Commit 4aca7f6c authored by Gregor Michalicek's avatar Gregor Michalicek

Switch underlying XC functional for HF calculations to X-alpha

(HF is broken at the moment)
parent 68d1cd0e
......@@ -19,13 +19,13 @@ MODULE m_types_xcpot_inbuild
LOGICAL,PARAMETER:: priv_LDA(20)=[&
.FALSE.,.TRUE.,.TRUE.,.TRUE.,.TRUE.,.TRUE.,.TRUE.,.TRUE.,&
.FALSE.,.FALSE.,.FALSE.,.FALSE.,.FALSE.,.FALSE.,&
.FALSE.,.FALSE.,.FALSE.,.FALSE.,.FALSE.,.FALSE.]
.FALSE.,.FALSE.,.FALSE.,.FALSE.,.FALSE.,.TRUE.]
LOGICAL,PARAMETER:: priv_gga(20)=[&
.TRUE.,.FALSE.,.FALSE.,.FALSE.,.FALSE.,.FALSE.,.FALSE.,.FALSE.,&
.TRUE.,.TRUE.,.TRUE.,.TRUE.,.TRUE.,.TRUE.,&
.TRUE.,.TRUE.,.TRUE.,.TRUE.,.FALSE.,.TRUE.]
.TRUE.,.TRUE.,.TRUE.,.TRUE.,.FALSE.,.FALSE.]
LOGICAL,PARAMETER:: priv_hybrid(20)=[&
.FALSE.,.FALSE.,.FALSE.,.FALSE.,.FALSE.,.FALSE.,.FALSE.,.FALSE.,&
......@@ -261,7 +261,7 @@ CONTAINS
ELSEIF (xcpot%is_name("hf")) THEN
! Hartree-Fock calculation: X-alpha potential is added to generate a rational local potential,
! later it is subtracted again
CALL juDFT_error('HF should now be treated as a GGA functional', calledby='xcpot_get_vxc')
! CALL juDFT_error('HF should now be treated as a GGA functional', calledby='xcpot_get_vxc')
CALL vxcxal(xcpot%data%krla,jspins, ngrid,ngrid,rh(:ngrid,:), vx(:ngrid,:),vxc(:ngrid,:))
! vxc=0
ELSEIF (xcpot%is_name("exx")) THEN
......@@ -339,9 +339,12 @@ CONTAINS
CALL excvwn(iofile,xcpot%data%krla,jspins, ngrid,ngrid,rh, exc)
ELSEIF (xcpot%is_name("pz")) THEN ! Perdew,Zunger correlation
CALL excpz(iofile,xcpot%data%krla,jspins, ngrid,ngrid,rh, exc)
ELSEIF (xcpot%is_name("hf") .OR. xcpot%is_name("exx")) THEN
CALL juDFT_error('HF should now be treated as a GGA functional', calledby='xcpot_get_exc')
exc=0
ELSEIF (xcpot%is_name("hf")) THEN
! CALL juDFT_error('HF should now be treated as a GGA functional', calledby='xcpot_get_exc')
! exc=0
CALL excxal(iofile,xcpot%data%krla,jspins, ngrid,ngrid,rh, exc)
ELSEIF (xcpot%is_name("exx")) THEN
CALL juDFT_error('EXX should now be treated as a GGA functional', calledby='xcpot_get_exc')
ELSE
CALL juDFT_error("Unkown LDA potential",calledby="type xcpot")
ENDIF
......
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