rename AOtoMO and MOtoAO

src/AOtoMO/AOtoMO.f90

@@ -1,4 +1,4 @@
-subroutine AOtoMO_transform(nBas,c,A,B)
+subroutine AOtoMO(nBas,C,A,B)
 
 ! Perform AO to MO transformation of a matrix A for given coefficients c
 
@@ -7,13 +7,20 @@ subroutine AOtoMO_transform(nBas,c,A,B)
 ! Input variables
 
   integer,intent(in)            :: nBas
-  double precision,intent(in)   :: c(nBas,nBas)
+  double precision,intent(in)   :: C(nBas,nBas)
   double precision,intent(in)   :: A(nBas,nBas)
 
+! Local variables
+
+  double precision,allocatable  :: AC(:,:)
+
 ! Output variables
 
   double precision,intent(out)  :: B(nBas,nBas)
 
-  B = matmul(transpose(c),matmul(A,c))
+  allocate(AC(nBas,nBas))
+
+  AC = matmul(A,C)
+  B  = matmul(transpose(C),AC)
 
 end subroutine 

src/AOtoMO/AOtoMO_ERI.f90

@@ -1,4 +1,4 @@
-subroutine AOtoMO_integral_transform(bra1,bra2,ket1,ket2,nBas,c,ERI_AO,ERI_MO)
+subroutine AOtoMO_ERI(bra1,bra2,ket1,ket2,nBas,c,ERI_AO,ERI_MO)
 
 ! AO to MO transformation of two-electron integrals via the semi-direct O(N^5) algorithm
 ! bra and ket are the spin of (bra1 bra2|ket1 ket2) = <bra1 ket1|bra2 ket2>

src/AOtoMO/AOtoMO_ERI_GHF.f90

@@ -1,4 +1,4 @@
-subroutine AOtoMO_integral_transform_GHF(nBas,nBas2,c1,c2,c3,c4,ERI_AO_basis,ERI_MO_basis)
+subroutine AOtoMO_ERI_GHF(nBas,nBas2,c1,c2,c3,c4,ERI_AO_basis,ERI_MO_basis)
 
 ! AO to MO transformation of two-electron integrals via the semi-direct O(N^5) algorithm
 ! bra and ket are the spin of (bra1 bra2|ket1 ket2)

src/AOtoMO/AOtoMO_GHF.f90

@@ -1,4 +1,4 @@
-subroutine AOtoMO_transform_GHF(nBas,nBas2,Ca,Cb,A,B)
+subroutine AOtoMO_GHF(nBas,nBas2,Ca,Cb,A,B)
 
 ! Perform AO to MO transformation of a matrix A for given coefficients c
 
@@ -12,11 +12,20 @@ subroutine AOtoMO_transform_GHF(nBas,nBas2,Ca,Cb,A,B)
   double precision,intent(in)   :: Cb(nBas,nBas2)
   double precision,intent(in)   :: A(nBas,nBas)
 
+! Local variables
+
+  double precision,allocatable  :: AC(:,:)
+
 ! Output variables
 
   double precision,intent(out)  :: B(nBas2,nBas2)
 
-  B = matmul(transpose(Ca),matmul(A,Ca)) &
+  allocate(AC(nBas,nBas2))
-    + matmul(transpose(Cb),matmul(A,Cb))
+
+  AC = matmul(A,Ca)
+  B  = matmul(transpose(Ca),AC)
+
+  AC = matmul(A,Cb)
+  B  = B + matmul(transpose(Cb),AC)
 
 end subroutine 

src/AOtoMO/MOtoAO.f90

@@ -1,4 +1,4 @@
-subroutine MOtoAO_transform(nBas,S,c,B,A)
+subroutine MOtoAO(nBas,S,C,B,A)
 
 ! Perform MO to AO transformation of a matrix A for a given metric S
 ! and coefficients c
@@ -9,12 +9,12 @@ subroutine MOtoAO_transform(nBas,S,c,B,A)
 
   integer,intent(in)            :: nBas
   double precision,intent(in)   :: S(nBas,nBas)
-  double precision,intent(in)   :: c(nBas,nBas)
+  double precision,intent(in)   :: C(nBas,nBas)
   double precision,intent(in)   :: B(nBas,nBas)
 
 ! Local variables
 
-  double precision,allocatable  :: Sc(:,:)
+  double precision,allocatable  :: SC(:,:),BSC(:,:)
 
 ! Output variables
 
@@ -22,9 +22,10 @@ subroutine MOtoAO_transform(nBas,S,c,B,A)
 
 ! Memory allocation
 
-  allocate(Sc(nBas,nBas))
+  allocate(SC(nBas,nBas),BSC(nBas,nBas))
 
-  Sc = matmul(S,c)
+  SC  = matmul(S,C)
-  A = matmul(Sc,matmul(B,transpose(Sc)))
+  BSC = matmul(B,transpose(SC))
+  A   = matmul(SC,BSC)
 
 end subroutine 

src/AOtoMO/MOtoAO_GHF.f90

@@ -1,4 +1,4 @@
-subroutine MOtoAO_transform_GHF(nBas2,nBas,S,Ca,Cb,B,A)
+subroutine MOtoAO_GHF(nBas2,nBas,S,Ca,Cb,B,A)
 
 ! Perform MO to AO transformation of a matrix A for a given metric S
 ! and coefficients c
@@ -16,7 +16,8 @@ subroutine MOtoAO_transform_GHF(nBas2,nBas,S,Ca,Cb,B,A)
 
 ! Local variables
 
-  double precision,allocatable  :: Sc(:,:)
+  double precision,allocatable  :: SC(:,:)
+  double precision,allocatable  :: BSC(:,:)
 
 ! Output variables
 
@@ -24,12 +25,14 @@ subroutine MOtoAO_transform_GHF(nBas2,nBas,S,Ca,Cb,B,A)
 
 ! Memory allocation
 
-  allocate(Sc(nBas,nBas2))
+  allocate(SC(nBas,nBas2),BSC(nBas2,nBas))
 
-  Sc = matmul(S,Ca)
+  SC  = matmul(S,Ca)
-  A = matmul(Sc,matmul(B,transpose(Sc)))
+  BSC = matmul(B,transpose(SC))
+  A   = matmul(SC,BSC)
 
-  Sc = matmul(S,Cb)
+  SC  = matmul(S,Cb)
-  A = A + matmul(Sc,matmul(B,transpose(Sc)))
+  BSC = matmul(B,transpose(SC))
+  A   = A + matmul(SC,BSc)
 
 end subroutine 

src/GF/qsGF2.f90

@@ -140,7 +140,7 @@ subroutine qsGF2(maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,tr
 
     ! AO to MO transformation of two-electron integrals
 
-    call AOtoMO_integral_transform(1,1,1,1,nBas,c,ERI_AO,ERI_MO)
+    call AOtoMO_ERI(1,1,1,1,nBas,c,ERI_AO,ERI_MO)
 
     ! Compute self-energy and renormalization factor
 
@@ -158,7 +158,7 @@ subroutine qsGF2(maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,tr
    
     SigC = 0.5d0*(SigC + transpose(SigC))
 
-    call MOtoAO_transform(nBas,S,c,SigC,SigCp)
+    call MOtoAO(nBas,S,c,SigC,SigCp)
  
     ! Solve the quasi-particle equation
 

src/GF/qsUGF2.f90

@@ -163,15 +163,15 @@ subroutine qsUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,spin_conserved,spin_f
 
     ! 4-index transform for (aa|aa) block
 
-    call AOtoMO_integral_transform(1,1,1,1,nBas,c,ERI_AO,ERI_aaaa)
+    call AOtoMO_ERI(1,1,1,1,nBas,c,ERI_AO,ERI_aaaa)
 
     ! 4-index transform for (aa|bb) block
 
-    call AOtoMO_integral_transform(1,1,2,2,nBas,c,ERI_AO,ERI_aabb)
+    call AOtoMO_ERI(1,1,2,2,nBas,c,ERI_AO,ERI_aabb)
 
     ! 4-index transform for (bb|bb) block
 
-    call AOtoMO_integral_transform(2,2,2,2,nBas,c,ERI_AO,ERI_bbbb)
+    call AOtoMO_ERI(2,2,2,2,nBas,c,ERI_AO,ERI_bbbb)
 
     !------------------------------------------------!
     ! Compute self-energy and renormalization factor !
@@ -194,7 +194,7 @@ subroutine qsUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,spin_conserved,spin_f
     end do
 
     do is=1,nspin
-      call MOtoAO_transform(nBas,S,c(:,:,is),SigC(:,:,is),SigCp(:,:,is))
+      call MOtoAO(nBas,S,c(:,:,is),SigC(:,:,is),SigCp(:,:,is))
     end do
  
     ! Solve the quasi-particle equation

src/GT/qsGTeh.f90

@@ -167,7 +167,7 @@ subroutine qsGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,d
 
     ! AO to MO transformation of two-electron integrals
 
-    call AOtoMO_integral_transform(1,1,1,1,nBas,c,ERI_AO,ERI_MO)
+    call AOtoMO_ERI(1,1,1,1,nBas,c,ERI_AO,ERI_MO)
 
     ! Compute linear response
 
@@ -190,7 +190,7 @@ subroutine qsGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,d
    
     Sig = 0.5d0*(Sig + transpose(Sig))
 
-    call MOtoAO_transform(nBas,S,c,Sig,Sigp)
+    call MOtoAO(nBas,S,c,Sig,Sigp)
  
     ! Solve the quasi-particle equation
 

src/GT/qsGTpp.f90

@@ -181,7 +181,7 @@ subroutine qsGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,T
 
     ! AO to MO transformation of two-electron integrals
 
-    call AOtoMO_integral_transform(1,1,1,1,nBas,c,ERI_AO,ERI_MO)
+    call AOtoMO_ERI(1,1,1,1,nBas,c,ERI_AO,ERI_MO)
 
     ! Compute linear response
 
@@ -234,7 +234,7 @@ subroutine qsGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,T
    
     Sig = 0.5d0*(Sig + transpose(Sig))
 
-    call MOtoAO_transform(nBas,S,c,Sig,Sigp)
+    call MOtoAO(nBas,S,c,Sig,Sigp)
  
     ! Solve the quasi-particle equation
 

src/GT/qsUGTpp.f90

@@ -187,15 +187,15 @@ subroutine qsUGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE, &
 
      ! 4-index transform for (aa|aa) block
 
-    call AOtoMO_integral_transform(1,1,1,1,nBas,c,ERI_AO,ERI_aaaa)
+    call AOtoMO_ERI(1,1,1,1,nBas,c,ERI_AO,ERI_aaaa)
 
     ! 4-index transform for (aa|bb) block
 
-    call AOtoMO_integral_transform(1,1,2,2,nBas,c,ERI_AO,ERI_aabb)
+    call AOtoMO_ERI(1,1,2,2,nBas,c,ERI_AO,ERI_aabb)
 
     ! 4-index transform for (bb|bb) block
 
-    call AOtoMO_integral_transform(2,2,2,2,nBas,c,ERI_AO,ERI_bbbb) 
+    call AOtoMO_ERI(2,2,2,2,nBas,c,ERI_AO,ERI_bbbb) 
 
 !----------------------------------------------
 ! alpha-beta block
@@ -277,7 +277,7 @@ subroutine qsUGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE, &
     end do
 
     do ispin=1,nspin
-      call MOtoAO_transform(nBas,S,c(:,:,ispin),SigT(:,:,ispin),SigTp(:,:,ispin))
+      call MOtoAO(nBas,S,c(:,:,ispin),SigT(:,:,ispin),SigTp(:,:,ispin))
     end do
 
 ! Solve the quasi-particle equation

src/GW/SRG_qsGW.f90

@@ -171,10 +171,10 @@ subroutine SRG_qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE
     call wall_time(tao1)
     
     do ixyz=1,ncart             
-      call AOtoMO_transform(nBas,cHF,dipole_int_AO(:,:,ixyz),dipole_int_MO(:,:,ixyz))
+      call AOtoMO(nBas,cHF,dipole_int_AO(:,:,ixyz),dipole_int_MO(:,:,ixyz))
     end do  
 
-    call AOtoMO_integral_transform(1,1,1,1,nBas,c,ERI_AO,ERI_MO)
+    call AOtoMO_ERI(1,1,1,1,nBas,c,ERI_AO,ERI_MO)
 
     call wall_time(tao2)
 
@@ -214,7 +214,7 @@ subroutine SRG_qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE
     ! Make correlation self-energy Hermitian and transform it back to AO basis
 
     call wall_time(tmo1)
-    call MOtoAO_transform(nBas,S,c,SigC,SigCp)
+    call MOtoAO(nBas,S,c,SigC,SigCp)
     call wall_time(tmo2)
     tmo = tmo + tmo2 - tmo1
    ! Solve the quasi-particle equation
@@ -241,7 +241,7 @@ subroutine SRG_qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE
     call diagonalize_matrix(nBas,cp,eGW)
     c = matmul(X,cp)
 
-    call AOtoMO_transform(nBas,c,SigCp,SigC)
+    call AOtoMO(nBas,c,SigCp,SigC)
 
     ! Compute new density matrix in the AO basis
 

src/GW/qsGGW.f90

@@ -232,19 +232,19 @@ subroutine qsGGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
     Cb(:,:) = C(nBas+1:nBas2,1:nBas2)
 
     do ixyz=1,ncart
-        call AOtoMO_transform_GHF(nBas,nBas2,Ca,Cb,dipole_int_AO(:,:,ixyz),dipole_int_MO(:,:,ixyz))
+        call AOtoMO_GHF(nBas,nBas2,Ca,Cb,dipole_int_AO(:,:,ixyz),dipole_int_MO(:,:,ixyz))
     end do
 
-    call AOtoMO_integral_transform_GHF(nBas,nBas2,Ca,Ca,Ca,Ca,ERI_AO,ERI_tmp)
+    call AOtoMO_ERI_GHF(nBas,nBas2,Ca,Ca,Ca,Ca,ERI_AO,ERI_tmp)
     ERI_MO(:,:,:,:) = ERI_tmp(:,:,:,:)
 
-    call AOtoMO_integral_transform_GHF(nBas,nBas2,Ca,Cb,Ca,Cb,ERI_AO,ERI_tmp)
+    call AOtoMO_ERI_GHF(nBas,nBas2,Ca,Cb,Ca,Cb,ERI_AO,ERI_tmp)
     ERI_MO(:,:,:,:) = ERI_MO(:,:,:,:) + ERI_tmp(:,:,:,:)
 
-    call AOtoMO_integral_transform_GHF(nBas,nBas2,Cb,Ca,Cb,Ca,ERI_AO,ERI_tmp)
+    call AOtoMO_ERI_GHF(nBas,nBas2,Cb,Ca,Cb,Ca,ERI_AO,ERI_tmp)
     ERI_MO(:,:,:,:) = ERI_MO(:,:,:,:) + ERI_tmp(:,:,:,:)
 
-    call AOtoMO_integral_transform_GHF(nBas,nBas2,Cb,Cb,Cb,Cb,ERI_AO,ERI_tmp)
+    call AOtoMO_ERI_GHF(nBas,nBas2,Cb,Cb,Cb,Cb,ERI_AO,ERI_tmp)
     ERI_MO(:,:,:,:) = ERI_MO(:,:,:,:) + ERI_tmp(:,:,:,:)
 
     deallocate(ERI_tmp)
@@ -269,7 +269,7 @@ subroutine qsGGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
    
     SigC = 0.5d0*(SigC + transpose(SigC))
 
-    call MOtoAO_transform_GHF(nBas2,nBas,S,Ca,Cb,SigC,SigCp)
+    call MOtoAO_GHF(nBas2,nBas,S,Ca,Cb,SigC,SigCp)
 
 !   ... and add self-energy 
 
@@ -301,7 +301,7 @@ subroutine qsGGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
 
     C(:,:) = matmul(X,Cp)
 
-    call AOtoMO_transform_GHF(nBas,nBas2,Ca,Cb,SigCp,SigC)
+    call AOtoMO_GHF(nBas,nBas2,Ca,Cb,SigCp,SigC)
 
 !   Form super density matrix
 

src/GW/qsRGW.f90

@@ -167,10 +167,10 @@ subroutine qsRGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
     ! AO to MO transformation of two-electron integrals
 
     do ixyz=1,ncart
-      call AOtoMO_transform(nBas,c,dipole_int_AO(:,:,ixyz),dipole_int_MO(:,:,ixyz))
+      call AOtoMO(nBas,c,dipole_int_AO(:,:,ixyz),dipole_int_MO(:,:,ixyz))
     end do
 
-    call AOtoMO_integral_transform(1,1,1,1,nBas,c,ERI_AO,ERI_MO)
+    call AOtoMO_ERI(1,1,1,1,nBas,c,ERI_AO,ERI_MO)
 
     ! Compute linear response
 
@@ -192,7 +192,7 @@ subroutine qsRGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
    
     SigC = 0.5d0*(SigC + transpose(SigC))
 
-    call MOtoAO_transform(nBas,S,c,SigC,SigCp)
+    call MOtoAO(nBas,S,c,SigC,SigCp)
  
     ! Solve the quasi-particle equation
 
@@ -217,7 +217,7 @@ subroutine qsRGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
     cp(:,:) = Fp(:,:)
     call diagonalize_matrix(nBas,cp,eGW)
     c = matmul(X,cp)
-    call AOtoMO_transform(nBas,c,SigCp,SigC)
+    call AOtoMO(nBas,c,SigCp,SigC)
 
     ! Compute new density matrix in the AO basis
 

src/GW/qsUGW.f90

@@ -183,21 +183,21 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
     !--------------------------------------------------
  
     do ixyz=1,ncart
-        call AOtoMO_transform(nBas,c(:,:,1),dipole_int_AO(:,:,ixyz),dipole_int_aa(:,:,ixyz))
+        call AOtoMO(nBas,c(:,:,1),dipole_int_AO(:,:,ixyz),dipole_int_aa(:,:,ixyz))
-        call AOtoMO_transform(nBas,c(:,:,2),dipole_int_AO(:,:,ixyz),dipole_int_bb(:,:,ixyz))
+        call AOtoMO(nBas,c(:,:,2),dipole_int_AO(:,:,ixyz),dipole_int_bb(:,:,ixyz))
     end do
 
     ! 4-index transform for (aa|aa) block
 
-    call AOtoMO_integral_transform(1,1,1,1,nBas,c,ERI_AO,ERI_aaaa)
+    call AOtoMO_ERI(1,1,1,1,nBas,c,ERI_AO,ERI_aaaa)
 
     ! 4-index transform for (aa|bb) block
 
-    call AOtoMO_integral_transform(1,1,2,2,nBas,c,ERI_AO,ERI_aabb)
+    call AOtoMO_ERI(1,1,2,2,nBas,c,ERI_AO,ERI_aabb)
 
     ! 4-index transform for (bb|bb) block
 
-    call AOtoMO_integral_transform(2,2,2,2,nBas,c,ERI_AO,ERI_bbbb)
+    call AOtoMO_ERI(2,2,2,2,nBas,c,ERI_AO,ERI_bbbb)
 
     ! Compute linear response
 
@@ -231,7 +231,7 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
     end do
 
     do is=1,nspin
-      call MOtoAO_transform(nBas,S,c(:,:,is),SigC(:,:,is),SigCp(:,:,is))
+      call MOtoAO(nBas,S,c(:,:,is),SigC(:,:,is),SigCp(:,:,is))
     end do
  
     ! Solve the quasi-particle equation
@@ -282,7 +282,7 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
     ! Back-transform self-energy
 
     do is=1,nspin
-      call AOtoMO_transform(nBas,c(:,:,is),SigCp(:,:,is),SigC(:,:,is))
+      call AOtoMO(nBas,c(:,:,is),SigCp(:,:,is),SigC(:,:,is))
     end do
 
     ! Compute density matrix 

src/HF/GHF_search.f90

@@ -122,16 +122,16 @@ subroutine GHF_search(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNu
 
     ! 4-index transform 
  
-    call AOtoMO_integral_transform_GHF(nBas,nBas2,Ca,Ca,Ca,Ca,ERI_AO,ERI_tmp)
+    call AOtoMO_ERI_GHF(nBas,nBas2,Ca,Ca,Ca,Ca,ERI_AO,ERI_tmp)
     ERI_MO(:,:,:,:) = ERI_tmp(:,:,:,:)
  
-    call AOtoMO_integral_transform_GHF(nBas,nBas2,Ca,Cb,Ca,Cb,ERI_AO,ERI_tmp)
+    call AOtoMO_ERI_GHF(nBas,nBas2,Ca,Cb,Ca,Cb,ERI_AO,ERI_tmp)
     ERI_MO(:,:,:,:) = ERI_MO(:,:,:,:) + ERI_tmp(:,:,:,:)
  
-    call AOtoMO_integral_transform_GHF(nBas,nBas2,Cb,Ca,Cb,Ca,ERI_AO,ERI_tmp)
+    call AOtoMO_ERI_GHF(nBas,nBas2,Cb,Ca,Cb,Ca,ERI_AO,ERI_tmp)
     ERI_MO(:,:,:,:) = ERI_MO(:,:,:,:) + ERI_tmp(:,:,:,:)
  
-    call AOtoMO_integral_transform_GHF(nBas,nBas2,Cb,Cb,Cb,Cb,ERI_AO,ERI_tmp)
+    call AOtoMO_ERI_GHF(nBas,nBas2,Cb,Cb,Cb,Cb,ERI_AO,ERI_tmp)
     ERI_MO(:,:,:,:) = ERI_MO(:,:,:,:) + ERI_tmp(:,:,:,:)
 
     deallocate(Ca,Cb,ERI_tmp)

src/HF/RHF_search.f90

@@ -107,7 +107,7 @@ subroutine RHF_search(maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rN
     write(*,*)
     write(*,*) 'AO to MO transformation... Please be patient'
     write(*,*)
-    call AOtoMO_integral_transform(1,1,1,1,nBas,c,ERI_AO,ERI_MO)
+    call AOtoMO_ERI(1,1,1,1,nBas,c,ERI_AO,ERI_MO)
     call wall_time(end_AOtoMO)
  
     t_AOtoMO = end_AOtoMO - start_AOtoMO

src/HF/ROHF_fock_matrix.f90

@@ -1,4 +1,4 @@
-subroutine ROHF_fock_matrix(nBas,nOa,nOb,S,c,Fa,Fb,F)
+subroutine ROHF_fock_matrix(nBas,nOa,nOb,S,c,FaAO,FbAO,FAO)
 
 ! Construct the ROHF Fock matrix in the AO basis
 ! For open shells, the ROHF Fock matrix in the MO basis reads
@@ -23,8 +23,8 @@ subroutine ROHF_fock_matrix(nBas,nOa,nOb,S,c,Fa,Fb,F)
 
   double precision,intent(in)   :: S(nBas,nBas)
   double precision,intent(in)   :: c(nBas,nBas)
-  double precision,intent(inout):: Fa(nBas,nBas)
+  double precision,intent(inout):: FaAO(nBas,nBas)
-  double precision,intent(inout):: Fb(nBas,nBas)
+  double precision,intent(inout):: FbAO(nBas,nBas)
 
 ! Local variables
 
@@ -36,9 +36,17 @@ subroutine ROHF_fock_matrix(nBas,nOa,nOb,S,c,Fa,Fb,F)
   integer                       :: nO
   integer                       :: nV
 
+  double precision,allocatable  :: F(:,:)
+  double precision,allocatable  :: Fa(:,:)
+  double precision,allocatable  :: Fb(:,:)
+
 ! Output variables
 
-  double precision,intent(out)  :: F(nBas,nBas)
+  double precision,intent(out)  :: FAO(nBas,nBas)
+
+! Memory allocation
+
+  allocate(F(nBas,nBas),Fa(nBas,nBas),Fb(nBas,nBas))
 
 ! Roothan canonicalization parameters
 
@@ -59,8 +67,8 @@ subroutine ROHF_fock_matrix(nBas,nOa,nOb,S,c,Fa,Fb,F)
 
 ! Block-by-block Fock matrix 
 
-  Fa = matmul(transpose(c),matmul(Fa,c))
+  call AOtoMO(nBas,c,FaAO,Fa)
-  Fb = matmul(transpose(c),matmul(Fb,c))
+  call AOtoMO(nBas,c,FbAO,Fb)
 
   F(1:nC,      1:nC      ) =    aC*Fa(1:nC,      1:nC      ) +    bC*Fb(1:nC,      1:nC      )
   F(1:nC,   nC+1:nC+nO   ) =                                         Fb(1:nC,   nC+1:nC+nO   )
@@ -74,8 +82,8 @@ subroutine ROHF_fock_matrix(nBas,nOa,nOb,S,c,Fa,Fb,F)
   F(nO+nC+1:nC+nO+nV,   nC+1:nC+nO   ) =       Fa(nO+nC+1:nC+nO+nV,   nC+1:nC+nO   )
   F(nO+nC+1:nC+nO+nV,nO+nC+1:nC+nO+nV) =    aV*Fa(nO+nC+1:nC+nO+nV,nO+nC+1:nC+nO+nV) +    bV*Fb(nO+nC+1:nC+nO+nV,nO+nC+1:nC+nO+nV)
 
-  call MOtoAO_transform(nBas,S,c,F,F) 
+  call MOtoAO(nBas,S,c,F,FAO) 
-  call MOtoAO_transform(nBas,S,c,Fa,Fa)
+  call MOtoAO(nBas,S,c,Fa,FaAO)
-  call MOtoAO_transform(nBas,S,c,Fb,Fb)
+  call MOtoAO(nBas,S,c,Fb,FbAO)
 
 end subroutine

src/HF/UHF_search.f90

@@ -120,13 +120,13 @@ subroutine UHF_search(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNu
     write(*,*)
 
     ! 4-index transform for (aa|aa) block
-    call AOtoMO_integral_transform(1,1,1,1,nBas,c,ERI_AO,ERI_aaaa)
+    call AOtoMO_ERI(1,1,1,1,nBas,c,ERI_AO,ERI_aaaa)
  
     ! 4-index transform for (aa|bb) block
-    call AOtoMO_integral_transform(1,1,2,2,nBas,c,ERI_AO,ERI_aabb)
+    call AOtoMO_ERI(1,1,2,2,nBas,c,ERI_AO,ERI_aabb)
  
     ! 4-index transform for (bb|bb) block
-    call AOtoMO_integral_transform(2,2,2,2,nBas,c,ERI_AO,ERI_bbbb)
+    call AOtoMO_ERI(2,2,2,2,nBas,c,ERI_AO,ERI_bbbb)
 
     call wall_time(end_AOtoMO)
  

src/QuAcK/GQuAcK.f90

@@ -129,21 +129,21 @@ subroutine GQuAcK(doGHF,dostab,dosearch,doMP2,doMP3,dophRPA,dophRPAx,doppRPA,
   ! Transform dipole-related integrals
 
   do ixyz=1,ncart
-      call AOtoMO_transform_GHF(nBas,nBas2,Ca,Cb,dipole_int_AO(:,:,ixyz),dipole_int_MO(:,:,ixyz))
+      call AOtoMO_GHF(nBas,nBas2,Ca,Cb,dipole_int_AO(:,:,ixyz),dipole_int_MO(:,:,ixyz))
   end do 
   
   ! 4-index transform 
 
-  call AOtoMO_integral_transform_GHF(nBas,nBas2,Ca,Ca,Ca,Ca,ERI_AO,ERI_tmp)
+  call AOtoMO_ERI_GHF(nBas,nBas2,Ca,Ca,Ca,Ca,ERI_AO,ERI_tmp)
   ERI_MO(:,:,:,:) = ERI_tmp(:,:,:,:)
 
-  call AOtoMO_integral_transform_GHF(nBas,nBas2,Ca,Cb,Ca,Cb,ERI_AO,ERI_tmp)
+  call AOtoMO_ERI_GHF(nBas,nBas2,Ca,Cb,Ca,Cb,ERI_AO,ERI_tmp)
   ERI_MO(:,:,:,:) = ERI_MO(:,:,:,:) + ERI_tmp(:,:,:,:)
 
-  call AOtoMO_integral_transform_GHF(nBas,nBas2,Cb,Ca,Cb,Ca,ERI_AO,ERI_tmp)
+  call AOtoMO_ERI_GHF(nBas,nBas2,Cb,Ca,Cb,Ca,ERI_AO,ERI_tmp)
   ERI_MO(:,:,:,:) = ERI_MO(:,:,:,:) + ERI_tmp(:,:,:,:)
 
-  call AOtoMO_integral_transform_GHF(nBas,nBas2,Cb,Cb,Cb,Cb,ERI_AO,ERI_tmp)
+  call AOtoMO_ERI_GHF(nBas,nBas2,Cb,Cb,Cb,Cb,ERI_AO,ERI_tmp)
   ERI_MO(:,:,:,:) = ERI_MO(:,:,:,:) + ERI_tmp(:,:,:,:)
 
   deallocate(Ca,Cb,ERI_tmp)

src/QuAcK/RQuAcK.f90

@@ -151,12 +151,12 @@ subroutine RQuAcK(doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,do
   ! Read and transform dipole-related integrals
   
   do ixyz=1,ncart
-    call AOtoMO_transform(nBas,cHF,dipole_int_AO(:,:,ixyz),dipole_int_MO(:,:,ixyz))
+    call AOtoMO(nBas,cHF,dipole_int_AO(:,:,ixyz),dipole_int_MO(:,:,ixyz))
   end do 
 
   ! 4-index transform 
   
-  call AOtoMO_integral_transform(1,1,1,1,nBas,cHF,ERI_AO,ERI_MO)
+  call AOtoMO_ERI(1,1,1,1,nBas,cHF,ERI_AO,ERI_MO)
 
   call wall_time(end_AOtoMO)
 

src/QuAcK/UQuAcK.f90

@@ -158,21 +158,21 @@ subroutine UQuAcK(doUHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,do
   ! Read and transform dipole-related integrals
 
   do ixyz=1,ncart
-      call AOtoMO_transform(nBas,cHF(:,:,1),dipole_int_AO(:,:,ixyz),dipole_int_aa(:,:,ixyz))
+      call AOtoMO(nBas,cHF(:,:,1),dipole_int_AO(:,:,ixyz),dipole_int_aa(:,:,ixyz))
-      call AOtoMO_transform(nBas,cHF(:,:,2),dipole_int_AO(:,:,ixyz),dipole_int_bb(:,:,ixyz))
+      call AOtoMO(nBas,cHF(:,:,2),dipole_int_AO(:,:,ixyz),dipole_int_bb(:,:,ixyz))
   end do 
   
   ! 4-index transform for (aa|aa) block
   
-  call AOtoMO_integral_transform(1,1,1,1,nBas,cHF,ERI_AO,ERI_aaaa)
+  call AOtoMO_ERI(1,1,1,1,nBas,cHF,ERI_AO,ERI_aaaa)
   
   ! 4-index transform for (aa|bb) block
   
-  call AOtoMO_integral_transform(1,1,2,2,nBas,cHF,ERI_AO,ERI_aabb)
+  call AOtoMO_ERI(1,1,2,2,nBas,cHF,ERI_AO,ERI_aabb)
   
   ! 4-index transform for (bb|bb) block
   
-  call AOtoMO_integral_transform(2,2,2,2,nBas,cHF,ERI_AO,ERI_bbbb)
+  call AOtoMO_ERI(2,2,2,2,nBas,cHF,ERI_AO,ERI_bbbb)
 
   call wall_time(end_AOtoMO)