From 66a39e304b7c2e38e5f3ef3f6cb8d44f728a76a2 Mon Sep 17 00:00:00 2001 From: Gregor Michalicek Date: Thu, 20 Sep 2018 18:09:18 +0200 Subject: [PATCH] Treat HF as PBE for places in the code where the HF aspect is not adequate --- types/types_xcpot_inbuild.F90 | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/types/types_xcpot_inbuild.F90 b/types/types_xcpot_inbuild.F90 index d9ae207a..165f7c08 100644 --- a/types/types_xcpot_inbuild.F90 +++ b/types/types_xcpot_inbuild.F90 @@ -19,7 +19,7 @@ MODULE m_types_xcpot_inbuild LOGICAL,PARAMETER:: priv_gga(20)=[& .TRUE.,.FALSE.,.FALSE.,.FALSE.,.FALSE.,.FALSE.,.FALSE.,.FALSE.,& .TRUE.,.TRUE.,.TRUE.,.TRUE.,.TRUE.,.TRUE.,& - .TRUE.,.TRUE.,.TRUE.,.TRUE.,.FALSE.,.FALSE.] + .TRUE.,.TRUE.,.TRUE.,.TRUE.,.FALSE.,.TRUE.] LOGICAL,PARAMETER:: priv_hybrid(20)=[& .FALSE.,.FALSE.,.FALSE.,.FALSE.,.FALSE.,.FALSE.,.FALSE.,.FALSE.,& @@ -210,6 +210,7 @@ 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 vxcxal(xcpot%data%krla,jspins, ngrid,ngrid,rh(:ngrid,:), vx(:ngrid,:),vxc(:ngrid,:)) ! vxc=0 ELSEIF (xcpot%is_name("exx")) THEN @@ -295,6 +296,7 @@ CONTAINS 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 ELSE CALL juDFT_error("Unkown LDA potential",calledby="type xcpot") -- GitLab