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20 lines
581 B
Fortran
20 lines
581 B
Fortran
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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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