mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-08 14:33:38 +01:00
49e9488f62
* 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
34 lines
867 B
Fortran
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
|