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This commit is contained in:
Pierre-Francois Loos 2019-03-19 23:02:22 +01:00
parent 3ee4b0855a
commit a34e444fa0
2 changed files with 37 additions and 6 deletions
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10
src/QuAcK/QuAcK.f90
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@ -265,9 +265,13 @@ program QuAcK
if(doMP2F12) then if(doMP2F12) then
call cpu_time(start_MP2F12) call cpu_time(start_MP2F12)
! Memory allocation for one- and two-electron integrals ! Memory allocation for one- and two-electron integrals
allocate(F12(nBas,nBas,nBas,nBas),Yuk(nBas,nBas,nBas,nBas),FC(nBas,nBas,nBas,nBas,nBas,nBas)) allocate(F12(nBas,nBas,nBas,nBas),Yuk(nBas,nBas,nBas,nBas),FC(nBas,nBas,nBas,nBas,nBas,nBas))
! Read integrals ! Read integrals
call read_F12_integrals(nBas,S,ERI_AO_basis,F12,Yuk,FC) call read_F12_integrals(nBas,S,ERI_AO_basis,F12,Yuk,FC)
call MP2F12(nBas,nC,nO,nV,ERI_AO_basis,F12,Yuk,FC,ERHF,eHF,cHF) call MP2F12(nBas,nC,nO,nV,ERI_AO_basis,F12,Yuk,FC,ERHF,eHF,cHF)
call cpu_time(end_MP2F12) call cpu_time(end_MP2F12)
@ -366,7 +370,6 @@ program QuAcK
if(doGF2) then if(doGF2) then
call cpu_time(start_GF2) call cpu_time(start_GF2)
! call GF2(maxSCF_GF,thresh_GF,n_diis_GF,nBas,nC,nO,nV,nR,ERI_MO_basis,eHF)
call GF2_diag(maxSCF_GF,thresh_GF,n_diis_GF,nBas,nC,nO,nV,nR,ERI_MO_basis,eHF) call GF2_diag(maxSCF_GF,thresh_GF,n_diis_GF,nBas,nC,nO,nV,nR,ERI_MO_basis,eHF)
call cpu_time(end_GF2) call cpu_time(end_GF2)
@ -506,11 +509,6 @@ program QuAcK
nMC,nEq,nWalk,dt,nPrint, & nMC,nEq,nWalk,dt,nPrint, &
nShell,CenterShell,TotAngMomShell,KShell,DShell,ExpShell, & nShell,CenterShell,TotAngMomShell,KShell,DShell,ExpShell, &
Norm,EcMCMP2,Err_EcMCMP2,Var_EcMCMP2) Norm,EcMCMP2,Err_EcMCMP2,Var_EcMCMP2)
! call MCMP2(.false.,doDrift,nBas,nEl,nC,nO,nV,cHF,eHF,EcMP2, &
! nMC,nEq,nWalk,dt,nPrint, &
! nShell,CenterShell,TotAngMomShell,KShell,DShell,ExpShell, &
! TrialType,Norm,cTrial,gradient,hessian, &
! EcMCMP2,Err_EcMCMP2,Var_EcMCMP2)
call cpu_time(end_MCMP2) call cpu_time(end_MCMP2)
t_MCMP2 = end_MCMP2 - start_MCMP2 t_MCMP2 = end_MCMP2 - start_MCMP2

33
src/QuAcK/phys_to_chem_ERI.f90 Normal file
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@ -0,0 +1,33 @@
subroutine phys_to_chem_ERI(nBas,ERI)
! Antisymmetrize ERIs
implicit none
! Input variables
integer,intent(in) :: nBas
double precision,intent(inout):: ERI(nBas,nBas,nBas,nBas)
! Local variables
integer :: p,q,r,s
double precision,allocatable :: cERI(:,:,:,:)
allocate(cERI(nBas,nBas,nBas,nBas))
do p=1,nBas
do q=1,nBas
do r=1,nBas
do s=1,nBas
cERI(p,q,r,s) = ERI(p,r,q,s)
enddo
enddo
enddo
enddo
ERI(:,:,:,:) = cERI(:,:,:,:)
end subroutine phys_to_chem_ERI