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A small fix for the dft index check

This commit is contained in:
fabrizio22 2019-06-26 17:57:18 +02:00
parent 686dd6cf6c
commit d7912f50cc
1 changed files with 11 additions and 2 deletions
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13
Modules/funct.f90
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@ -681,8 +681,7 @@ CONTAINS
fkind = xc_f90_info_kind( xc_info )
CALL xc_f90_func_end( xc_func )
ENDIF
!
IF (icorr/=0 .AND. fkind==XC_EXCHANGE_CORRELATION) &
IF (igcc/=0 .AND. fkind==XC_EXCHANGE_CORRELATION) &
CALL errore( 'set_dft_from_name', 'An EXCHANGE+CORRELATION functional has &
&been found together with a correlation one', 3 )
!
@ -693,6 +692,16 @@ CONTAINS
IF (imeta/=0 .AND. (.NOT. is_libxc(5)) .AND. imetac/=0) &
CALL errore( 'set_dft_from_name', 'Two conflicting metaGGA functionals &
&have been found', 5 )
!
fkind = -100
IF (is_libxc(5)) THEN
CALL xc_f90_func_init( xc_func, xc_info, imeta, 1 )
fkind = xc_f90_info_kind( xc_info )
CALL xc_f90_func_end( xc_func )
ENDIF
IF (imetac/=0 .AND. fkind==XC_EXCHANGE_CORRELATION) &
CALL errore( 'set_dft_from_name', 'An EXCHANGE+CORRELATION functional has &
&been found together with a correlation one', 6 )
#endif
!
ENDIF