|
||||
one_e_dm_mo_beta_average = 0.d0
|
||||
do i = 1,N_states
|
||||
one_body_dm_mo_alpha_average(:,:) += one_body_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_alpha_average(:,:) += one_e_dm_mo_alpha(:,:,i) * state_average_weight(i)
|
||||
one_e_dm_mo_beta_average(:,:) += one_e_dm_mo_beta(:,:,i) * state_average_weight(i)
|
||||
enddo
|
||||
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
|
||||
BEGIN_DOC
|
||||
! 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 j=1,mo_num
|
||||
do i=1,mo_num
|
||||
one_body_dm_mo_diff(i,j,istate) = &
|
||||
one_body_dm_mo_alpha(i,j,istate) - one_body_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_diff(i,j,istate) = &
|
||||
one_e_dm_mo_alpha(i,j,istate) - one_e_dm_mo_alpha(i,j,1) +&
|
||||
one_e_dm_mo_beta (i,j,istate) - one_e_dm_mo_beta (i,j,1)
|
||||
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
|
||||
|
||||
|
||||
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
|
||||
integer :: i,j,ispin,istate
|
||||
ispin = 1
|
||||
do istate = 1, N_states
|
||||
do j = 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
|
||||
|
|
@ -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 j = 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
|
||||
|
|
@ -57,16 +57,16 @@ BEGIN_PROVIDER [ double precision, one_body_dm_mo_spin_index, (mo_num,mo_num,N_s
|
|||
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
|
||||
integer :: i,j,ispin,istate
|
||||
ispin = 1
|
||||
do istate = 1, N_states
|
||||
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
|
||||
one_body_dm_dagger_mo_spin_index(i,j,istate,ispin) = -one_body_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(i,j,istate,ispin) = -one_e_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
|
||||
|
|
@ -74,18 +74,18 @@ BEGIN_PROVIDER [ double precision, one_body_dm_dagger_mo_spin_index, (mo_num,mo_
|
|||
ispin = 2
|
||||
do istate = 1, N_states
|
||||
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
|
||||
one_body_dm_dagger_mo_spin_index(i,j,istate,ispin) = -one_body_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(i,j,istate,ispin) = -one_e_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
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, one_body_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_alpha, (mo_num,mo_num,N_states) ]
|
||||
&BEGIN_PROVIDER [ double precision, one_e_dm_mo_beta, (mo_num,mo_num,N_states) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! $\alpha$ and $\beta$ one-body density matrix for each state
|
||||
|
|
@ -103,13 +103,13 @@ END_PROVIDER
|
|||
|
||||
PROVIDE psi_det
|
||||
|
||||
one_body_dm_mo_alpha = 0.d0
|
||||
one_body_dm_mo_beta = 0.d0
|
||||
one_e_dm_mo_alpha = 0.d0
|
||||
one_e_dm_mo_beta = 0.d0
|
||||
!$OMP PARALLEL DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(j,k,k_a,k_b,l,m,occ,ck, cl, ckl,phase,h1,h2,p1,p2,s1,s2, degree,exc,&
|
||||
!$OMP tmp_a, tmp_b, n_occ, krow, kcol, lrow, lcol, tmp_det, tmp_det2)&
|
||||
!$OMP SHARED(psi_det,psi_coef,N_int,N_states,elec_alpha_num, &
|
||||
!$OMP elec_beta_num,one_body_dm_mo_alpha,one_body_dm_mo_beta,N_det,&
|
||||
!$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 psi_bilinear_matrix_transp_rows, psi_bilinear_matrix_transp_columns,&
|
||||
!$OMP psi_bilinear_matrix_order_reverse, psi_det_alpha_unique, psi_det_beta_unique,&
|
||||
|
|
@ -168,7 +168,7 @@ END_PROVIDER
|
|||
!$OMP END DO NOWAIT
|
||||
|
||||
!$OMP CRITICAL
|
||||
one_body_dm_mo_alpha(:,:,:) = one_body_dm_mo_alpha(:,:,:) + tmp_a(:,:,:)
|
||||
one_e_dm_mo_alpha(:,:,:) = one_e_dm_mo_alpha(:,:,:) + tmp_a(:,:,:)
|
||||
!$OMP END CRITICAL
|
||||
deallocate(tmp_a)
|
||||
|
||||
|
|
@ -223,7 +223,7 @@ END_PROVIDER
|
|||
enddo
|
||||
!$OMP END DO NOWAIT
|
||||
!$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
|
||||
|
||||
deallocate(tmp_b)
|
||||
|
|
@ -231,103 +231,20 @@ END_PROVIDER
|
|||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, one_body_single_double_dm_mo_alpha, (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) ]
|
||||
BEGIN_PROVIDER [ double precision, one_e_dm_mo, (mo_num,mo_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! One-body density matrix
|
||||
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
|
||||
|
||||
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
|
||||
BEGIN_DOC
|
||||
! $\rho(\alpha) - \rho(\beta)$
|
||||
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
|
||||
|
||||
subroutine set_natural_mos
|
||||
|
|
@ -340,7 +257,7 @@ subroutine set_natural_mos
|
|||
double precision, allocatable :: tmp(:,:)
|
||||
|
||||
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
|
||||
|
||||
end
|
||||
|
|
@ -403,7 +320,7 @@ BEGIN_PROVIDER [ double precision, state_average_weight, (N_states) ]
|
|||
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
|
||||
! One body spin density matrix on the |AO| basis : $\rho_{AO}(\alpha) - \rho_{AO}(\beta)$
|
||||
END_DOC
|
||||
|
|
@ -411,14 +328,14 @@ BEGIN_PROVIDER [ double precision, one_body_spin_density_ao, (ao_num,ao_num) ]
|
|||
integer :: i,j,k,l
|
||||
double precision :: dm_mo
|
||||
|
||||
one_body_spin_density_ao = 0.d0
|
||||
one_e_spin_density_ao = 0.d0
|
||||
do k = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
do i = 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
|
||||
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
|
||||
|
|
@ -427,8 +344,8 @@ BEGIN_PROVIDER [ double precision, one_body_spin_density_ao, (ao_num,ao_num) ]
|
|||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, one_body_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_alpha, (ao_num,ao_num) ]
|
||||
&BEGIN_PROVIDER [ double precision, one_e_dm_ao_beta, (ao_num,ao_num) ]
|
||||
BEGIN_DOC
|
||||
! One body density matrix on the |AO| basis : $\rho_{AO}(\alpha), \rho_{AO}(\beta)$.
|
||||
END_DOC
|
||||
|
|
@ -436,17 +353,17 @@ END_PROVIDER
|
|||
integer :: i,j,k,l
|
||||
double precision :: mo_alpha,mo_beta
|
||||
|
||||
one_body_dm_ao_alpha = 0.d0
|
||||
one_body_dm_ao_beta = 0.d0
|
||||
one_e_dm_ao_alpha = 0.d0
|
||||
one_e_dm_ao_beta = 0.d0
|
||||
do k = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
do i = 1, mo_num
|
||||
do j = 1, mo_num
|
||||
mo_alpha = one_body_dm_mo_alpha_average(j,i)
|
||||
mo_beta = one_body_dm_mo_beta_average(j,i)
|
||||
mo_alpha = one_e_dm_mo_alpha_average(j,i)
|
||||
mo_beta = one_e_dm_mo_beta_average(j,i)
|
||||
! 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_body_dm_ao_beta(l,k) += mo_coef(k,i) * mo_coef(l,j) * mo_beta
|
||||
one_e_dm_ao_alpha(l,k) += mo_coef(k,i) * mo_coef(l,j) * mo_alpha
|
||||
one_e_dm_ao_beta(l,k) += mo_coef(k,i) * mo_coef(l,j) * mo_beta
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
|
|
|||
|
|
@ -6,14 +6,14 @@
|
|||
BEGIN_DOC
|
||||
! psi_energy_h_core = $\langle \Psi | h_{core} |\Psi \rangle$
|
||||
!
|
||||
! 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`
|
||||
END_DOC
|
||||
psi_energy_h_core = 0.d0
|
||||
do i = 1, N_states
|
||||
do j = 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
|
||||
|
|
@ -21,7 +21,7 @@
|
|||
accu = 0.d0
|
||||
do i = 1, N_states
|
||||
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
|
||||
accu = (elec_alpha_num + elec_beta_num ) / accu
|
||||
psi_energy_h_core(i) = psi_energy_h_core(i) * accu
|
||||
|
|
|
|||
|
|
@ -135,33 +135,6 @@ BEGIN_TEMPLATE
|
|||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, n_singles_max_$alpha ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Maximum number of single excitations with the $\\$alpha$ spin
|
||||
END_DOC
|
||||
n_singles_max_$alpha = elec_$alpha_num * (mo_num - elec_$alpha_num)
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, psi_det_$alpha_unique_singles, (n_singles_max_$alpha,N_det_$alpha_unique) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! For each unique spin-determinant, the list of indices of spin-determinant that
|
||||
! are singly excited.
|
||||
END_DOC
|
||||
integer :: i
|
||||
integer, allocatable :: idx0(:)
|
||||
|
||||
allocate( idx0(N_det_$alpha_unique) )
|
||||
|
||||
call get_all_spin_singles_$N_int( &
|
||||
psi_det_beta_unique, idx0, &
|
||||
tmp_det(1,2), N_det_beta_unique, &
|
||||
singles_b, n_singles_b)
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
SUBST [ alpha ]
|
||||
|
||||
|
|
@ -789,9 +762,7 @@ subroutine get_all_spin_singles_and_doubles(buffer, idx, spindet, Nint, size_buf
|
|||
! Returns the indices of all the single and double excitations in the list of
|
||||
! unique $\alpha$ determinants.
|
||||
!
|
||||
! ..warning::
|
||||
!
|
||||
! The buffer is transposed.
|
||||
! Warning: The buffer is transposed.
|
||||
!
|
||||
END_DOC
|
||||
integer, intent(in) :: Nint, size_buffer, idx(size_buffer)
|
||||
|
|
|
|||
|
|
@ -10,5 +10,5 @@ The main providers for this module are:
|
|||
|
||||
* `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.
|
||||
* `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.
|
||||
|
||||
|
|
|
|||
|
|
@ -22,6 +22,7 @@
|
|||
|
||||
BEGIN_PROVIDER[double precision, aos_grad_in_r_array, (ao_num,n_points_final_grid,3)]
|
||||
&BEGIN_PROVIDER[double precision, aos_grad_in_r_array_transp, (n_points_final_grid,ao_num,3)]
|
||||
&BEGIN_PROVIDER[double precision, aos_grad_in_r_array_transp_xyz, (3,n_points_final_grid,ao_num)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! aos_grad_in_r_array(i,j,k) = value of the kth component of the gradient of ith ao on the jth grid point
|
||||
|
|
|
|||
|
|
@ -13,11 +13,11 @@ subroutine dm_dft_alpha_beta_at_r(r,dm_a,dm_b)
|
|||
do istate = 1, N_states
|
||||
aos_array_bis = aos_array
|
||||
! 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)
|
||||
! beta density
|
||||
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)
|
||||
enddo
|
||||
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
|
||||
aos_array_bis = aos_array
|
||||
! 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)
|
||||
! beta density
|
||||
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)
|
||||
enddo
|
||||
end
|
||||
|
|
@ -80,7 +80,7 @@ end
|
|||
do istate = 1, N_states
|
||||
! alpha density
|
||||
! 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)
|
||||
|
||||
! 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
|
||||
|
||||
! 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)
|
||||
|
||||
! grad_dm(1) = \sum_i aos_grad_array(i,1) * aos_array_bis(i)
|
||||
|
|
@ -103,8 +103,8 @@ end
|
|||
enddo
|
||||
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_dm_beta_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_e_dm_beta_in_r, (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states) ]
|
||||
implicit none
|
||||
integer :: i,j,k,l,m,istate
|
||||
double precision :: contrib
|
||||
|
|
@ -114,8 +114,8 @@ end
|
|||
do k = 1, n_points_radial_grid -1
|
||||
do l = 1, n_points_integration_angular
|
||||
do istate = 1, N_States
|
||||
one_dm_alpha_in_r(l,k,j,istate) = 0.d0
|
||||
one_dm_beta_in_r(l,k,j,istate) = 0.d0
|
||||
one_e_dm_alpha_in_r(l,k,j,istate) = 0.d0
|
||||
one_e_dm_beta_in_r(l,k,j,istate) = 0.d0
|
||||
enddo
|
||||
r(1) = grid_points_per_atom(1,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)
|
||||
call dm_dft_alpha_beta_at_r(r,dm_a,dm_b)
|
||||
do istate=1,N_states
|
||||
one_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_alpha_in_r(l,k,j,istate) = dm_a(istate)
|
||||
one_e_dm_beta_in_r(l,k,j,istate) = dm_b(istate)
|
||||
enddo
|
||||
|
||||
enddo
|
||||
|
|
@ -135,12 +135,12 @@ end
|
|||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [double precision, one_body_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_alpha_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
|
||||
BEGIN_DOC
|
||||
! one_body_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_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
|
||||
END_DOC
|
||||
integer :: i,istate
|
||||
|
|
@ -153,24 +153,24 @@ END_PROVIDER
|
|||
r(2) = final_grid_points(2,i)
|
||||
r(3) = final_grid_points(3,i)
|
||||
call dm_dft_alpha_beta_at_r(r,dm_a,dm_b)
|
||||
one_body_dm_alpha_at_r(i,istate) = dm_a(istate)
|
||||
one_body_dm_beta_at_r(i,istate) = dm_b(istate)
|
||||
one_e_dm_alpha_at_r(i,istate) = dm_a(istate)
|
||||
one_e_dm_beta_at_r(i,istate) = dm_b(istate)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
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_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_body_grad_2_dm_beta_at_r, (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_e_dm_and_grad_beta_in_r, (4,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_e_grad_2_dm_beta_at_r, (n_points_final_grid,N_states) ]
|
||||
BEGIN_DOC
|
||||
! one_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_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_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_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
|
||||
END_DOC
|
||||
implicit none
|
||||
|
|
@ -188,17 +188,17 @@ END_PROVIDER
|
|||
r(3) = final_grid_points(3,i)
|
||||
!!!! 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)
|
||||
one_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_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_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_dm_and_grad_alpha_in_r(1,i,istate) = dm_a_grad(1,istate)
|
||||
one_e_dm_and_grad_alpha_in_r(2,i,istate) = dm_a_grad(2,istate)
|
||||
one_e_dm_and_grad_alpha_in_r(3,i,istate) = dm_a_grad(3,istate)
|
||||
one_e_dm_and_grad_alpha_in_r(4,i,istate) = dm_a(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_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_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_dm_and_grad_beta_in_r(1,i,istate) = dm_b_grad(1,istate)
|
||||
one_e_dm_and_grad_beta_in_r(2,i,istate) = dm_b_grad(2,istate)
|
||||
one_e_dm_and_grad_beta_in_r(3,i,istate) = dm_b_grad(3,istate)
|
||||
one_e_dm_and_grad_beta_in_r(4,i,istate) = dm_b(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
|
||||
|
||||
|
|
|
|||
|
|
@ -20,8 +20,8 @@
|
|||
r(2) = final_grid_points(2,i)
|
||||
r(3) = final_grid_points(3,i)
|
||||
weight = final_weight_at_r_vector(i)
|
||||
rhoa(istate) = one_body_dm_alpha_at_r(i,istate)
|
||||
rhob(istate) = one_body_dm_beta_at_r(i,istate)
|
||||
rhoa(istate) = one_e_dm_alpha_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 ex_LDA(rhoa(istate),rhob(istate),e_x,vx_a,vx_b)
|
||||
energy_x_LDA(istate) += weight * e_x
|
||||
|
|
@ -59,10 +59,10 @@
|
|||
r(2) = final_grid_points(2,i)
|
||||
r(3) = final_grid_points(3,i)
|
||||
weight = final_weight_at_r_vector(i)
|
||||
rho_a(istate) = one_dm_and_grad_alpha_in_r(4,i,istate)
|
||||
rho_b(istate) = one_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_b(1:3,istate) = one_dm_and_grad_beta_in_r(1:3,i,istate)
|
||||
rho_a(istate) = one_e_dm_and_grad_alpha_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_e_dm_and_grad_alpha_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_b_2 = 0.d0
|
||||
grad_rho_a_b = 0.d0
|
||||
|
|
|
|||
|
|
@ -3,7 +3,7 @@
|
|||
&BEGIN_PROVIDER [double precision, psi_dft_energy_h_core, (N_states) ]
|
||||
implicit none
|
||||
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
|
||||
integer :: i,j,istate
|
||||
double precision :: accu
|
||||
|
|
@ -12,15 +12,15 @@
|
|||
do istate = 1, N_states
|
||||
do i = 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_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_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_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
|
||||
accu = 0.d0
|
||||
do i = 1, N_states
|
||||
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
|
||||
accu = (elec_alpha_num + elec_beta_num ) / accu
|
||||
psi_dft_energy_kinetic(i) = psi_dft_energy_kinetic(i) * accu
|
||||
|
|
|
|||
|
|
@ -15,21 +15,21 @@
|
|||
mu_local = 1.d-9
|
||||
allocate(rhoa(N_states), rhob(N_states))
|
||||
do istate = 1, N_states
|
||||
do i = 1, n_points_final_grid
|
||||
r(1) = final_grid_points(1,i)
|
||||
r(2) = final_grid_points(2,i)
|
||||
r(3) = final_grid_points(3,i)
|
||||
weight = final_weight_at_r_vector(i)
|
||||
rhoa(istate) = one_body_dm_alpha_at_r(i,istate)
|
||||
rhob(istate) = one_body_dm_beta_at_r(i,istate)
|
||||
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)
|
||||
do j =1, ao_num
|
||||
aos_vc_alpha_LDA_w(i,j,istate) = vc_a * aos_in_r_array(j,i)*weight
|
||||
aos_vc_beta_LDA_w(i,j,istate) = vc_b * aos_in_r_array(j,i)*weight
|
||||
aos_vx_alpha_LDA_w(i,j,istate) = vx_a * aos_in_r_array(j,i)*weight
|
||||
aos_vx_beta_LDA_w(i,j,istate) = vx_b * aos_in_r_array(j,i)*weight
|
||||
enddo
|
||||
do j =1, ao_num
|
||||
do i = 1, n_points_final_grid
|
||||
r(1) = final_grid_points(1,i)
|
||||
r(2) = final_grid_points(2,i)
|
||||
r(3) = final_grid_points(3,i)
|
||||
weight = final_weight_at_r_vector(i)
|
||||
rhoa(istate) = one_e_dm_alpha_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 ex_LDA_sr(mu_local,rhoa(istate),rhob(istate),e_x,vx_a,vx_b)
|
||||
aos_vc_alpha_LDA_w(i,j,istate) = vc_a * aos_in_r_array_transp(i,j)*weight
|
||||
aos_vc_beta_LDA_w(i,j,istate) = vc_b * aos_in_r_array_transp(i,j)*weight
|
||||
aos_vx_alpha_LDA_w(i,j,istate) = vx_a * aos_in_r_array_transp(i,j)*weight
|
||||
aos_vx_beta_LDA_w(i,j,istate) = vx_b * aos_in_r_array_transp(i,j)*weight
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
|
|
@ -58,10 +58,10 @@
|
|||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER[double precision, aos_vc_alpha_PBE_w , (ao_num,n_points_final_grid,N_states)] !(n_points_final_grid,ao_num,N_states)]
|
||||
&BEGIN_PROVIDER[double precision, aos_vc_beta_PBE_w , (ao_num,n_points_final_grid,N_states)]!(n_points_final_grid,ao_num,N_states)]
|
||||
&BEGIN_PROVIDER[double precision, aos_vx_alpha_PBE_w , (ao_num,n_points_final_grid,N_states)] !(n_points_final_grid,ao_num,N_states)]
|
||||
&BEGIN_PROVIDER[double precision, aos_vx_beta_PBE_w , (ao_num,n_points_final_grid,N_states)]!(n_points_final_grid,ao_num,N_states)]
|
||||
BEGIN_PROVIDER[double precision, aos_vc_alpha_PBE_w , (ao_num,n_points_final_grid,N_states)]
|
||||
&BEGIN_PROVIDER[double precision, aos_vc_beta_PBE_w , (ao_num,n_points_final_grid,N_states)]
|
||||
&BEGIN_PROVIDER[double precision, aos_vx_alpha_PBE_w , (ao_num,n_points_final_grid,N_states)]
|
||||
&BEGIN_PROVIDER[double precision, aos_vx_beta_PBE_w , (ao_num,n_points_final_grid,N_states)]
|
||||
&BEGIN_PROVIDER[double precision, aos_dvc_alpha_PBE_w , (ao_num,n_points_final_grid,3,N_states)]
|
||||
&BEGIN_PROVIDER[double precision, aos_dvc_beta_PBE_w , (ao_num,n_points_final_grid,3,N_states)]
|
||||
&BEGIN_PROVIDER[double precision, aos_dvx_alpha_PBE_w , (ao_num,n_points_final_grid,3,N_states)]
|
||||
|
|
@ -95,10 +95,10 @@
|
|||
r(2) = final_grid_points(2,i)
|
||||
r(3) = final_grid_points(3,i)
|
||||
weight = final_weight_at_r_vector(i)
|
||||
rho_a(istate) = one_dm_and_grad_alpha_in_r(4,i,istate)
|
||||
rho_b(istate) = one_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_b(1:3,istate) = one_dm_and_grad_beta_in_r(1:3,i,istate)
|
||||
rho_a(istate) = one_e_dm_and_grad_alpha_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_e_dm_and_grad_alpha_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_b_2 = 0.d0
|
||||
grad_rho_a_b = 0.d0
|
||||
|
|
@ -112,33 +112,35 @@
|
|||
call GGA_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & ! outputs exchange
|
||||
ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, & ! outputs correlation
|
||||
ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b )
|
||||
vx_rho_a(istate) *= weight
|
||||
vc_rho_a(istate) *= weight
|
||||
vx_rho_b(istate) *= weight
|
||||
vc_rho_b(istate) *= weight
|
||||
do m= 1,3
|
||||
contrib_grad_ca(m,istate) = weight * (2.d0 * vc_grad_rho_a_2(istate) * grad_rho_a(m,istate) + vc_grad_rho_a_b(istate) * grad_rho_b(m,istate))
|
||||
contrib_grad_xa(m,istate) = weight * (2.d0 * vx_grad_rho_a_2(istate) * grad_rho_a(m,istate) + vx_grad_rho_a_b(istate) * grad_rho_b(m,istate))
|
||||
contrib_grad_cb(m,istate) = weight * (2.d0 * vc_grad_rho_b_2(istate) * grad_rho_b(m,istate) + vc_grad_rho_a_b(istate) * grad_rho_a(m,istate))
|
||||
contrib_grad_xb(m,istate) = weight * (2.d0 * vx_grad_rho_b_2(istate) * grad_rho_b(m,istate) + vx_grad_rho_a_b(istate) * grad_rho_a(m,istate))
|
||||
enddo
|
||||
vx_rho_a(istate) *= weight
|
||||
vc_rho_a(istate) *= weight
|
||||
vx_rho_b(istate) *= weight
|
||||
vc_rho_b(istate) *= weight
|
||||
do m= 1,3
|
||||
contrib_grad_ca(m,istate) = weight * (2.d0 * vc_grad_rho_a_2(istate) * grad_rho_a(m,istate) + vc_grad_rho_a_b(istate) * grad_rho_b(m,istate))
|
||||
contrib_grad_xa(m,istate) = weight * (2.d0 * vx_grad_rho_a_2(istate) * grad_rho_a(m,istate) + vx_grad_rho_a_b(istate) * grad_rho_b(m,istate))
|
||||
contrib_grad_cb(m,istate) = weight * (2.d0 * vc_grad_rho_b_2(istate) * grad_rho_b(m,istate) + vc_grad_rho_a_b(istate) * grad_rho_a(m,istate))
|
||||
contrib_grad_xb(m,istate) = weight * (2.d0 * vx_grad_rho_b_2(istate) * grad_rho_b(m,istate) + vx_grad_rho_a_b(istate) * grad_rho_a(m,istate))
|
||||
enddo
|
||||
do j = 1, ao_num
|
||||
aos_vc_alpha_PBE_w(j,i,istate) = vc_rho_a(istate) * aos_in_r_array(j,i)
|
||||
aos_vc_beta_PBE_w (j,i,istate) = vc_rho_b(istate) * aos_in_r_array(j,i)
|
||||
aos_vx_alpha_PBE_w(j,i,istate) = vx_rho_a(istate) * aos_in_r_array(j,i)
|
||||
aos_vx_beta_PBE_w (j,i,istate) = vx_rho_b(istate) * aos_in_r_array(j,i)
|
||||
enddo
|
||||
do m = 1,3
|
||||
do j = 1, ao_num
|
||||
aos_vc_alpha_PBE_w(j,i,istate) = vc_rho_a(istate) * aos_in_r_array(j,i)
|
||||
aos_vc_beta_PBE_w (j,i,istate) = vc_rho_b(istate) * aos_in_r_array(j,i)
|
||||
aos_vx_alpha_PBE_w(j,i,istate) = vx_rho_a(istate) * aos_in_r_array(j,i)
|
||||
aos_vx_beta_PBE_w (j,i,istate) = vx_rho_b(istate) * aos_in_r_array(j,i)
|
||||
do m = 1,3
|
||||
aos_dvc_alpha_PBE_w(j,i,m,istate) = contrib_grad_ca(m,istate) * aos_in_r_array(j,i)
|
||||
aos_dvc_beta_PBE_w (j,i,m,istate) = contrib_grad_cb(m,istate) * aos_in_r_array(j,i)
|
||||
aos_dvx_alpha_PBE_w(j,i,m,istate) = contrib_grad_xa(m,istate) * aos_in_r_array(j,i)
|
||||
aos_dvx_beta_PBE_w (j,i,m,istate) = contrib_grad_xb(m,istate) * aos_in_r_array(j,i)
|
||||
aos_dvc_alpha_PBE_w(j,i,m,istate) = contrib_grad_ca(m,istate) * aos_in_r_array(j,i)
|
||||
aos_dvc_beta_PBE_w (j,i,m,istate) = contrib_grad_cb(m,istate) * aos_in_r_array(j,i)
|
||||
aos_dvx_alpha_PBE_w(j,i,m,istate) = contrib_grad_xa(m,istate) * aos_in_r_array(j,i)
|
||||
aos_dvx_beta_PBE_w (j,i,m,istate) = contrib_grad_xb(m,istate) * aos_in_r_array(j,i)
|
||||
|
||||
grad_aos_dvc_alpha_PBE_w (j,i,m,istate) = contrib_grad_ca(m,istate) * aos_grad_in_r_array(j,i,m)
|
||||
grad_aos_dvc_beta_PBE_w (j,i,m,istate) = contrib_grad_cb(m,istate) * aos_grad_in_r_array(j,i,m)
|
||||
grad_aos_dvx_alpha_PBE_w (j,i,m,istate) = contrib_grad_xa(m,istate) * aos_grad_in_r_array(j,i,m)
|
||||
grad_aos_dvx_beta_PBE_w (j,i,m,istate) = contrib_grad_xb(m,istate) * aos_grad_in_r_array(j,i,m)
|
||||
enddo
|
||||
grad_aos_dvc_alpha_PBE_w (j,i,m,istate) = contrib_grad_ca(m,istate) * aos_grad_in_r_array(m,j,i)
|
||||
grad_aos_dvc_beta_PBE_w (j,i,m,istate) = contrib_grad_cb(m,istate) * aos_grad_in_r_array(m,j,i)
|
||||
grad_aos_dvx_alpha_PBE_w (j,i,m,istate) = contrib_grad_xa(m,istate) * aos_grad_in_r_array(m,j,i)
|
||||
grad_aos_dvx_beta_PBE_w (j,i,m,istate) = contrib_grad_xb(m,istate) * aos_grad_in_r_array(m,j,i)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
|
|
|
|||
|
|
@ -116,9 +116,9 @@ END_PROVIDER
|
|||
Trace_v_H(istate) = 0.d0
|
||||
do i = 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_beta_mo(j,i,istate) + potential_c_beta_mo(j,i,istate) ) * one_body_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)
|
||||
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_e_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)
|
||||
enddo
|
||||
enddo
|
||||
|
|
|
|||
|
|
@ -16,7 +16,7 @@
|
|||
short_range_Hartree = 0.d0
|
||||
do i = 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_erf_i1j1(i,j,mo_num,integrals_erf_array,mo_integrals_erf_map)
|
||||
do istate = 1, N_states
|
||||
|
|
@ -24,9 +24,9 @@
|
|||
do l = 1, mo_num
|
||||
integral = integrals_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(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
|
||||
|
|
|
|||
|
|
@ -20,8 +20,8 @@
|
|||
r(2) = final_grid_points(2,i)
|
||||
r(3) = final_grid_points(3,i)
|
||||
weight = final_weight_at_r_vector(i)
|
||||
rhoa(istate) = one_body_dm_alpha_at_r(i,istate)
|
||||
rhob(istate) = one_body_dm_beta_at_r(i,istate)
|
||||
rhoa(istate) = one_e_dm_alpha_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 ex_LDA_sr(mu_erf_dft,rhoa(istate),rhob(istate),e_x,vx_a,vx_b)
|
||||
energy_sr_x_LDA(istate) += weight * e_x
|
||||
|
|
@ -59,10 +59,10 @@
|
|||
r(2) = final_grid_points(2,i)
|
||||
r(3) = final_grid_points(3,i)
|
||||
weight = final_weight_at_r_vector(i)
|
||||
rho_a(istate) = one_dm_and_grad_alpha_in_r(4,i,istate)
|
||||
rho_b(istate) = one_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_b(1:3,istate) = one_dm_and_grad_beta_in_r(1:3,i,istate)
|
||||
rho_a(istate) = one_e_dm_and_grad_alpha_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_e_dm_and_grad_alpha_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_b_2 = 0.d0
|
||||
grad_rho_a_b = 0.d0
|
||||
|
|
|
|||
|
|
@ -18,8 +18,8 @@
|
|||
r(2) = final_grid_points(2,i)
|
||||
r(3) = final_grid_points(3,i)
|
||||
weight=final_weight_at_r_vector(i)
|
||||
rhoa(istate) = one_body_dm_alpha_at_r(i,istate)
|
||||
rhob(istate) = one_body_dm_beta_at_r(i,istate)
|
||||
rhoa(istate) = one_e_dm_alpha_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 ex_LDA_sr(mu_erf_dft,rhoa(istate),rhob(istate),e_x,sr_vx_a,sr_vx_b)
|
||||
do j =1, ao_num
|
||||
|
|
@ -107,10 +107,10 @@ END_PROVIDER
|
|||
r(2) = final_grid_points(2,i)
|
||||
r(3) = final_grid_points(3,i)
|
||||
weight = final_weight_at_r_vector(i)
|
||||
rho_a(istate) = one_dm_and_grad_alpha_in_r(4,i,istate)
|
||||
rho_b(istate) = one_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_b(1:3,istate) = one_dm_and_grad_beta_in_r(1:3,i,istate)
|
||||
rho_a(istate) = one_e_dm_and_grad_alpha_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_e_dm_and_grad_alpha_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_b_2 = 0.d0
|
||||
grad_rho_a_b = 0.d0
|
||||
|
|
|
|||
|
|
@ -2,6 +2,40 @@ program fci
|
|||
implicit none
|
||||
BEGIN_DOC
|
||||
! Selected Full Configuration Interaction with stochastic selection and PT2.
|
||||
!
|
||||
! This program performs a CIPSI-like selected CI using a stochastic scheme for both
|
||||
!
|
||||
! the selection of the important Slater determinants and the computation of the PT2 correction.
|
||||
!
|
||||
! This CIPSI-like algorithm will be performed for the "n_states" lowest states of the variational space (see :option:`determinants n_det_max`)
|
||||
!
|
||||
! The fci program will stop when reaching at least one the two following conditions:
|
||||
!
|
||||
! * number of Slater determinant > "n_det_max" (see :option:`determinants n_det_max`)
|
||||
!
|
||||
! * |PT2| < "pt2_max" (see :option:`perturbation pt2_max`)
|
||||
!
|
||||
!
|
||||
! The following other options can be of interest:
|
||||
!
|
||||
! If "read_wf" = False, it starts with a ROHF-like Slater determinant as a guess wave function.
|
||||
!
|
||||
! If "read_wf" = True , it starts with the wave function(s) stored in the EZFIO folder as guess wave function(s).
|
||||
!
|
||||
! (see :option:`determinants read_wf`)
|
||||
!
|
||||
! If "s2_eig" = True, it will systematically add all necessary Slater determinants in order
|
||||
!
|
||||
! to have a pure spin wave function with an :math:`S^2` value corresponding to "expected_s2".
|
||||
!
|
||||
! (see :option:`determinants s2_eig` and :option:`determinants expected_s2`)
|
||||
!
|
||||
!
|
||||
!
|
||||
!
|
||||
! For excited states calculations, it is recommended to start with a cis or cisd guess wave functions
|
||||
!
|
||||
! for the "n_states", and to set "s2_eig" = True.
|
||||
END_DOC
|
||||
|
||||
if (.not.is_zmq_slave) then
|
||||
|
|
|
|||
|
|
@ -1,8 +1,13 @@
|
|||
program pt2
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Second order perturbative correction to the wave function contained in the
|
||||
! EZFIO directory.
|
||||
! Second order perturbative correction to the wave function contained in the EZFIO directory.
|
||||
!
|
||||
! This programs runs the stochastic PT2 correction on all "n_states" wave function stored in the EZFIO folder (see :option:`determinant n_states`).
|
||||
!
|
||||
! The option for the PT2 correction are the "pt2_relative_error" which is the relative stochastic
|
||||
!
|
||||
! error on the PT2 to reach before stopping the stochastic sampling. (see :option:`perturbation pt2_relative_error`)
|
||||
END_DOC
|
||||
if (.not. is_zmq_slave) then
|
||||
read_wf = .True.
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
BEGIN_PROVIDER [ double precision, KS_energy]
|
||||
&BEGIN_PROVIDER [ double precision, two_electron_energy]
|
||||
&BEGIN_PROVIDER [ double precision, one_electron_energy]
|
||||
&BEGIN_PROVIDER [ double precision, two_e_energy]
|
||||
&BEGIN_PROVIDER [ double precision, one_e_energy]
|
||||
&BEGIN_PROVIDER [ double precision, Fock_matrix_energy]
|
||||
&BEGIN_PROVIDER [ double precision, trace_potential_xc ]
|
||||
implicit none
|
||||
|
|
@ -11,22 +11,22 @@
|
|||
integer :: i,j
|
||||
double precision :: accu_mono,accu_fock
|
||||
KS_energy = nuclear_repulsion
|
||||
one_electron_energy = 0.d0
|
||||
two_electron_energy = 0.d0
|
||||
one_e_energy = 0.d0
|
||||
two_e_energy = 0.d0
|
||||
Fock_matrix_energy = 0.d0
|
||||
trace_potential_xc = 0.d0
|
||||
do j=1,ao_num
|
||||
do i=1,ao_num
|
||||
Fock_matrix_energy += Fock_matrix_ao_alpha(i,j) * SCF_density_matrix_ao_alpha(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_e_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) )
|
||||
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)
|
||||
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_e_energy
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [double precision, extra_e_contrib_density]
|
||||
|
|
|
|||
|
|
@ -10,10 +10,8 @@ program srs_ks_cf
|
|||
touch io_mo_one_e_integrals
|
||||
io_ao_one_e_integrals = "None"
|
||||
touch io_ao_one_e_integrals
|
||||
read_wf = .False.
|
||||
density_for_dft ="WFT"
|
||||
density_for_dft ="KS"
|
||||
touch density_for_dft
|
||||
touch read_wf
|
||||
print*, '**************************'
|
||||
print*, 'mu_erf_dft = ',mu_erf_dft
|
||||
print*, '**************************'
|
||||
|
|
@ -88,11 +86,10 @@ subroutine run
|
|||
|
||||
EHF = KS_energy
|
||||
|
||||
mo_label = "Canonical"
|
||||
mo_label = "Orthonormalized"
|
||||
|
||||
! Choose SCF algorithm
|
||||
|
||||
! call damping_SCF ! Deprecated routine
|
||||
call Roothaan_Hall_SCF
|
||||
|
||||
end
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
BEGIN_PROVIDER [ double precision, RS_KS_energy ]
|
||||
&BEGIN_PROVIDER [ double precision, two_electron_energy]
|
||||
&BEGIN_PROVIDER [ double precision, one_electron_energy]
|
||||
&BEGIN_PROVIDER [ double precision, two_e_energy]
|
||||
&BEGIN_PROVIDER [ double precision, one_e_energy]
|
||||
&BEGIN_PROVIDER [ double precision, Fock_matrix_energy]
|
||||
&BEGIN_PROVIDER [ double precision, trace_potential_xc ]
|
||||
implicit none
|
||||
|
|
@ -11,21 +11,21 @@
|
|||
|
||||
integer :: i,j
|
||||
double precision :: accu_mono,accu_fock
|
||||
one_electron_energy = 0.d0
|
||||
two_electron_energy = 0.d0
|
||||
one_e_energy = 0.d0
|
||||
two_e_energy = 0.d0
|
||||
Fock_matrix_energy = 0.d0
|
||||
trace_potential_xc = 0.d0
|
||||
do j=1,ao_num
|
||||
do i=1,ao_num
|
||||
Fock_matrix_energy += Fock_matrix_ao_alpha(i,j) * SCF_density_matrix_ao_alpha(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_e_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) )
|
||||
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)
|
||||
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_e_energy
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [double precision, extra_e_contrib_density]
|
||||
|
|
|
|||
|
|
@ -12,9 +12,8 @@ program rs_ks_scf
|
|||
touch io_ao_one_e_integrals
|
||||
|
||||
read_wf = .False.
|
||||
density_for_dft ="WFT"
|
||||
density_for_dft ="KS"
|
||||
touch density_for_dft
|
||||
touch read_wf
|
||||
print*, '**************************'
|
||||
print*, 'mu_erf_dft = ',mu_erf_dft
|
||||
print*, '**************************'
|
||||
|
|
@ -90,13 +89,15 @@ subroutine run
|
|||
|
||||
EHF = RS_KS_energy
|
||||
|
||||
mo_label = "Canonical"
|
||||
mo_label = "Orthonormalized"
|
||||
|
||||
level_shift += 1.d0
|
||||
touch level_shift
|
||||
call Roothaan_Hall_SCF
|
||||
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)') 'two_electron_energy = ',two_electron_energy
|
||||
write(*, '(A22,X,F16.10)') 'one_e_energy = ',one_e_energy
|
||||
write(*, '(A22,X,F16.10)') 'two_e_energy = ',two_e_energy
|
||||
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)') 'Fock_matrix_energy = ',Fock_matrix_energy
|
||||
|
|
|
|||
|
|
@ -3,7 +3,7 @@ subroutine mo_to_ao(A_mo,LDA_mo,A_ao,LDA_ao)
|
|||
BEGIN_DOC
|
||||
! 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
|
||||
integer, intent(in) :: LDA_ao,LDA_mo
|
||||
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)
|
||||
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) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
|
|
|
|||
|
|
@ -1,7 +1,7 @@
|
|||
program diagonalize_h
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! program that extracts the N_states lowest states of the Hamiltonian within the set of Slater determinants stored in the EZFIO folder
|
||||
! program that extracts the `n_states` lowest states of the Hamiltonian within the set of Slater determinants stored in the EZFIO folder
|
||||
END_DOC
|
||||
read_wf = .True.
|
||||
touch read_wf
|
||||
|
|
|
|||
|
|
@ -1,7 +1,17 @@
|
|||
program fcidump
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Produce a FCIDUMP file
|
||||
! Produce a regular FCIDUMP file from the MOs stored in the EZFIO folder.
|
||||
!
|
||||
! To specify an active space, the class of the mos have to set in the EZFIO folder (see set_mo_class/qp_set_mo_class).
|
||||
!
|
||||
! The fcidump program supports 3 types of MO_class :
|
||||
!
|
||||
! * the "core" orbitals which are always doubly occupied in the calculation
|
||||
!
|
||||
! * the "del" orbitals that are never occupied in the calculation
|
||||
!
|
||||
! * the "act" orbitals that will be occupied by a varying number of electrons
|
||||
END_DOC
|
||||
character*(128) :: output
|
||||
integer :: i_unit_output,getUnitAndOpen
|
||||
|
|
|
|||
|
|
@ -1,7 +1,11 @@
|
|||
program four_idx_transform
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! 4-index transformation of two-electron integrals from AO to MO integrals
|
||||
! 4-index transformation of two-electron integrals from AO to MO integrals.
|
||||
!
|
||||
! This program will compute the two-electron integrals on the MO basis and store it into the EZFIO folder.
|
||||
!
|
||||
! This program can be useful if the AO --> MO transformation is an expensive step by itself.
|
||||
END_DOC
|
||||
|
||||
io_mo_two_e_integrals = 'Write'
|
||||
|
|
|
|||
|
|
@ -1,7 +1,13 @@
|
|||
program print_e_conv
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! program that prints in a human readable format the convergence of the CIPSI algorithm
|
||||
! program that prints in a human readable format the convergence of the CIPSI algorithm.
|
||||
!
|
||||
! for all istate, this program produces
|
||||
!
|
||||
! * a file "EZFIO.istate.conv" containing the variational and var+PT2 energies as a function of N_det
|
||||
!
|
||||
! * for istate > 1, a file EZFIO.istate.delta_e.conv containing the energy difference (both var and var+PT2) with the ground state as a function of N_det
|
||||
END_DOC
|
||||
|
||||
provide ezfio_filename
|
||||
|
|
|
|||
|
|
@ -1,9 +1,9 @@
|
|||
program print_wf
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! print the wave function stored in the EZFIO folder in the intermediate normalization
|
||||
! print the wave function stored in the EZFIO folder in the intermediate normalization.
|
||||
!
|
||||
! it also prints a lot of information regarding the excitation operators from the reference determinant
|
||||
! it also prints a lot of information regarding the excitation operators from the reference determinant
|
||||
!
|
||||
! and a first-order perturbative analysis of the wave function.
|
||||
!
|
||||
|
|
|
|||
|
|
@ -2,6 +2,14 @@ program save_natorb
|
|||
implicit none
|
||||
BEGIN_DOC
|
||||
! Save natural MOs into the EZFIO
|
||||
!
|
||||
! This program reads the wave function stored in the EZFIO folder,
|
||||
!
|
||||
! extracts the corresponding natural orbitals and set them as the new MOs
|
||||
!
|
||||
! If this is a multi-state calculation, the density matrix that produces the natural orbitals
|
||||
!
|
||||
! is obtained from a state-averaged of the density matrices of each state with the corresponding state_average_weight (see the doc of state_average_weight).
|
||||
END_DOC
|
||||
read_wf = .True.
|
||||
touch read_wf
|
||||
|
|
|
|||
|
|
@ -1,20 +0,0 @@
|
|||
program save_one_body_dm
|
||||
implicit none
|
||||
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.
|
||||
!
|
||||
! 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.
|
||||
!
|
||||
! This can be used to perform dampin on the density in RS-DFT calculation (see the density_for_dft module).
|
||||
END_DOC
|
||||
read_wf = .True.
|
||||
touch read_wf
|
||||
call routine
|
||||
|
||||
end
|
||||
|
||||
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_body_beta_dm_mo(one_body_dm_mo_beta)
|
||||
end
|
||||
|
|
@ -0,0 +1,22 @@
|
|||
program save_one_e_dm
|
||||
implicit none
|
||||
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.
|
||||
!
|
||||
! Then, the global variable data_one_e_dm_alpha_mo and data_one_e_dm_beta_mo will automatically read this density in a further calculation.
|
||||
!
|
||||
! This can be used to perform damping on the density in RS-DFT calculation (see the density_for_dft module).
|
||||
END_DOC
|
||||
read_wf = .True.
|
||||
touch read_wf
|
||||
call routine
|
||||
|
||||
end
|
||||
|
||||
subroutine routine
|
||||
|
||||
call ezfio_set_aux_quantities_data_one_e_dm_alpha_mo(one_e_dm_mo_alpha)
|
||||
call ezfio_set_aux_quantities_data_one_e_dm_beta_mo(one_e_dm_mo_beta)
|
||||
end
|
||||
|
|
@ -2,6 +2,12 @@ program save_ortho_mos
|
|||
implicit none
|
||||
BEGIN_DOC
|
||||
! Save orthonormalized MOs in the EZFIO.
|
||||
!
|
||||
! This program reads the current MOs, computes the corresponding overlap matrix in the MO basis
|
||||
!
|
||||
! and perform a Lowdin orthonormalization : :math:`MO_{new} = S^{-1/2} MO_{guess}`.
|
||||
!
|
||||
! Thanks to the Lowdin orthonormalization, the new MOs are the most similar to the guess MOs.
|
||||
END_DOC
|
||||
call orthonormalize_mos
|
||||
call save_mos
|
||||
|
|
|
|||
|
|
@ -1,7 +1,7 @@
|
|||
program write_integrals
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Saves the two-electron erf integrals into the EZFIO
|
||||
! Saves the two-electron integrals with the :math:`erf(\mu r_{12})/r_{12}` oprerator into the EZFIO folder
|
||||
END_DOC
|
||||
io_mo_two_e_integrals = 'None'
|
||||
touch io_mo_two_e_integrals
|
||||
|
|
|
|||
Loading…
Reference in New Issue