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qp2/src/dft_keywords/keywords.irp.f

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2019-01-25 11:39:31 +01:00
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