Commit 66a39e30 authored by Gregor Michalicek's avatar Gregor Michalicek

Treat HF as PBE for places in the code where the HF aspect is not adequate

parent 20508365
...@@ -19,7 +19,7 @@ MODULE m_types_xcpot_inbuild ...@@ -19,7 +19,7 @@ MODULE m_types_xcpot_inbuild
LOGICAL,PARAMETER:: priv_gga(20)=[& LOGICAL,PARAMETER:: priv_gga(20)=[&
.TRUE.,.FALSE.,.FALSE.,.FALSE.,.FALSE.,.FALSE.,.FALSE.,.FALSE.,& .TRUE.,.FALSE.,.FALSE.,.FALSE.,.FALSE.,.FALSE.,.FALSE.,.FALSE.,&
.TRUE.,.TRUE.,.TRUE.,.TRUE.,.TRUE.,.TRUE.,& .TRUE.,.TRUE.,.TRUE.,.TRUE.,.TRUE.,.TRUE.,&
.TRUE.,.TRUE.,.TRUE.,.TRUE.,.FALSE.,.FALSE.] .TRUE.,.TRUE.,.TRUE.,.TRUE.,.FALSE.,.TRUE.]
LOGICAL,PARAMETER:: priv_hybrid(20)=[& LOGICAL,PARAMETER:: priv_hybrid(20)=[&
.FALSE.,.FALSE.,.FALSE.,.FALSE.,.FALSE.,.FALSE.,.FALSE.,.FALSE.,& .FALSE.,.FALSE.,.FALSE.,.FALSE.,.FALSE.,.FALSE.,.FALSE.,.FALSE.,&
...@@ -210,6 +210,7 @@ CONTAINS ...@@ -210,6 +210,7 @@ CONTAINS
ELSEIF (xcpot%is_name("hf")) THEN ELSEIF (xcpot%is_name("hf")) THEN
! Hartree-Fock calculation: X-alpha potential is added to generate a rational local potential, ! Hartree-Fock calculation: X-alpha potential is added to generate a rational local potential,
! later it is subtracted again ! later it is subtracted again
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,:)) CALL vxcxal(xcpot%data%krla,jspins, ngrid,ngrid,rh(:ngrid,:), vx(:ngrid,:),vxc(:ngrid,:))
! vxc=0 ! vxc=0
ELSEIF (xcpot%is_name("exx")) THEN ELSEIF (xcpot%is_name("exx")) THEN
...@@ -295,6 +296,7 @@ CONTAINS ...@@ -295,6 +296,7 @@ CONTAINS
ELSEIF (xcpot%is_name("pz")) THEN ! Perdew,Zunger correlation ELSEIF (xcpot%is_name("pz")) THEN ! Perdew,Zunger correlation
CALL excpz(iofile,xcpot%data%krla,jspins, ngrid,ngrid,rh, exc) CALL excpz(iofile,xcpot%data%krla,jspins, ngrid,ngrid,rh, exc)
ELSEIF (xcpot%is_name("hf") .OR. xcpot%is_name("exx")) THEN 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 exc=0
ELSE ELSE
CALL juDFT_error("Unkown LDA potential",calledby="type xcpot") CALL juDFT_error("Unkown LDA potential",calledby="type xcpot")
......
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