mirror of https://gitlab.com/QEF/q-e.git
A small fix for the dft index check
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@ -681,8 +681,7 @@ CONTAINS
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fkind = xc_f90_info_kind( xc_info )
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CALL xc_f90_func_end( xc_func )
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ENDIF
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!
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IF (icorr/=0 .AND. fkind==XC_EXCHANGE_CORRELATION) &
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IF (igcc/=0 .AND. fkind==XC_EXCHANGE_CORRELATION) &
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CALL errore( 'set_dft_from_name', 'An EXCHANGE+CORRELATION functional has &
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&been found together with a correlation one', 3 )
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!
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@ -693,6 +692,16 @@ CONTAINS
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IF (imeta/=0 .AND. (.NOT. is_libxc(5)) .AND. imetac/=0) &
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CALL errore( 'set_dft_from_name', 'Two conflicting metaGGA functionals &
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&have been found', 5 )
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!
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fkind = -100
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IF (is_libxc(5)) THEN
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CALL xc_f90_func_init( xc_func, xc_info, imeta, 1 )
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fkind = xc_f90_info_kind( xc_info )
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CALL xc_f90_func_end( xc_func )
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ENDIF
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IF (imetac/=0 .AND. fkind==XC_EXCHANGE_CORRELATION) &
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CALL errore( 'set_dft_from_name', 'An EXCHANGE+CORRELATION functional has &
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&been found together with a correlation one', 6 )
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#endif
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!
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ENDIF
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