mirror of
https://github.com/QuantumPackage/qp2.git
synced 20241016 04:31:32 +02:00
Folder > directory
This commit is contained in:
parent
8e6603c85a
commit
7521d3da46
@ 10,21 +10,22 @@ aux_quantities






This module contains some global variables (such as densities and energies)


which are stored in the EZFIO folder in a different place than determinants.


which are stored in the EZFIO directory in a different place than determinants.


This is used in practice to store density matrices which can be obtained from


any methods, as long as they are stored in the same MO basis which is used for


any method, as long as they are stored in the same MO basis which is used for


the calculations. In RSDFT calculations, this can be done to perform damping


on the density in order to speed up convergence.


on the density in order to speed up the convergence.




The main providers of that module are:




* `data_one_e_dm_alpha_mo` and `data_one_e_dm_beta_mo` which are the


onebody alpha and beta densities which are necessary read from the EZFIO


folder.


* :c:data:`data_one_e_dm_alpha_mo` and :c:data:`data_one_e_dm_beta_mo` which


are the onebody alpha and beta densities which are necessary read from the


EZFIO directory.






Thanks to these providers you can use any density matrix that does not


necessary corresponds to that of the current wave function.


necessarily corresponds to that of the current wave function.











@ 9,12 +9,16 @@ density_for_dft


===============






This module defines the *provider* of the density used for the DFT related calculations.


This definition is done through the keyword :option:`density_for_dft density_for_dft`.


The density can be:


This module defines the *provider* of the density used for the DFT related


calculations. This definition is done through the keyword


:option:`density_for_dft density_for_dft`. The density can be:




* WFT : the density is computed with a potentially multi determinant wave function (see variables `psi_det` and `psi_det`)# input_density : the density is set to a density previously stored in the EZFIO folder (see ``aux_quantities``)


* damping_rs_dft : the density is damped between the input_density and the WFT density, with a damping factor of :option:`density_for_dft damping_for_rs_dft`


* `WFT`: the density is computed with a potentially multi determinant wave


function (see variables `psi_det` and `psi_det`)# input_density: the density


is set to a density previously stored in the EZFIO directory (see


``aux_quantities``)


* `damping_rs_dft`: the density is damped between the input_density and the WFT


density, with a damping factor of :option:`density_for_dft damping_for_rs_dft`









@ 19,7 +19,7 @@ cisd




This program can be useful in many cases:




* GROUND STATE CALCULATION: if even after a :c:func:`cis` calculation, natural


* **Ground state calculation**: if even after a :c:func:`cis` calculation, natural


orbitals (see :c:func:`save_natorb`) and then :c:func:`scf` optimization, you are not sure to have the lowest scf


solution,


do the same strategy with the :c:func:`cisd` executable instead of the :c:func:`cis` exectuable to generate the natural


@ 27,11 +27,11 @@ cisd








* EXCITED STATES CALCULATIONS: the lowest excited states are much likely to


* **Excited states calculations**: the lowest excited states are much likely to


be dominanted by single or doubleexcitations.


Therefore, running a :c:func:`cisd` will save the "n_states" lowest states within


the CISD space


in the EZFIO folder, which can afterward be used as guess wave functions


in the EZFIO directory, which can afterward be used as guess wave functions


for a further multistate fci calculation if you specify "read_wf" = True


before running the fci executable (see :option:`determinants read_wf`).


Also, if you specify "s2_eig" = True, the cisd will only retain states



@ 9,11 +9,14 @@ diagonalize_h








Program that extracts the :option:`determinants n_states` lowest states of the Hamiltonian within the set of Slater determinants stored in the EZFIO folder.


Program that extracts the :option:`determinants n_states` lowest


states of the Hamiltonian within the set of Slater determinants stored


in the EZFIO directory.




If :option:`determinants s2_eig` = True, it will retain only states


If :option:`determinants s2_eig` = true, it will retain only states


which correspond to the desired value of


:option:`determinants expected_s2`.




which corresponds to the desired value of :option:`determinants expected_s2`.




Needs:





@ 9,17 +9,22 @@ fcidump








Produce a regular FCIDUMP file from the MOs stored in the EZFIO folder.


Produce a regular `FCIDUMP` file from the MOs stored in the EZFIO


directory.




To specify an active space, the class of the mos have to set in the EZFIO folder (see :ref:`qp_set_mo_class`).


To specify an active space, the class of the MOs have to set in the


EZFIO directory (see :ref:`qp_set_mo_class`).




The fcidump program supports 3 types of MO_class :


The :ref:`fcidump` program supports 3 types of MO classes :




* the "core" orbitals which are always doubly occupied in the calculation


* the *core* orbitals which are always doubly occupied in the


calculation




* the "del" orbitals that are never occupied in the calculation


* the *deleted* orbitals that are never occupied in the calculation




* the *active* orbitals that are occupied with a varying number of


electrons




* the "act" orbitals that will be occupied by a varying number of electrons




Needs:





@ 9,11 +9,15 @@ four_idx_transform








4index transformation of twoelectron integrals from AO to MO integrals.


4index transformation of twoelectron integrals from AO to MO


integrals.




This program will compute the twoelectron integrals on the MO basis and store it into the EZFIO folder.


This program will compute the twoelectron integrals on the MO basis


and store it into the EZFIO directory.




This program can be useful if the AO > MO transformation is an


expensive step by itself.




This program can be useful if the AO > MO transformation is an expensive step by itself.




Needs:





@ 9,13 +9,15 @@ print_wf








Print the ground state wave function stored in the EZFIO folder in the intermediate normalization.


Print the ground state wave function stored in the EZFIO directory


in the intermediate normalization.




It also prints a lot of information regarding the excitation operators from the reference determinant


It also prints a lot of information regarding the excitation


operators from the reference determinant ! and a firstorder


perturbative analysis of the wave function.




and a firstorder perturbative analysis of the wave function.




If the wave function strongly deviates from the firstorder analysis, something funny is going on :)


If the wave function strongly deviates from the firstorder analysis,


something funny is going on :)




Needs:





@ 9,13 +9,18 @@ pt2








Second order perturbative correction to the wave function contained in the EZFIO directory.


Second order perturbative correction to the wave function contained


in the EZFIO directory.




This programs runs the stochastic PT2 correction on all "n_states" wave function stored in the EZFIO folder (see :option:`determinant n_states`).


This programs runs the stochastic PT2 correction on all


:option:`determinants n_states` wave functions stored in the EZFIO


directory.




The option for the PT2 correction are the "pt2_relative_error" which is the relative stochastic


The main option for the PT2 correction is the


:option:`perturbation pt2_relative_error` which is the relative


stochastic error on the PT2 to reach before stopping the


sampling.




error on the PT2 to reach before stopping the stochastic sampling. (see :option:`perturbation pt2_relative_error`)




Needs:





@ 9,15 +9,16 @@ save_natorb








Save natural MOs into the EZFIO


Save natural MOs into the EZFIO.




This program reads the wave function stored in the EZFIO folder,


This program reads the wave function stored in the EZFIO directory,


extracts the corresponding natural orbitals and setd them as the new


MOs.




extracts the corresponding natural orbitals and set them as the new MOs




If this is a multistate calculation, the density matrix that produces the natural orbitals




is obtained from a stateaveraged of the density matrices of each state with the corresponding state_average_weight (see the doc of state_average_weight).


If this is a multistate calculation, the density matrix that produces


the natural orbitals is obtained from an average of the density


matrices of each state with the corresponding


:option:`determinants state_average_weight`




Needs:





@ 9,12 +9,16 @@ save_one_e_dm








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.


Program that computes the one body density on the MO basis


for $\alpha$ and $\beta$ electrons from the wave function


stored in the EZFIO directory, and then saves it into the


:ref:`module_aux_quantities`.




Then, the global variable data_one_e_dm_alpha_mo and data_one_e_dm_beta_mo will automatically read this density in a further calculation.




This can be used to perform damping on the density in RSDFT calculation (see the density_for_dft module).


Then, the global variable :option:`aux_quantities data_one_e_dm_alpha_mo`


and :option:`aux_quantities data_one_e_dm_beta_mo` will automatically


read this density in the next calculation. This can be used to perform


damping on the density in RSDFT calculations (see


:ref:`module_density_for_dft`).




Needs:





@ 31,7 +31,7 @@ interactively in :ref:`qp_edit` mode. An alternative is to use the




This program will, by default, print out the first :math:`10^4`


determinants whatever the size of the wave function stored in the


EZFIO folder. If you want to change the number of printed Slater


EZFIO directory. If you want to change the number of printed Slater


determinants, just change the :option:`determinants n_det_print_wf`


keyword using the :ref:`qp_edit` tool.





@ 43,17 +43,17 @@ matrix (see \fBdeterminants n_states\fP).


This program can be useful in many cases:


.INDENT 0.0


.IP \(bu 2


GROUND STATE CALCULATION: if even after a \fBcis()\fP calculation, natural


\fBGround state calculation\fP: if even after a \fBcis()\fP calculation, natural


orbitals (see \fBsave_natorb()\fP) and then \fBscf()\fP optimization, you are not sure to have the lowest scf


solution,


do the same strategy with the \fBcisd()\fP executable instead of the \fBcis()\fP\ exectuable to generate the natural


orbitals as a guess for the \fBscf()\fP\&.


.IP \(bu 2


EXCITED STATES CALCULATIONS: the lowest excited states are much likely to


\fBExcited states calculations\fP: the lowest excited states are much likely to


be dominanted by single\ or double\excitations.


Therefore, running a \fBcisd()\fP will save the “n_states” lowest states within


the CISD space


in the EZFIO folder, which can afterward be used as guess wave functions


in the \fI\%EZFIO\fP directory, which can afterward be used as guess wave functions


for a further multi\state fci calculation if you specify “read_wf” = True


before running the fci executable (see \fBdeterminants read_wf\fP).


Also, if you specify “s2_eig” = True, the cisd will only retain states



@ 32,11 +32,13 @@ level margin: \\n[rst2manindent\\n[rst2manindentlevel]]


..


.INDENT 0.0


.INDENT 3.5


Program that extracts the \fBdeterminants n_states\fP lowest states of the Hamiltonian within the set of Slater determinants stored in the EZFIO folder.


Program that extracts the \fBdeterminants n_states\fP lowest


states of the Hamiltonian within the set of Slater determinants stored


in the \fI\%EZFIO\fP directory.


.sp


If \fBdeterminants s2_eig\fP = True, it will retain only states


.sp


which corresponds to the desired value of \fBdeterminants expected_s2\fP\&.


If \fBdeterminants s2_eig\fP = \fBtrue\fP, it will retain only states


which correspond to the desired value of


\fBdeterminants expected_s2\fP\&.


.sp


Needs:


.INDENT 0.0



@ 32,18 +32,22 @@ level margin: \\n[rst2manindent\\n[rst2manindentlevel]]


..


.INDENT 0.0


.INDENT 3.5


Produce a regular FCIDUMP file from the MOs stored in the \fI\%EZFIO\fP folder.


Produce a regular \fIFCIDUMP\fP file from the MOs stored in the \fI\%EZFIO\fP


directory.


.sp


To specify an active space, the class of the mos have to set in the \fI\%EZFIO\fP folder (see qp_set_mo_class).


To specify an active space, the class of the MOs have to set in the


\fI\%EZFIO\fP directory (see qp_set_mo_class).


.sp


The fcidump program supports 3 types of MO_class :


The \fI\%fcidump\fP program supports 3 types of MO classes :


.INDENT 0.0


.IP \(bu 2


the “core” orbitals which are always doubly occupied in the calculation


the \fIcore\fP orbitals which are always doubly occupied in the


calculation


.IP \(bu 2


the “del” orbitals that are never occupied in the calculation


the \fIdeleted\fP orbitals that are never occupied in the calculation


.IP \(bu 2


the “act” orbitals that will be occupied by a varying number of electrons


the \fIactive\fP orbitals that are occupied with a varying number of


electrons


.UNINDENT


.sp


Needs:



@ 32,11 +32,14 @@ level margin: \\n[rst2manindent\\n[rst2manindentlevel]]


..


.INDENT 0.0


.INDENT 3.5


4\index transformation of two\electron integrals from AO to MO integrals.


4\index transformation of two\electron integrals from AO to MO


integrals.


.sp


This program will compute the two\electron integrals on the MO basis and store it into the \fI\%EZFIO\fP folder.


This program will compute the two\electron integrals on the MO basis


and store it into the \fI\%EZFIO\fP directory.


.sp


This program can be useful if the AO –> MO transformation is an expensive step by itself.


This program can be useful if the AO –> MO transformation is an


expensive step by itself.


.sp


Needs:


.INDENT 0.0



@ 32,13 +32,15 @@ level margin: \\n[rst2manindent\\n[rst2manindentlevel]]


..


.INDENT 0.0


.INDENT 3.5


Print the ground state wave function stored in the \fI\%EZFIO\fP folder in the intermediate normalization.


Print the ground state wave function stored in the \fI\%EZFIO\fP directory


in the intermediate normalization.


.sp


It also prints a lot of information regarding the excitation operators from the reference determinant


It also prints a lot of information regarding the excitation


operators from the reference determinant ! and a first\order


perturbative analysis of the wave function.


.sp


and a first\order perturbative analysis of the wave function.


.sp


If the wave function strongly deviates from the first\order analysis, something funny is going on :)


If the wave function strongly deviates from the first\order analysis,


something funny is going on :)


.sp


Needs:


.INDENT 0.0



@ 74,7 +74,7 @@ qp_run print_wf file.ezfio  tee file.ezfio.fci_natorb.wf


.sp


This program will, by default, print out the first 10^4


determinants whatever the size of the wave function stored in the


\fI\%EZFIO\fP folder. If you want to change the number of printed Slater


\fI\%EZFIO\fP directory. If you want to change the number of printed Slater


determinants, just change the \fBdeterminants n_det_print_wf\fP


keyword using the qp_edit tool.


.sp



14
man/pt2.1
14
man/pt2.1
@ 32,13 +32,17 @@ level margin: \\n[rst2manindent\\n[rst2manindentlevel]]


..


.INDENT 0.0


.INDENT 3.5


Second order perturbative correction to the wave function contained in the EZFIO directory.


Second order perturbative correction to the wave function contained


in the \fI\%EZFIO\fP directory.


.sp


This programs runs the stochastic PT2 correction on all “n_states” wave function stored in the EZFIO folder (see \fBdeterminant n_states\fP).


This programs runs the stochastic PT2 correction on all


\fBdeterminants n_states\fP wave functions stored in the \fI\%EZFIO\fP


directory.


.sp


The option for the PT2 correction are the “pt2_relative_error” which is the relative stochastic


.sp


error on the PT2 to reach before stopping the stochastic sampling. (see \fBperturbation pt2_relative_error\fP)


The main option for the PT2 correction is the


\fBperturbation pt2_relative_error\fP which is the relative


stochastic error on the PT2 to reach before stopping the


sampling.


.sp


Needs:


.INDENT 0.0



@ 32,15 +32,16 @@ level margin: \\n[rst2manindent\\n[rst2manindentlevel]]


..


.INDENT 0.0


.INDENT 3.5


Save natural MOs into the EZFIO


Save natural MOs into the \fI\%EZFIO\fP\&.


.sp


This program reads the wave function stored in the EZFIO folder,


This program reads the wave function stored in the \fI\%EZFIO\fP directory,


extracts the corresponding natural orbitals and setd them as the new


MOs\&.


.sp


extracts the corresponding natural orbitals and set them as the new MOs


.sp


If this is a multi\state calculation, the density matrix that produces the natural orbitals


.sp


is obtained from a state\averaged of the density matrices of each state with the corresponding state_average_weight (see the doc of state_average_weight).


If this is a multi\state calculation, the density matrix that produces


the natural orbitals is obtained from an average of the density


matrices of each state with the corresponding


\fBdeterminants state_average_weight\fP


.sp


Needs:


.INDENT 0.0



@ 32,12 +32,16 @@ level margin: \\n[rst2manindent\\n[rst2manindentlevel]]


..


.INDENT 0.0


.INDENT 3.5


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.


Program that computes the one body density on the MO basis


for $alpha$ and $beta$ electrons from the wave function


stored in the \fI\%EZFIO\fP directory, and then saves it into the


module_aux_quantities\&.


.sp


Then, the global variable data_one_e_dm_alpha_mo and data_one_e_dm_beta_mo will automatically read this density in a further calculation.


.sp


This can be used to perform damping on the density in RS\DFT calculation (see the density_for_dft module).


Then, the global variable \fBaux_quantities data_one_e_dm_alpha_mo\fP


and \fBaux_quantities data_one_e_dm_beta_mo\fP will automatically


read this density in the next calculation. This can be used to perform


damping on the density in RSDFT calculations (see


module_density_for_dft).


.sp


Needs:


.INDENT 0.0



@ 4,18 +4,19 @@ aux_quantities






This module contains some global variables (such as densities and energies)


which are stored in the EZFIO folder in a different place than determinants.


which are stored in the EZFIO directory in a different place than determinants.


This is used in practice to store density matrices which can be obtained from


any methods, as long as they are stored in the same MO basis which is used for


any method, as long as they are stored in the same MO basis which is used for


the calculations. In RSDFT calculations, this can be done to perform damping


on the density in order to speed up convergence.


on the density in order to speed up the convergence.




The main providers of that module are:




* `data_one_e_dm_alpha_mo` and `data_one_e_dm_beta_mo` which are the


onebody alpha and beta densities which are necessary read from the EZFIO


folder.


* :c:data:`data_one_e_dm_alpha_mo` and :c:data:`data_one_e_dm_beta_mo` which


are the onebody alpha and beta densities which are necessary read from the


EZFIO directory.






Thanks to these providers you can use any density matrix that does not


necessary corresponds to that of the current wave function.


necessarily corresponds to that of the current wave function.





@ 11,7 +11,7 @@ program cisd


!


! This program can be useful in many cases:


!


! * GROUND STATE CALCULATION: if even after a :c:func:`cis` calculation, natural


! * **Ground state calculation**: if even after a :c:func:`cis` calculation, natural


! orbitals (see :c:func:`save_natorb`) and then :c:func:`scf` optimization, you are not sure to have the lowest scf


! solution,


! do the same strategy with the :c:func:`cisd` executable instead of the :c:func:`cis` exectuable to generate the natural


@ 19,11 +19,11 @@ program cisd


!


!


!


! * EXCITED STATES CALCULATIONS: the lowest excited states are much likely to


! * **Excited states calculations**: the lowest excited states are much likely to


! be dominanted by single or doubleexcitations.


! Therefore, running a :c:func:`cisd` will save the "n_states" lowest states within


! the CISD space


! in the EZFIO folder, which can afterward be used as guess wave functions


! in the EZFIO directory, which can afterward be used as guess wave functions


! for a further multistate fci calculation if you specify "read_wf" = True


! before running the fci executable (see :option:`determinants read_wf`).


! Also, if you specify "s2_eig" = True, the cisd will only retain states



@ 3,10 +3,14 @@ density_for_dft


===============






This module defines the *provider* of the density used for the DFT related calculations.


This definition is done through the keyword :option:`density_for_dft density_for_dft`.


The density can be:


This module defines the *provider* of the density used for the DFT related


calculations. This definition is done through the keyword


:option:`density_for_dft density_for_dft`. The density can be:




* WFT : the density is computed with a potentially multi determinant wave function (see variables `psi_det` and `psi_det`)# input_density : the density is set to a density previously stored in the EZFIO folder (see ``aux_quantities``)


* damping_rs_dft : the density is damped between the input_density and the WFT density, with a damping factor of :option:`density_for_dft damping_for_rs_dft`


* `WFT`: the density is computed with a potentially multi determinant wave


function (see variables `psi_det` and `psi_det`)# input_density: the density


is set to a density previously stored in the EZFIO directory (see


``aux_quantities``)


* `damping_rs_dft`: the density is damped between the input_density and the WFT


density, with a damping factor of :option:`density_for_dft damping_for_rs_dft`





@ 105,7 +105,7 @@ subroutine example_determinants_psi_det


END_DOC


read_wf = .True.


touch read_wf


! you force the wave function to be set to the one in the EZFIO folder


! you force the wave function to be set to the one in the EZFIO directory


call routine_example_psi_det


end





@ 1,13 +1,18 @@


program pt2


implicit none


BEGIN_DOC


! Second order perturbative correction to the wave function contained in the EZFIO directory.


! Second order perturbative correction to the wave function contained


! in the EZFIO directory.


!


! This programs runs the stochastic PT2 correction on all "n_states" wave function stored in the EZFIO folder (see :option:`determinant n_states`).


! This programs runs the stochastic PT2 correction on all


! :option:`determinants n_states` wave functions stored in the EZFIO


! directory.


!


! The option for the PT2 correction are the "pt2_relative_error" which is the relative stochastic


! The main option for the PT2 correction is the


! :option:`perturbation pt2_relative_error` which is the relative


! stochastic error on the PT2 to reach before stopping the


! sampling.


!


! error on the PT2 to reach before stopping the stochastic sampling. (see :option:`perturbation pt2_relative_error`)


END_DOC


if (.not. is_zmq_slave) then


read_wf = .True.



@ 1,11 +1,14 @@


program diagonalize_h


implicit none


BEGIN_DOC


! Program that extracts the :option:`determinants n_states` lowest states of the Hamiltonian within the set of Slater determinants stored in the EZFIO folder.


! Program that extracts the :option:`determinants n_states` lowest


! states of the Hamiltonian within the set of Slater determinants stored


! in the EZFIO directory.


!


! If :option:`determinants s2_eig` = True, it will retain only states


! If :option:`determinants s2_eig` = true, it will retain only states


! which correspond to the desired value of


! :option:`determinants expected_s2`.


!


! which corresponds to the desired value of :option:`determinants expected_s2`.


END_DOC


read_wf = .True.


touch read_wf



@ 1,17 +1,22 @@


program fcidump


implicit none


BEGIN_DOC


! Produce a regular FCIDUMP file from the MOs stored in the EZFIO folder.


! Produce a regular `FCIDUMP` file from the MOs stored in the EZFIO


! directory.


!


! To specify an active space, the class of the mos have to set in the EZFIO folder (see :ref:`qp_set_mo_class`).


! To specify an active space, the class of the MOs have to set in the


! EZFIO directory (see :ref:`qp_set_mo_class`).


!


! The fcidump program supports 3 types of MO_class :


! The :ref:`fcidump` program supports 3 types of MO classes :


!


! * the "core" orbitals which are always doubly occupied in the calculation


! * the *core* orbitals which are always doubly occupied in the


! calculation


!


! * the "del" orbitals that are never occupied in the calculation


! * the *deleted* orbitals that are never occupied in the calculation


!


! * the *active* orbitals that are occupied with a varying number of


! electrons


!


! * the "act" orbitals that will be occupied by a varying number of electrons


END_DOC


character*(128) :: output


integer :: i_unit_output,getUnitAndOpen



@ 1,11 +1,15 @@


program four_idx_transform


implicit none


BEGIN_DOC


! 4index transformation of twoelectron integrals from AO to MO integrals.


! 4index transformation of twoelectron integrals from AO to MO


! integrals.


!


! This program will compute the twoelectron integrals on the MO basis and store it into the EZFIO folder.


! This program will compute the twoelectron integrals on the MO basis


! and store it into the EZFIO directory.


!


! This program can be useful if the AO > MO transformation is an


! expensive step by itself.


!


! This program can be useful if the AO > MO transformation is an expensive step by itself.


END_DOC




io_mo_two_e_integrals = 'Write'



@ 1,17 +1,20 @@


program print_wf


implicit none


BEGIN_DOC


! Print the ground state wave function stored in the EZFIO folder in the intermediate normalization.


! Print the ground state wave function stored in the EZFIO directory


! in the intermediate normalization.


!


! It also prints a lot of information regarding the excitation operators from the reference determinant


! It also prints a lot of information regarding the excitation


! operators from the reference determinant ! and a firstorder


! perturbative analysis of the wave function.


!


! and a firstorder perturbative analysis of the wave function.


!


! If the wave function strongly deviates from the firstorder analysis, something funny is going on :)


! If the wave function strongly deviates from the firstorder analysis,


! something funny is going on :)


END_DOC






! this has to be done in order to be sure that N_det, psi_det and psi_coef are the wave function stored in the EZFIO folder


! this has to be done in order to be sure that N_det, psi_det and


! psi_coef are the wave function stored in the EZFIO directory.


read_wf = .True.


touch read_wf


call routine



@ 1,15 +1,16 @@


program save_natorb


implicit none


BEGIN_DOC


! Save natural MOs into the EZFIO


! Save natural MOs into the EZFIO.


!


! This program reads the wave function stored in the EZFIO folder,


! This program reads the wave function stored in the EZFIO directory,


! extracts the corresponding natural orbitals and setd them as the new


! MOs.


!


! extracts the corresponding natural orbitals and set them as the new MOs


!


! If this is a multistate calculation, the density matrix that produces the natural orbitals


!


! is obtained from a stateaveraged of the density matrices of each state with the corresponding state_average_weight (see the doc of state_average_weight).


! If this is a multistate calculation, the density matrix that produces


! the natural orbitals is obtained from an average of the density


! matrices of each state with the corresponding


! :option:`determinants state_average_weight`


END_DOC


read_wf = .True.


touch read_wf



@ 1,13 +1,16 @@


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.


! Program that computes the one body density on the MO basis


! for $\alpha$ and $\beta$ electrons from the wave function


! stored in the EZFIO directory, and then saves it into the


! :ref:`module_aux_quantities`.


!


! Then, the global variable data_one_e_dm_alpha_mo and data_one_e_dm_beta_mo will automatically read this density in a further calculation.


!


! This can be used to perform damping on the density in RSDFT calculation (see the density_for_dft module).


! Then, the global variable :option:`aux_quantities data_one_e_dm_alpha_mo`


! and :option:`aux_quantities data_one_e_dm_beta_mo` will automatically


! read this density in the next calculation. This can be used to perform


! damping on the density in RSDFT calculations (see


! :ref:`module_density_for_dft`).


END_DOC


read_wf = .True.


touch read_wf



Loading…
Reference in New Issue
Block a user