From 0196fc3a4ebc4d77778d806160cd7424512c8d2e Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Mon, 17 Jan 2022 15:12:45 +0100 Subject: [PATCH] fix bug in UHF --- input/methods | 4 ++-- src/HF/UHF.f90 | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/input/methods b/input/methods index d83b758..7f198bb 100644 --- a/input/methods +++ b/input/methods @@ -1,5 +1,5 @@ # RHF UHF KS MOM - T F F F + F T F F # MP2* MP3 MP2-F12 F F F # CCD pCCD DCD CCSD CCSD(T) @@ -13,7 +13,7 @@ # G0F2* evGF2* qsGF2* G0F3 evGF3 F F F F F # G0W0* evGW* qsGW* ufG0W0 ufGW - F F F T F + F F F F F # G0T0 evGT qsGT F F F # MCMP2 diff --git a/src/HF/UHF.f90 b/src/HF/UHF.f90 index 9443924..afa1fad 100644 --- a/src/HF/UHF.f90 +++ b/src/HF/UHF.f90 @@ -253,7 +253,7 @@ subroutine UHF(maxSCF,thresh,max_diis,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,nO ! Compute Vx for post-HF calculations do ispin=1,nspin - call exchange_potential(nBas,c(:,:,ispin),K(:,:,ispin),Vx(:,ispin)) + call mo_fock_exchange_potential(nBas,c(:,:,ispin),K(:,:,ispin),Vx(:,ispin)) end do end subroutine UHF