2019-01-25 11:39:31 +01:00
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BEGIN_PROVIDER [ character*(32), DFT_TYPE]
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implicit none
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BEGIN_DOC
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! defines the type of DFT applied: LDA, GGA etc ...
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END_DOC
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logical :: is_lda
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if(correlation_functional.eq."None")then
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is_lda = (index(exchange_functional,"LDA") .ne. 0)
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else if(exchange_functional.eq."None")then
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is_lda = (index(correlation_functional,"LDA") .ne. 0)
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else
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is_lda = (index(correlation_functional,"LDA") .ne. 0) .and. (index(exchange_functional,"LDA") .ne. 0)
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endif
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if(is_lda)then
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DFT_TYPE = "LDA"
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else
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DFT_TYPE = "GGA"
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endif
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END_PROVIDER
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2019-02-22 19:19:58 +01:00
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BEGIN_PROVIDER [ logical, same_xc_func ]
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BEGIN_DOC
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! true if the exchange and correlation functionals are the same
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END_DOC
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implicit none
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if(trim(correlation_functional).eq.trim(exchange_functional))then
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same_xc_func = .True.
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else
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same_xc_func = .False.
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endif
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END_PROVIDER
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