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fix bug in CI module

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This commit is contained in:
Pierre-Francois Loos 2023-07-23 10:40:39 +02:00
parent f5f34d9668
commit d91f343713
2 changed files with 6 additions and 4 deletions
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6
input/methods
View File

@ -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

4
src/QuAcK/QuAcK.f90
View File

@ -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