From a34e444fa0c31fca14e3cc7b14130c610b4bc303 Mon Sep 17 00:00:00 2001
From: Pierre-Francois Loos <pierrefrancois.loos@gmail.com>
Date: Tue, 19 Mar 2019 23:02:22 +0100
Subject: [PATCH] EOM-CC under way

---
 src/QuAcK/QuAcK.f90            | 10 ++++------
 src/QuAcK/phys_to_chem_ERI.f90 | 33 +++++++++++++++++++++++++++++++++
 2 files changed, 37 insertions(+), 6 deletions(-)
 create mode 100644 src/QuAcK/phys_to_chem_ERI.f90

diff --git a/src/QuAcK/QuAcK.f90 b/src/QuAcK/QuAcK.f90
index 90c5db8..52c2503 100644
--- a/src/QuAcK/QuAcK.f90
+++ b/src/QuAcK/QuAcK.f90
@@ -265,9 +265,13 @@ program QuAcK
   if(doMP2F12) then
 
     call cpu_time(start_MP2F12)
+
 !   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))
+
 !   Read integrals
+
     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 cpu_time(end_MP2F12)
@@ -366,7 +370,6 @@ program QuAcK
   if(doGF2) then
 
     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 cpu_time(end_GF2)
 
@@ -506,11 +509,6 @@ program QuAcK
                nMC,nEq,nWalk,dt,nPrint,                                  &
                nShell,CenterShell,TotAngMomShell,KShell,DShell,ExpShell, &
                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)
 
     t_MCMP2 = end_MCMP2 - start_MCMP2
diff --git a/src/QuAcK/phys_to_chem_ERI.f90 b/src/QuAcK/phys_to_chem_ERI.f90
new file mode 100644
index 0000000..21b4c6f
--- /dev/null
+++ b/src/QuAcK/phys_to_chem_ERI.f90
@@ -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