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Minor fix for the DFT+U case

This commit is contained in:
Iurii Timrov 2020-11-11 10:24:38 +01:00
parent 732e0d2953
commit 374d5b8f37
1 changed files with 11 additions and 6 deletions
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17
HP/src/hp_postproc.f90
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@ -65,12 +65,17 @@ SUBROUTINE hp_postproc
!
CALL start_clock('hp_postproc')
!
IF (lda_plus_u_kind==2 .AND. determine_num_pert_only) THEN
! DFT+U+V: determine indices of couples for Hubbard V, without computing U and V.
! This is useful when DFT+U+V is used for large supercells. So one can determine
! indices for a supercell and use V computed for a primitive cell.
determine_indices_only = .true.
WRITE( stdout, '(/5x,"Determination of the indices of inter-site couples ...",/)')
IF (determine_num_pert_only) THEN
IF (lda_plus_u_kind==2) THEN
! DFT+U+V: determine indices of couples for Hubbard V, without computing U and V.
! This is useful when DFT+U+V is used for large supercells. So one can determine
! indices for a supercell and use V computed for a primitive cell.
determine_indices_only = .true.
WRITE( stdout, '(/5x,"Determination of the indices of inter-site couples ...",/)')
ELSE
! DFT+U: exit from this routine
RETURN
ENDIF
ELSE
determine_indices_only = .false.
WRITE( stdout, '(/5x,"Post-processing calculation of Hubbard parameters ...",/)')