From d91f34371312acb1bd43d1078e81a53589736dea Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Sun, 23 Jul 2023 10:40:39 +0200 Subject: [PATCH] fix bug in CI module --- input/methods | 6 +++--- src/QuAcK/QuAcK.f90 | 4 +++- 2 files changed, 6 insertions(+), 4 deletions(-) diff --git a/input/methods b/input/methods index 2305a6a..6878a71 100644 --- a/input/methods +++ b/input/methods @@ -1,5 +1,5 @@ # RHF UHF RMOM UMOM KS - T F F F F + F F F F F # MP2* MP3 F F # CCD pCCD DCD CCSD CCSD(T) @@ -7,7 +7,7 @@ # drCCD rCCD crCCD lCCD F F F F # CIS* CIS(D) CID CISD FCI - F F F F F + T F F F F # phRPA* phRPAx* crRPA ppRPA F F F F # G0F2* evGF2* qsGF2* G0F3 evGF3 @@ -15,5 +15,5 @@ # G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW F F F F F F # G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh - F F F F T F + F F F F F F # * unrestricted version available diff --git a/src/QuAcK/QuAcK.f90 b/src/QuAcK/QuAcK.f90 index e78db43..146ae4f 100644 --- a/src/QuAcK/QuAcK.f90 +++ b/src/QuAcK/QuAcK.f90 @@ -402,7 +402,9 @@ program QuAcK if(doCI) then call cpu_time(start_CI) - call CI(singlet,triplet,nBas,nC,nO,nV,nR,ERI_MO,F_MO,EHF) + call CI(doCIS,doCIS_D,doCID,doCISD,doFCI,unrestricted,singlet,triplet,spin_conserved,spin_flip, & + nBas,nC,nO,nV,nR,nS,ERI_MO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_MO,dipole_int_aa,dipole_int_bb, & + epsHF,EHF,cHF,S,F_MO) call cpu_time(end_CI) t_CI = end_CI - start_CI