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quantum_package
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This commit is contained in:
Emmanuel Giner 2019-01-11 12:21:25 +01:00
parent b52bf0fd31 b99d4ba797
commit 42b287aa2a
48 changed files with 1226 additions and 607 deletions
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51
INSTALL.rst
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@ -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)

36
REPLACE
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@ -144,3 +144,39 @@ 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

1
TODO
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@ -2,6 +2,7 @@
* reconnaitre les executables en vert en mode qpsh
* qp set_file ls: cannot access '*/': No such file or directory
Problem with EMSL
* Mettre le fichier LIB

2
configure vendored
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@ -3,7 +3,7 @@
# Quantum Package configuration script
#
export QP_ROOT="$( cd "$(dirname "$0")" ; pwd -P )"
export QP_ROOT="$( cd "$(dirname "$0")" ; pwd --physical )"
echo "QP_ROOT="$QP_ROOT

2
docs/source/index.rst
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@ -26,6 +26,7 @@
users_guide/excited_states
users_guide/natural_orbitals
users_guide/plugins
users_guide/qp_plugins
users_guide/index
@ -38,6 +39,7 @@
programmers_guide/programming
programmers_guide/ezfio
programmers_guide/index
programmers_guide/plugins
.. toctree::

29
docs/source/intro/selected_ci.rst
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@ -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|.
-----------------------------------

10
docs/source/modules/aux_quantities.rst
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@ -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

14
docs/source/modules/cipsi.rst
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@ -755,6 +755,20 @@ Subroutines / functions
.. c:function:: remove_duplicates_in_selection_buffer
.. code:: text
subroutine remove_duplicates_in_selection_buffer(b)
File: :file:`selection_buffer.irp.f`
.. c:function:: run_cipsi
.. code:: text

10
docs/source/modules/davidson.rst
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@ -449,7 +449,7 @@ Subroutines / functions
subroutine H_S2_u_0_nstates_openmp_work_1(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
File: :file:`u0_h_u0.irp.f_template_468`
File: :file:`u0_h_u0.irp.f_template_477`
Computes :math:`v_t = H|u_t angle` and :math:`s_t = S^2 |u_t angle`
@ -465,7 +465,7 @@ Subroutines / functions
subroutine H_S2_u_0_nstates_openmp_work_2(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
File: :file:`u0_h_u0.irp.f_template_468`
File: :file:`u0_h_u0.irp.f_template_477`
Computes :math:`v_t = H|u_t angle` and :math:`s_t = S^2 |u_t angle`
@ -481,7 +481,7 @@ Subroutines / functions
subroutine H_S2_u_0_nstates_openmp_work_3(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
File: :file:`u0_h_u0.irp.f_template_468`
File: :file:`u0_h_u0.irp.f_template_477`
Computes :math:`v_t = H|u_t angle` and :math:`s_t = S^2 |u_t angle`
@ -497,7 +497,7 @@ Subroutines / functions
subroutine H_S2_u_0_nstates_openmp_work_4(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
File: :file:`u0_h_u0.irp.f_template_468`
File: :file:`u0_h_u0.irp.f_template_477`
Computes :math:`v_t = H|u_t angle` and :math:`s_t = S^2 |u_t angle`
@ -513,7 +513,7 @@ Subroutines / functions
subroutine H_S2_u_0_nstates_openmp_work_N_int(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
File: :file:`u0_h_u0.irp.f_template_468`
File: :file:`u0_h_u0.irp.f_template_477`
Computes :math:`v_t = H|u_t angle` and :math:`s_t = S^2 |u_t angle`

108
docs/source/modules/density_for_dft.rst
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@ -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`

210
docs/source/modules/determinants.rst
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@ -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_141`
File: :file:`spindeterminants.irp.f_template_143`
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_141`
File: :file:`spindeterminants.irp.f_template_143`
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
@ -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_141`
File: :file:`spindeterminants.irp.f_template_143`
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_141`
File: :file:`spindeterminants.irp.f_template_143`
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`
@ -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_1218`
File: :file:`spindeterminants.irp.f_template_1221`
@ -2355,7 +2517,7 @@ Subroutines / functions
subroutine get_all_spin_doubles_3(buffer, idx, spindet, size_buffer, doubles, n_doubles)
File: :file:`spindeterminants.irp.f_template_1218`
File: :file:`spindeterminants.irp.f_template_1221`
@ -2373,7 +2535,7 @@ Subroutines / functions
subroutine get_all_spin_doubles_4(buffer, idx, spindet, size_buffer, doubles, n_doubles)
File: :file:`spindeterminants.irp.f_template_1218`
File: :file:`spindeterminants.irp.f_template_1221`
@ -2391,7 +2553,7 @@ Subroutines / functions
subroutine get_all_spin_doubles_N_int(buffer, idx, spindet, size_buffer, doubles, n_doubles)
File: :file:`spindeterminants.irp.f_template_1218`
File: :file:`spindeterminants.irp.f_template_1221`
@ -2445,7 +2607,7 @@ Subroutines / functions
subroutine get_all_spin_singles_2(buffer, idx, spindet, size_buffer, singles, n_singles)
File: :file:`spindeterminants.irp.f_template_1218`
File: :file:`spindeterminants.irp.f_template_1221`
@ -2463,7 +2625,7 @@ Subroutines / functions
subroutine get_all_spin_singles_3(buffer, idx, spindet, size_buffer, singles, n_singles)
File: :file:`spindeterminants.irp.f_template_1218`
File: :file:`spindeterminants.irp.f_template_1221`
@ -2481,7 +2643,7 @@ Subroutines / functions
subroutine get_all_spin_singles_4(buffer, idx, spindet, size_buffer, singles, n_singles)
File: :file:`spindeterminants.irp.f_template_1218`
File: :file:`spindeterminants.irp.f_template_1221`
@ -2539,7 +2701,7 @@ Subroutines / functions
subroutine get_all_spin_singles_and_doubles_2(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles)
File: :file:`spindeterminants.irp.f_template_1218`
File: :file:`spindeterminants.irp.f_template_1221`
@ -2559,7 +2721,7 @@ Subroutines / functions
subroutine get_all_spin_singles_and_doubles_3(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles)
File: :file:`spindeterminants.irp.f_template_1218`
File: :file:`spindeterminants.irp.f_template_1221`
@ -2579,7 +2741,7 @@ Subroutines / functions
subroutine get_all_spin_singles_and_doubles_4(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles)
File: :file:`spindeterminants.irp.f_template_1218`
File: :file:`spindeterminants.irp.f_template_1221`
@ -2599,7 +2761,7 @@ Subroutines / functions
subroutine get_all_spin_singles_and_doubles_N_int(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles)
File: :file:`spindeterminants.irp.f_template_1218`
File: :file:`spindeterminants.irp.f_template_1221`
@ -2619,7 +2781,7 @@ Subroutines / functions
subroutine get_all_spin_singles_N_int(buffer, idx, spindet, size_buffer, singles, n_singles)
File: :file:`spindeterminants.irp.f_template_1218`
File: :file:`spindeterminants.irp.f_template_1221`
@ -3593,6 +3755,20 @@ Subroutines / functions
.. c:function:: test_det
.. code:: text
subroutine test_det
File: :file:`test_det.irp.f`
.. c:function:: u_0_s2_u_0
.. code:: text

122
docs/source/modules/dft_utils_in_r.rst
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@ -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.
@ -315,6 +315,126 @@ Providers
.. c:var:: one_e_dm_alpha_at_r
.. code:: text
double precision, allocatable :: one_e_dm_alpha_at_r (n_points_final_grid,N_states)
double precision, allocatable :: one_e_dm_beta_at_r (n_points_final_grid,N_states)
File: :file:`dm_in_r.irp.f`
one_e_dm_alpha_at_r(i,istate) = n_alpha(r_i,istate) one_e_dm_beta_at_r(i,istate) = n_beta(r_i,istate) where r_i is the ith point of the grid and istate is the state number
.. c:var:: one_e_dm_alpha_in_r
.. code:: text
double precision, allocatable :: one_e_dm_alpha_in_r (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states)
double precision, allocatable :: one_e_dm_beta_in_r (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states)
File: :file:`dm_in_r.irp.f`
.. c:var:: one_e_dm_and_grad_alpha_in_r
.. code:: text
double precision, allocatable :: one_e_dm_and_grad_alpha_in_r (4,n_points_final_grid,N_states)
double precision, allocatable :: one_e_dm_and_grad_beta_in_r (4,n_points_final_grid,N_states)
double precision, allocatable :: one_e_grad_2_dm_alpha_at_r (n_points_final_grid,N_states)
double precision, allocatable :: one_e_grad_2_dm_beta_at_r (n_points_final_grid,N_states)
File: :file:`dm_in_r.irp.f`
one_e_dm_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate) one_e_dm_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate) one_e_dm_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate) one_e_dm_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate) one_e_grad_2_dm_alpha_at_r(i,istate) = d\dx n_alpha(r_i,istate)^2 + d\dy n_alpha(r_i,istate)^2 + d\dz n_alpha(r_i,istate)^2 where r_i is the ith point of the grid and istate is the state number
.. c:var:: one_e_dm_and_grad_beta_in_r
.. code:: text
double precision, allocatable :: one_e_dm_and_grad_alpha_in_r (4,n_points_final_grid,N_states)
double precision, allocatable :: one_e_dm_and_grad_beta_in_r (4,n_points_final_grid,N_states)
double precision, allocatable :: one_e_grad_2_dm_alpha_at_r (n_points_final_grid,N_states)
double precision, allocatable :: one_e_grad_2_dm_beta_at_r (n_points_final_grid,N_states)
File: :file:`dm_in_r.irp.f`
one_e_dm_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate) one_e_dm_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate) one_e_dm_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate) one_e_dm_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate) one_e_grad_2_dm_alpha_at_r(i,istate) = d\dx n_alpha(r_i,istate)^2 + d\dy n_alpha(r_i,istate)^2 + d\dz n_alpha(r_i,istate)^2 where r_i is the ith point of the grid and istate is the state number
.. c:var:: one_e_dm_beta_at_r
.. code:: text
double precision, allocatable :: one_e_dm_alpha_at_r (n_points_final_grid,N_states)
double precision, allocatable :: one_e_dm_beta_at_r (n_points_final_grid,N_states)
File: :file:`dm_in_r.irp.f`
one_e_dm_alpha_at_r(i,istate) = n_alpha(r_i,istate) one_e_dm_beta_at_r(i,istate) = n_beta(r_i,istate) where r_i is the ith point of the grid and istate is the state number
.. c:var:: one_e_dm_beta_in_r
.. code:: text
double precision, allocatable :: one_e_dm_alpha_in_r (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states)
double precision, allocatable :: one_e_dm_beta_in_r (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states)
File: :file:`dm_in_r.irp.f`
.. c:var:: one_e_grad_2_dm_alpha_at_r
.. code:: text
double precision, allocatable :: one_e_dm_and_grad_alpha_in_r (4,n_points_final_grid,N_states)
double precision, allocatable :: one_e_dm_and_grad_beta_in_r (4,n_points_final_grid,N_states)
double precision, allocatable :: one_e_grad_2_dm_alpha_at_r (n_points_final_grid,N_states)
double precision, allocatable :: one_e_grad_2_dm_beta_at_r (n_points_final_grid,N_states)
File: :file:`dm_in_r.irp.f`
one_e_dm_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate) one_e_dm_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate) one_e_dm_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate) one_e_dm_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate) one_e_grad_2_dm_alpha_at_r(i,istate) = d\dx n_alpha(r_i,istate)^2 + d\dy n_alpha(r_i,istate)^2 + d\dz n_alpha(r_i,istate)^2 where r_i is the ith point of the grid and istate is the state number
.. c:var:: one_e_grad_2_dm_beta_at_r
.. code:: text
double precision, allocatable :: one_e_dm_and_grad_alpha_in_r (4,n_points_final_grid,N_states)
double precision, allocatable :: one_e_dm_and_grad_beta_in_r (4,n_points_final_grid,N_states)
double precision, allocatable :: one_e_grad_2_dm_alpha_at_r (n_points_final_grid,N_states)
double precision, allocatable :: one_e_grad_2_dm_beta_at_r (n_points_final_grid,N_states)
File: :file:`dm_in_r.irp.f`
one_e_dm_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate) one_e_dm_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate) one_e_dm_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate) one_e_dm_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate) one_e_grad_2_dm_alpha_at_r(i,istate) = d\dx n_alpha(r_i,istate)^2 + d\dy n_alpha(r_i,istate)^2 + d\dz n_alpha(r_i,istate)^2 where r_i is the ith point of the grid and istate is the state number
Subroutines / functions
-----------------------

22
docs/source/modules/dft_utils_one_e.rst
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@ -1090,14 +1090,12 @@ Providers
.. code:: text
double precision, allocatable :: potential_sr_x_alpha_ao_lda (ao_num,ao_num,N_states)
double precision, allocatable :: potential_sr_x_beta_ao_lda (ao_num,ao_num,N_states)
double precision, allocatable :: potential_sr_c_alpha_ao_lda (ao_num,ao_num,N_states)
double precision, allocatable :: potential_sr_c_beta_ao_lda (ao_num,ao_num,N_states)
File: :file:`sr_pot_ao.irp.f`
short range exchange/correlation alpha/beta potentials with LDA functional on the AO basis
short range correlation alpha/beta potentials with LDA functional on the |AO| basis
@ -1122,14 +1120,12 @@ Providers
.. code:: text
double precision, allocatable :: potential_sr_x_alpha_ao_lda (ao_num,ao_num,N_states)
double precision, allocatable :: potential_sr_x_beta_ao_lda (ao_num,ao_num,N_states)
double precision, allocatable :: potential_sr_c_alpha_ao_lda (ao_num,ao_num,N_states)
double precision, allocatable :: potential_sr_c_beta_ao_lda (ao_num,ao_num,N_states)
File: :file:`sr_pot_ao.irp.f`
short range exchange/correlation alpha/beta potentials with LDA functional on the AO basis
short range correlation alpha/beta potentials with LDA functional on the |AO| basis
@ -1156,12 +1152,10 @@ Providers
double precision, allocatable :: potential_sr_x_alpha_ao_lda (ao_num,ao_num,N_states)
double precision, allocatable :: potential_sr_x_beta_ao_lda (ao_num,ao_num,N_states)
double precision, allocatable :: potential_sr_c_alpha_ao_lda (ao_num,ao_num,N_states)
double precision, allocatable :: potential_sr_c_beta_ao_lda (ao_num,ao_num,N_states)
File: :file:`sr_pot_ao.irp.f`
short range exchange/correlation alpha/beta potentials with LDA functional on the AO basis
short range exchange alpha/beta potentials with LDA functional on the |AO| basis
@ -1188,12 +1182,10 @@ Providers
double precision, allocatable :: potential_sr_x_alpha_ao_lda (ao_num,ao_num,N_states)
double precision, allocatable :: potential_sr_x_beta_ao_lda (ao_num,ao_num,N_states)
double precision, allocatable :: potential_sr_c_alpha_ao_lda (ao_num,ao_num,N_states)
double precision, allocatable :: potential_sr_c_beta_ao_lda (ao_num,ao_num,N_states)
File: :file:`sr_pot_ao.irp.f`
short range exchange/correlation alpha/beta potentials with LDA functional on the AO basis
short range exchange alpha/beta potentials with LDA functional on the |AO| basis
@ -1352,7 +1344,7 @@ Providers
File: :file:`one_e_energy_dft.irp.f`
kinetic, electron-nuclear and total h_core energy computed with the density matrix one_body_dm_mo_beta_for_dft+one_body_dm_mo_alpha_for_dft
kinetic, electron-nuclear and total h_core energy computed with the density matrix one_e_dm_mo_beta_for_dft+one_e_dm_mo_alpha_for_dft
@ -1367,7 +1359,7 @@ Providers
File: :file:`one_e_energy_dft.irp.f`
kinetic, electron-nuclear and total h_core energy computed with the density matrix one_body_dm_mo_beta_for_dft+one_body_dm_mo_alpha_for_dft
kinetic, electron-nuclear and total h_core energy computed with the density matrix one_e_dm_mo_beta_for_dft+one_e_dm_mo_alpha_for_dft
@ -1382,7 +1374,7 @@ Providers
File: :file:`one_e_energy_dft.irp.f`
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

17
docs/source/modules/fci.rst
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@ -36,6 +36,23 @@ EZFIO parameters
Providers
---------
.. c:var:: nthreads_pt2
.. code:: text
integer :: nthreads_pt2
File: :file:`environment.irp.f`
Number of threads for Davidson
Subroutines / functions
-----------------------

101
docs/source/modules/hartree_fock.rst
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@ -63,6 +63,79 @@ Providers
---------
.. c:var:: ao_two_e_integral_alpha
.. code:: text
double precision, allocatable :: ao_two_e_integral_alpha (ao_num,ao_num)
double precision, allocatable :: ao_two_e_integral_beta (ao_num,ao_num)
File: :file:`fock_matrix_hf.irp.f`
Alpha Fock matrix in AO basis set
.. c:var:: ao_two_e_integral_beta
.. code:: text
double precision, allocatable :: ao_two_e_integral_alpha (ao_num,ao_num)
double precision, allocatable :: ao_two_e_integral_beta (ao_num,ao_num)
File: :file:`fock_matrix_hf.irp.f`
Alpha Fock matrix in AO basis set
.. c:var:: extra_e_contrib_density
.. code:: text
double precision :: extra_e_contrib_density
File: :file:`hf_energy.irp.f`
Extra contribution to the SCF energy coming from the density.
For a Hartree-Fock calculation: extra_e_contrib_density = 0
For a Kohn-Sham or Range-separated Kohn-Sham: the exchange/correlation - trace of the V_xc potential
.. c:var:: fock_matrix_ao_alpha
.. code:: text
double precision, allocatable :: fock_matrix_ao_alpha (ao_num,ao_num)
double precision, allocatable :: fock_matrix_ao_beta (ao_num,ao_num)
File: :file:`fock_matrix_hf.irp.f`
Alpha Fock matrix in AO basis set
.. c:var:: fock_matrix_ao_beta
.. code:: text
double precision, allocatable :: fock_matrix_ao_alpha (ao_num,ao_num)
double precision, allocatable :: fock_matrix_ao_beta (ao_num,ao_num)
File: :file:`fock_matrix_hf.irp.f`
Alpha Fock matrix in AO basis set
.. c:var:: hf_energy
.. code:: text
@ -113,6 +186,34 @@ Subroutines / functions
.. c:function:: create_guess
.. code:: text
subroutine create_guess
File: :file:`scf.irp.f`
Create a MO guess if no MOs are present in the EZFIO directory
.. c:function:: run
.. code:: text
subroutine run
File: :file:`scf.irp.f`
Run SCF calculation
.. c:function:: scf
.. code:: text

2
docs/source/modules/iterations.rst
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@ -91,7 +91,7 @@ Subroutines / functions
.. code:: text
subroutine print_summary(e_,pt2_,error_,variance_,norm_,n_det_,n_occ_pattern_)
subroutine print_summary(e_,pt2_,error_,variance_,norm_,n_det_,n_occ_pattern_,n_st)
File: :file:`print_summary.irp.f`

267
docs/source/modules/kohn_sham.rst
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@ -52,236 +52,13 @@ Providers
---------
.. c:var:: ao_potential_alpha_xc
.. code:: text
double precision, allocatable :: ao_potential_alpha_xc (ao_num,ao_num)
double precision, allocatable :: ao_potential_beta_xc (ao_num,ao_num)
File: :file:`pot_functionals.irp.f`
.. c:var:: ao_potential_beta_xc
.. code:: text
double precision, allocatable :: ao_potential_alpha_xc (ao_num,ao_num)
double precision, allocatable :: ao_potential_beta_xc (ao_num,ao_num)
File: :file:`pot_functionals.irp.f`
.. c:var:: ao_two_e_integral_alpha
.. code:: text
double precision, allocatable :: ao_two_e_integral_alpha (ao_num,ao_num)
double precision, allocatable :: ao_two_e_integral_beta (ao_num,ao_num)
File: :file:`fock_matrix_ks.irp.f`
Alpha Fock matrix in ao basis set
.. c:var:: ao_two_e_integral_beta
.. code:: text
double precision, allocatable :: ao_two_e_integral_alpha (ao_num,ao_num)
double precision, allocatable :: ao_two_e_integral_beta (ao_num,ao_num)
File: :file:`fock_matrix_ks.irp.f`
Alpha Fock matrix in ao basis set
.. c:var:: e_correlation_dft
.. code:: text
double precision :: e_correlation_dft
File: :file:`pot_functionals.irp.f`
.. c:var:: e_exchange_dft
.. code:: text
double precision :: e_exchange_dft
File: :file:`pot_functionals.irp.f`
.. c:var:: extra_e_contrib_density
.. code:: text
double precision :: extra_e_contrib_density
File: :file:`ks_enery.irp.f`
Extra contribution to the SCF energy coming from the density.
For a Hartree-Fock calculation: extra_e_contrib_density = 0
For a Kohn-Sham or Range-separated Kohn-Sham: the exchange/correlation - 1/2 trace of the V_xc potential
.. c:var:: fock_matrix_alpha_no_xc_ao
.. code:: text
double precision, allocatable :: fock_matrix_alpha_no_xc_ao (ao_num,ao_num)
double precision, allocatable :: fock_matrix_beta_no_xc_ao (ao_num,ao_num)
File: :file:`fock_matrix_ks.irp.f`
Mono electronic an Coulomb matrix in ao basis set
.. c:var:: fock_matrix_ao_alpha
.. code:: text
double precision, allocatable :: fock_matrix_ao_alpha (ao_num,ao_num)
double precision, allocatable :: fock_matrix_ao_beta (ao_num,ao_num)
File: :file:`fock_matrix_ks.irp.f`
Alpha Fock matrix in ao basis set
.. c:var:: fock_matrix_ao_beta
.. code:: text
double precision, allocatable :: fock_matrix_ao_alpha (ao_num,ao_num)
double precision, allocatable :: fock_matrix_ao_beta (ao_num,ao_num)
File: :file:`fock_matrix_ks.irp.f`
Alpha Fock matrix in ao basis set
.. c:var:: fock_matrix_beta_no_xc_ao
.. code:: text
double precision, allocatable :: fock_matrix_alpha_no_xc_ao (ao_num,ao_num)
double precision, allocatable :: fock_matrix_beta_no_xc_ao (ao_num,ao_num)
File: :file:`fock_matrix_ks.irp.f`
Mono electronic an Coulomb matrix in ao basis set
.. c:var:: fock_matrix_energy
.. code:: text
double precision :: ks_energy
double precision :: two_electron_energy
double precision :: one_electron_energy
double precision :: fock_matrix_energy
double precision :: trace_potential_xc
File: :file:`ks_enery.irp.f`
Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
.. c:var:: ks_energy
.. code:: text
double precision :: ks_energy
double precision :: two_electron_energy
double precision :: one_electron_energy
double precision :: fock_matrix_energy
double precision :: trace_potential_xc
File: :file:`ks_enery.irp.f`
Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
.. c:var:: one_electron_energy
.. code:: text
double precision :: ks_energy
double precision :: two_electron_energy
double precision :: one_electron_energy
double precision :: fock_matrix_energy
double precision :: trace_potential_xc
File: :file:`ks_enery.irp.f`
Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
.. c:var:: trace_potential_xc
.. code:: text
double precision :: ks_energy
double precision :: two_electron_energy
double precision :: one_electron_energy
double precision :: fock_matrix_energy
double precision :: trace_potential_xc
File: :file:`ks_enery.irp.f`
Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
.. c:var:: two_electron_energy
.. code:: text
double precision :: ks_energy
double precision :: two_electron_energy
double precision :: one_electron_energy
double precision :: one_e_energy
double precision :: fock_matrix_energy
double precision :: trace_potential_xc
@ -297,48 +74,6 @@ Subroutines / functions
.. c:function:: check_coherence_functional
.. code:: text
subroutine check_coherence_functional
File: :file:`ks_scf.irp.f`
.. c:function:: create_guess
.. code:: text
subroutine create_guess
File: :file:`ks_scf.irp.f`
Create a MO guess if no MOs are present in the EZFIO directory
.. c:function:: run
.. code:: text
subroutine run
File: :file:`ks_scf.irp.f`
Run SCF calculation
.. c:function:: srs_ks_cf
.. code:: text

183
docs/source/modules/kohn_sham_rs.rst
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@ -60,7 +60,123 @@ Providers
---------
.. c:var:: rs_ks_energy
.. c:var:: ao_potential_alpha_xc
.. code:: text
double precision, allocatable :: ao_potential_alpha_xc (ao_num,ao_num)
double precision, allocatable :: ao_potential_beta_xc (ao_num,ao_num)
File: :file:`pot_functionals.irp.f`
.. c:var:: ao_potential_beta_xc
.. code:: text
double precision, allocatable :: ao_potential_alpha_xc (ao_num,ao_num)
double precision, allocatable :: ao_potential_beta_xc (ao_num,ao_num)
File: :file:`pot_functionals.irp.f`
.. c:var:: e_correlation_dft
.. code:: text
double precision :: e_correlation_dft
File: :file:`pot_functionals.irp.f`
.. c:var:: e_exchange_dft
.. code:: text
double precision :: e_exchange_dft
File: :file:`pot_functionals.irp.f`
.. c:var:: fock_matrix_alpha_no_xc_ao
.. code:: text
double precision, allocatable :: fock_matrix_alpha_no_xc_ao (ao_num,ao_num)
double precision, allocatable :: fock_matrix_beta_no_xc_ao (ao_num,ao_num)
File: :file:`fock_matrix_rs_ks.irp.f`
Mono electronic an Coulomb matrix in AO basis set
.. c:var:: fock_matrix_beta_no_xc_ao
.. code:: text
double precision, allocatable :: fock_matrix_alpha_no_xc_ao (ao_num,ao_num)
double precision, allocatable :: fock_matrix_beta_no_xc_ao (ao_num,ao_num)
File: :file:`fock_matrix_rs_ks.irp.f`
Mono electronic an Coulomb matrix in AO basis set
.. c:var:: fock_matrix_energy
.. code:: text
double precision :: rs_ks_energy
double precision :: two_electron_energy
double precision :: one_e_energy
double precision :: fock_matrix_energy
double precision :: trace_potential_xc
File: :file:`rs_ks_energy.irp.f`
Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
.. c:var:: one_e_energy
.. code:: text
double precision :: rs_ks_energy
double precision :: two_electron_energy
double precision :: one_e_energy
double precision :: fock_matrix_energy
double precision :: trace_potential_xc
File: :file:`rs_ks_energy.irp.f`
Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
.. c:var:: one_electron_energy
.. code:: text
@ -77,11 +193,76 @@ Providers
.. c:var:: rs_ks_energy
.. code:: text
double precision :: rs_ks_energy
double precision :: two_electron_energy
double precision :: one_e_energy
double precision :: fock_matrix_energy
double precision :: trace_potential_xc
File: :file:`rs_ks_energy.irp.f`
Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
.. c:var:: trace_potential_xc
.. code:: text
double precision :: rs_ks_energy
double precision :: two_electron_energy
double precision :: one_e_energy
double precision :: fock_matrix_energy
double precision :: trace_potential_xc
File: :file:`rs_ks_energy.irp.f`
Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
.. c:var:: two_electron_energy
.. code:: text
double precision :: rs_ks_energy
double precision :: two_electron_energy
double precision :: one_e_energy
double precision :: fock_matrix_energy
double precision :: trace_potential_xc
File: :file:`rs_ks_energy.irp.f`
Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
Subroutines / functions
-----------------------
.. c:function:: check_coherence_functional
.. code:: text
subroutine check_coherence_functional
File: :file:`rs_ks_scf.irp.f`
.. c:function:: rs_ks_scf
.. code:: text

6
docs/source/modules/mo_basis.rst
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@ -329,15 +329,15 @@ Subroutines / functions
.. c:function:: reorder_active_orb
.. c:function:: reorder_core_orb
.. code:: text
subroutine reorder_active_orb
subroutine reorder_core_orb
File: :file:`track_orb.irp.f`
routines that takes the current :c:data:`mo_coef` and reorder the active orbitals (see :c:data:`list_act` and :c:data:`n_act_orb`) according to the overlap with :c:data:`mo_coef_begin_iteration`
routines that takes the current :c:data:`mo_coef` and reorder the core orbitals (see :c:data:`list_core` and :c:data:`n_core_orb`) according to the overlap with :c:data:`mo_coef_begin_iteration`

16
docs/source/modules/mo_one_e_ints.rst
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@ -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`

4
docs/source/modules/scf_utils.rst
View File

@ -97,9 +97,9 @@ EZFIO parameters
Calculated HF energy
.. option:: no_oa_or_av_opt
.. option:: frozen_orb_scf
If true, leave the active orbitals untouched in the SCF procedure
If true, leave untouched all the orbitals defined as core and optimize all the orbitals defined as active with qp_set_mo_class
Default: False

18
docs/source/modules/tools.rst
View File

@ -153,6 +153,24 @@ Subroutines / functions
.. c:function:: save_one_e_dm
.. code:: text
subroutine save_one_e_dm
File: :file:`save_one_e_dm.irp.f`
programs that computes the one body density on the mo basis for alpha and beta electrons from the wave function stored in the EZFIO folder, and then save it into the EZFIO folder aux_quantities.
Then, the global variable data_one_e_dm_alpha_mo and data_one_e_dm_beta_mo will automatically read the density in a further calculation.
This can be used to perform dampin on the density in RS-DFT calculation (see the density_for_dft module).
.. c:function:: save_ortho_mos
.. code:: text

40
docs/source/programmers_guide/index_providers.rst
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@ -152,6 +152,8 @@ 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`
@ -231,6 +233,7 @@ Index of Providers
* :c:data:`fock_wee_closed_shell`
* :c:data:`fps_spf_matrix_ao`
* :c:data:`fps_spf_matrix_mo`
* :c:data:`frozen_orb_scf`
* :c:data:`full_ijkl_bitmask`
* :c:data:`full_ijkl_bitmask_4`
* :c:data:`gauleg_t2`
@ -433,11 +436,11 @@ Index of Providers
* :c:data:`n_virt_orb`
* :c:data:`n_virt_orb_allocate`
* :c:data:`no_ivvv_integrals`
* :c:data:`no_oa_or_av_opt`
* :c:data:`no_vvv_integrals`
* :c:data:`no_vvvv_integrals`
* :c:data:`nproc`
* :c:data:`nthreads_davidson`
* :c:data:`nthreads_pt2`
* :c:data:`nucl_aos`
* :c:data:`nucl_aos_transposed`
* :c:data:`nucl_charge`
@ -468,9 +471,11 @@ Index of Providers
* :c:data:`one_body_dm_mo_alpha`
* :c:data:`one_body_dm_mo_alpha_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`
@ -484,6 +489,33 @@ 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`
@ -1110,6 +1142,7 @@ Index of Subroutines/Functions
* :c:func:`mo_as_svd_vectors_of_mo_matrix`
* :c:func:`mo_as_svd_vectors_of_mo_matrix_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`
@ -1213,8 +1246,9 @@ Index of Subroutines/Functions
* :c:func:`read_dets`
* :c:func:`recentered_poly2`
* :c:func:`remove_duplicates_in_psi_det`
* :c:func:`remove_duplicates_in_selection_buffer`
* :c:func:`remove_small_contributions`
* :c:func:`reorder_active_orb`
* :c:func:`reorder_core_orb`
* :c:func:`repeat_all_e_corr`
* :c:func:`reset_zmq_addresses`
* :c:func:`resident_memory`
@ -1252,6 +1286,7 @@ 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`
@ -1291,6 +1326,7 @@ Index of Subroutines/Functions
* :c:func:`tamiser`
* :c:func:`task_done_to_taskserver`
* :c:func:`tasks_done_to_taskserver`
* :c:func:`test_det`
* :c:func:`testteethbuilding`
* :c:func:`total_memory`
* :c:func:`two_e_integrals_index`

2
docs/source/users_guide/configure.rst
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@ -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
-----

4
docs/source/users_guide/plugins.rst
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@ -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`.

48
docs/source/users_guide/qp_plugins.rst
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@ -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.

27
scripts/qp_bitmasks.py Normal file → Executable file
View File

@ -1,4 +1,4 @@
#! /usr/bin/env python2
#!/usr/bin/env python2
BIT_KIND_SIZE=64
@ -24,7 +24,7 @@ def int_to_string(s):
"""
assert type(s) in (int, long)
assert s>=0
return str(s) if s in (0,1) else int_to_string(s>>1) + str(s&1)
return '{s:0b}'.format(s=s)
def string_to_bitmask(s,bit_kind_size=BIT_KIND_SIZE):
@ -63,15 +63,9 @@ def int_to_bitmask(s,bit_kind_size=BIT_KIND_SIZE):
>>>
"""
assert type(s) in (int, long)
if s>=0:
s = int_to_string(s)
result = string_to_bitmask( s, bit_kind_size )
else:
s = int_to_string(-s-1)
result = string_to_bitmask( s, bit_kind_size )
result = [ x.replace('1','.').replace('0','1').replace('.','0') for x in result ]
return result
if s < 0:
s = s + (1 << bit_kind_size)
return ['{s:0{width}b}'.format(s=s,width=bit_kind_size)]
class BitMask(object):
@ -102,9 +96,9 @@ class BitMask(object):
self.bit_kind_size = bit_kind_size
self._data_int = l
def get_N_int(self):
@property
def N_int(self):
return len(self._data_int)
N_int = property(fget=get_N_int)
def __getitem__(self,i):
return self._data_int[i]
@ -126,7 +120,12 @@ class BitMask(object):
result += int_to_bitmask(i,bit_kind_size=self.bit_kind_size)
return str(result)
def excitation_degree(l_a,l_b):
'''
excitation_degree([895],[959])
>> 1
'''
return sum(bin(a ^ b).count("1") for a,b in zip(l_a,l_b) ) // 2
if __name__ == '__main__':
import doctest

2
scripts/qp_name
View File

@ -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:])

8
src/aux_quantities/EZFIO.cfg
View File

@ -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)

2
src/aux_quantities/README.rst
View File

@ -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.

86
src/density_for_dft/density_for_dft.irp.f
View File

@ -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

171
src/determinants/density_matrix.irp.f
View File

@ -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

8
src/determinants/psi_energy_mono_elec.irp.f
View File

@ -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

2
src/dft_utils_in_r/README.rst
View File

@ -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.

74
src/dft_utils_in_r/dm_in_r.irp.f
View File

@ -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

12
src/dft_utils_one_e/e_xc.irp.f
View File

@ -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

8
src/dft_utils_one_e/one_e_energy_dft.irp.f
View File

@ -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

12
src/dft_utils_one_e/pot_ao.irp.f
View File

@ -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_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
@ -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

6
src/dft_utils_one_e/pot_general.irp.f
View File

@ -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

6
src/dft_utils_one_e/sr_coulomb.irp.f
View File

@ -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

12
src/dft_utils_one_e/sr_exc.irp.f
View File

@ -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

12
src/dft_utils_one_e/sr_pot_ao.irp.f
View File

@ -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

8
src/kohn_sham/ks_enery.irp.f
View File

@ -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, one_e_energy]
&BEGIN_PROVIDER [ double precision, Fock_matrix_energy]
&BEGIN_PROVIDER [ double precision, trace_potential_xc ]
implicit none
@ -11,7 +11,7 @@
integer :: i,j
double precision :: accu_mono,accu_fock
KS_energy = nuclear_repulsion
one_electron_energy = 0.d0
one_e_energy = 0.d0
two_electron_energy = 0.d0
Fock_matrix_energy = 0.d0
trace_potential_xc = 0.d0
@ -21,12 +21,12 @@
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) &
+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_electron_energy
END_PROVIDER
BEGIN_PROVIDER [double precision, extra_e_contrib_density]

4
src/kohn_sham/ks_scf.irp.f
View File

@ -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*, '**************************'

8
src/kohn_sham_rs/rs_ks_energy.irp.f
View File

@ -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, one_e_energy]
&BEGIN_PROVIDER [ double precision, Fock_matrix_energy]
&BEGIN_PROVIDER [ double precision, trace_potential_xc ]
implicit none
@ -11,7 +11,7 @@
integer :: i,j
double precision :: accu_mono,accu_fock
one_electron_energy = 0.d0
one_e_energy = 0.d0
two_electron_energy = 0.d0
Fock_matrix_energy = 0.d0
trace_potential_xc = 0.d0
@ -21,11 +21,11 @@
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) &
+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_electron_energy
END_PROVIDER
BEGIN_PROVIDER [double precision, extra_e_contrib_density]

5
src/kohn_sham_rs/rs_ks_scf.irp.f
View File

@ -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*, '**************************'
@ -95,7 +94,7 @@ subroutine run
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)') 'one_e_energy = ',one_e_energy
write(*, '(A22,X,F16.10)') 'two_electron_energy = ',two_electron_energy
write(*, '(A22,X,F16.10)') 'e_exchange_dft = ',e_exchange_dft
write(*, '(A22,X,F16.10)') 'e_correlation_dft = ',e_correlation_dft

27
src/mo_one_e_ints/ao_to_mo.irp.f
View File

@ -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

8
src/tools/save_one_body_dm.irp.f → src/tools/save_one_e_dm.irp.f
View File

@ -1,9 +1,9 @@
program save_one_body_dm
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_body_alpha_dm_mo and data_one_body_beta_dm_mo will automatically read the density in a further calculation.
! Then, the global variable data_one_e_dm_alpha_mo and data_one_e_dm_beta_mo will automatically read the density in a further calculation.
!
! This can be used to perform dampin on the density in RS-DFT calculation (see the density_for_dft module).
END_DOC
@ -15,6 +15,6 @@ 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)
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