mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-10-12 10:51:31 +02:00
20 lines
581 B
Fortran
20 lines
581 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
|