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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-13 08:53:38 +01:00
qp2/src/dft_keywords/keywords.irp.f
Anthony Scemama 49e9488f62
Develop (#10)
* fixed laplacian of aos

* corrected the laplacians of aos

* added dft_one_e

* added new feature for new dft functionals

* changed the configure to add new functionals

* changed the configure

* added dft_one_e/README.rst

* added README.rst in new_functionals

* added source/programmers_guide/new_ks.rst

* Thesis Yann

* Added gmp installation in configure

* improved qp_e_conv_fci

* Doc

* Typos

* Added variance_max

* Fixed completion in qp_create

* modif TODO

* fixed DFT potential for n_states gt 1

* improved pot pbe

* trying to improve sr PBE

* fixed potential pbe

* fixed the vxc smashed for pbe sr and normal

* Comments in selection

* bug fixed by peter

* Fixed bug with zero beta electrons

* Update README.rst

* Update e_xc_new_func.irp.f

* Update links.rst

* Update quickstart.rst

* Update quickstart.rst

* updated cipsi

* Fixed energies of non-expected s2 (#9)

* Moved diag_algorithm in Davdison
2019-02-22 19:19:58 +01:00

34 lines
867 B
Fortran

BEGIN_PROVIDER [ character*(32), DFT_TYPE]
implicit none
BEGIN_DOC
! defines the type of DFT applied: LDA, GGA etc ...
END_DOC
logical :: is_lda
if(correlation_functional.eq."None")then
is_lda = (index(exchange_functional,"LDA") .ne. 0)
else if(exchange_functional.eq."None")then
is_lda = (index(correlation_functional,"LDA") .ne. 0)
else
is_lda = (index(correlation_functional,"LDA") .ne. 0) .and. (index(exchange_functional,"LDA") .ne. 0)
endif
if(is_lda)then
DFT_TYPE = "LDA"
else
DFT_TYPE = "GGA"
endif
END_PROVIDER
BEGIN_PROVIDER [ logical, same_xc_func ]
BEGIN_DOC
! true if the exchange and correlation functionals are the same
END_DOC
implicit none
if(trim(correlation_functional).eq.trim(exchange_functional))then
same_xc_func = .True.
else
same_xc_func = .False.
endif
END_PROVIDER