rename routines in eDFT

input/methods

@@ -1,5 +1,5 @@
 # RHF UHF KS MOM 
-  T   F   F  F   
+  F   F   T  F   
 # MP2* MP3 MP2-F12
   F   F   F
 # CCD pCCD DCD CCSD CCSD(T) 
@@ -13,7 +13,7 @@
 # G0F2* evGF2* qsGF2* G0F3 evGF3
   F     F      F      F    F
 # G0W0* evGW* qsGW* ufG0W0 ufGW
-  F     F     T     F      F
+  F     F     F     F      F
 # G0T0 evGT qsGT 
   F    F    F
 # MCMP2

input/options

@@ -5,7 +5,7 @@
 # CC: maxSCF thresh   DIIS n_diis
       64     0.00001  T    5
 # spin: TDA singlet triplet spin_conserved spin_flip 
-         F  T       F       T              T 
+         F  T       T       T              T 
 # GF: maxSCF thresh  DIIS n_diis lin eta renorm reg
       256  0.00001   T    5      T   0.0 3      F
 # GW: maxSCF thresh  DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 reg
@@ -15,6 +15,6 @@
 # ACFDT: AC Kx  XBS
          F  F   F
 # BSE: BSE dBSE dTDA evDyn
-        F    T    T    F
+        T    F    T    F
 # MCMP2: nMC    nEq    nWalk dt  nPrint iSeed doDrift
          1000000 100000 10    0.3 10000 1234  T

src/LR/linear_response_Tmatrix.f90

@@ -42,8 +42,9 @@ subroutine linear_response_Tmatrix(ispin,dRPA,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda
 
   call linear_response_A_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,A)
 
-  if(ispin == 1) A(:,:) = A(:,:) + A_BSE(:,:)
+  A(:,:) = A(:,:) + A_BSE(:,:)
-  if(ispin == 2) A(:,:) = A(:,:) - A_BSE(:,:)
+! if(ispin == 1) A(:,:) = A(:,:) + A_BSE(:,:)
+! if(ispin == 2) A(:,:) = A(:,:) - A_BSE(:,:)
 
 ! print*,'A'
 ! call matout(nS,nS,A)
@@ -64,8 +65,9 @@ subroutine linear_response_Tmatrix(ispin,dRPA,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda
 
     call linear_response_B_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,B)
 
-    if(ispin == 1) B(:,:) = B(:,:) + B_BSE(:,:)
+    B(:,:) = B(:,:) + B_BSE(:,:)
-    if(ispin == 2) B(:,:) = B(:,:) - B_BSE(:,:)
+!   if(ispin == 1) B(:,:) = B(:,:) + B_BSE(:,:)
+!   if(ispin == 2) B(:,:) = B(:,:) - B_BSE(:,:)
 
 ! print*,'B'
 ! call matout(nS,nS,B)

src/eDFT/B88_gga_exchange_energy.f90

@@ -1,4 +1,4 @@
-subroutine UB88_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
+subroutine B88_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
 
 ! Compute Becke's 88 GGA exchange energy
 
@@ -45,4 +45,4 @@ subroutine UB88_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
 
   end do
 
-end subroutine UB88_gga_exchange_energy
+end subroutine B88_gga_exchange_energy

src/eDFT/B88_gga_exchange_potential.f90

@@ -1,4 +1,4 @@
-subroutine UB88_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
+subroutine B88_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
 
 ! Compute Becke's GGA exchange potential
 
@@ -70,4 +70,4 @@ subroutine UB88_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
     end do
   end do
 
-end subroutine UB88_gga_exchange_potential
+end subroutine B88_gga_exchange_potential

src/eDFT/C16_lda_correlation_energy.f90

@@ -1,4 +1,4 @@
-subroutine UC16_lda_correlation_energy(nGrid,weight,rho,Ec)
+subroutine C16_lda_correlation_energy(nGrid,weight,rho,Ec)
 
 ! Compute unrestricted Chachiyo's LDA correlation energy
 
@@ -90,4 +90,4 @@ subroutine UC16_lda_correlation_energy(nGrid,weight,rho,Ec)
 
   Ec(2) = Ec(2) - Ec(1) - Ec(3)
 
-end subroutine UC16_lda_correlation_energy
+end subroutine C16_lda_correlation_energy

src/eDFT/C16_lda_correlation_potential.f90

@@ -1,4 +1,4 @@
-subroutine UC16_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
+subroutine C16_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
 
 ! Compute unrestricted LDA correlation potential
 
@@ -128,4 +128,4 @@ include 'parameters.h'
     enddo
   enddo
 
-end subroutine UC16_lda_correlation_potential
+end subroutine C16_lda_correlation_potential

src/eDFT/CC_lda_exchange_derivative_discontinuity.f90

@@ -1,4 +1,4 @@
-subroutine UCC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,weight,rhow,Cx_choice,doNcentered,ExDD)
+subroutine CC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,weight,rhow,Cx_choice,doNcentered,ExDD)
 
 ! Compute the unrestricted version of the curvature-corrected exchange ensemble derivative
 
@@ -158,4 +158,4 @@ subroutine UCC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,wei
     end do
   end do
 
-end subroutine UCC_lda_exchange_derivative_discontinuity
+end subroutine CC_lda_exchange_derivative_discontinuity

src/eDFT/CC_lda_exchange_energy.f90

@@ -1,4 +1,4 @@
-subroutine UCC_lda_exchange_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho,Cx_choice,doNcentered,Ex)
+subroutine CC_lda_exchange_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho,Cx_choice,doNcentered,Ex)
 
 ! Compute the unrestricted version of the curvature-corrected exchange functional
 
@@ -107,4 +107,4 @@ subroutine UCC_lda_exchange_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho,Cx_choice,
 
   enddo
 
-end subroutine UCC_lda_exchange_energy
+end subroutine CC_lda_exchange_energy

src/eDFT/CC_lda_exchange_individual_energy.f90

@@ -1,4 +1,4 @@
-subroutine UCC_lda_exchange_individual_energy(nEns,wEns,nCC,aCC,nGrid,weight,rhow,rho,Cx_choice,doNcentered,LZx,Ex)
+subroutine CC_lda_exchange_individual_energy(nEns,wEns,nCC,aCC,nGrid,weight,rhow,rho,Cx_choice,doNcentered,LZx,Ex)
 
 
 ! Compute the unrestricted version of the curvature-corrected exchange functional
@@ -128,4 +128,4 @@ subroutine UCC_lda_exchange_individual_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho
 
   enddo
 
-end subroutine UCC_lda_exchange_individual_energy
+end subroutine CC_lda_exchange_individual_energy

src/eDFT/CC_lda_exchange_potential.f90

@@ -1,4 +1,4 @@
-subroutine UCC_lda_exchange_potential(nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,rho,Cx_choice,doNcentered,Fx)
+subroutine CC_lda_exchange_potential(nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,rho,Cx_choice,doNcentered,Fx)
 
 ! Compute the unrestricted version of the curvature-corrected exchange potential
 
@@ -116,4 +116,4 @@ subroutine UCC_lda_exchange_potential(nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,rho
     enddo
   enddo
 
-end subroutine UCC_lda_exchange_potential
+end subroutine CC_lda_exchange_potential

src/eDFT/G96_gga_exchange_energy.f90

@@ -1,4 +1,4 @@
-subroutine UG96_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
+subroutine G96_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
 
 ! Compute Gill's 96 GGA exchange energy
 
@@ -45,4 +45,4 @@ subroutine UG96_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
 
   end do
 
-end subroutine UG96_gga_exchange_energy
+end subroutine G96_gga_exchange_energy

src/eDFT/G96_gga_exchange_potential.f90

@@ -1,4 +1,4 @@
-subroutine UG96_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
+subroutine G96_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
 
 ! Compute Gill's GGA exchange poential
 
@@ -61,4 +61,4 @@ subroutine UG96_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
     enddo
   enddo
 
-end subroutine UG96_gga_exchange_potential
+end subroutine G96_gga_exchange_potential

src/eDFT/LYP_gga_correlation_energy.f90

@@ -1,4 +1,4 @@
-subroutine ULYP_gga_correlation_energy(nGrid,weight,rho,drho,Ec)
+subroutine LYP_gga_correlation_energy(nGrid,weight,rho,drho,Ec)
 
 ! Compute unrestricted LYP GGA correlation energy
 
@@ -70,4 +70,4 @@ subroutine ULYP_gga_correlation_energy(nGrid,weight,rho,drho,Ec)
 
   end do
 
-end subroutine ULYP_gga_correlation_energy
+end subroutine LYP_gga_correlation_energy

src/eDFT/LYP_gga_correlation_potential.f90

@@ -1,4 +1,4 @@
-subroutine ULYP_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
+subroutine LYP_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
 
 ! Compute LYP correlation potential
 
@@ -153,4 +153,4 @@ subroutine ULYP_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
     end do
   end do
 
-end subroutine ULYP_gga_correlation_potential
+end subroutine LYP_gga_correlation_potential

src/eDFT/PBE_gga_correlation_energy.f90

@@ -1,4 +1,4 @@
-subroutine UPBE_gga_correlation_energy(nGrid,weight,rho,drho,Ec)
+subroutine PBE_gga_correlation_energy(nGrid,weight,rho,drho,Ec)
 
 ! Compute unrestricted PBE GGA correlation energy
 
@@ -169,4 +169,4 @@ subroutine UPBE_gga_correlation_energy(nGrid,weight,rho,drho,Ec)
   Ec(2) = Ec(2) - Ec(1) - Ec(3)
 
 
-end subroutine UPBE_gga_correlation_energy
+end subroutine PBE_gga_correlation_energy

src/eDFT/PBE_gga_correlation_potential.f90

@@ -1,4 +1,4 @@
-subroutine UPBE_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
+subroutine PBE_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
 
 ! Compute LYP correlation potential
 
@@ -36,7 +36,7 @@ subroutine UPBE_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
 
 ! Compute matrix elements in the AO basis
 
-  call UPW92_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
+  call PW92_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
 
   do mu=1,nBas
     do nu=1,nBas
@@ -85,4 +85,4 @@ subroutine UPBE_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
     end do
   end do
 
-end subroutine UPBE_gga_correlation_potential
+end subroutine PBE_gga_correlation_potential

src/eDFT/PBE_gga_exchange_energy.f90

@@ -1,4 +1,4 @@
-subroutine UPBE_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
+subroutine PBE_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
 
 ! Compute PBE GGA exchange energy
 
@@ -46,4 +46,4 @@ subroutine UPBE_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
 
   end do
 
-end subroutine UPBE_gga_exchange_energy
+end subroutine PBE_gga_exchange_energy

src/eDFT/PBE_gga_exchange_potential.f90

@@ -1,4 +1,4 @@
-subroutine UPBE_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
+subroutine PBE_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
 
 ! Compute PBE GGA exchange potential
 
@@ -64,4 +64,4 @@ subroutine UPBE_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
     end do
   end do
 
-end subroutine UPBE_gga_exchange_potential
+end subroutine PBE_gga_exchange_potential

src/eDFT/PW92_lda_correlation_energy.f90

@@ -1,4 +1,4 @@
-subroutine UPW92_lda_correlation_energy(nGrid,weight,rho,Ec)
+subroutine PW92_lda_correlation_energy(nGrid,weight,rho,Ec)
 
 ! Compute unrestricted PW92 LDA correlation energy
 
@@ -117,4 +117,4 @@ subroutine UPW92_lda_correlation_energy(nGrid,weight,rho,Ec)
 
   Ec(2) = Ec(2) - Ec(1) - Ec(3)
 
-end subroutine UPW92_lda_correlation_energy
+end subroutine PW92_lda_correlation_energy

src/eDFT/PW92_lda_correlation_potential.f90

@@ -1,4 +1,4 @@
-subroutine UPW92_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
+subroutine PW92_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
 
 ! Compute unrestricted PW92 LDA correlation potential
 
@@ -182,4 +182,4 @@ subroutine UPW92_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
     end do
   end do
 
-end subroutine UPW92_lda_correlation_potential
+end subroutine PW92_lda_correlation_potential

src/eDFT/S51_lda_exchange_energy.f90

@@ -1,4 +1,4 @@
-subroutine US51_lda_exchange_energy(nGrid,weight,rho,Ex)
+subroutine S51_lda_exchange_energy(nGrid,weight,rho,Ex)
 
 ! Compute Slater's LDA exchange energy
 
@@ -31,4 +31,4 @@ subroutine US51_lda_exchange_energy(nGrid,weight,rho,Ex)
 
   enddo
 
-end subroutine US51_lda_exchange_energy
+end subroutine S51_lda_exchange_energy

src/eDFT/S51_lda_exchange_individual_energy.f90

@@ -1,4 +1,4 @@
-subroutine US51_lda_exchange_individual_energy(nEns,nGrid,weight,rhow,rho,LZx,Ex)
+subroutine S51_lda_exchange_individual_energy(nEns,nGrid,weight,rhow,rho,LZx,Ex)
 
 ! Compute the restricted version of Slater's LDA exchange individual energy
 
@@ -58,4 +58,4 @@ subroutine US51_lda_exchange_individual_energy(nEns,nGrid,weight,rhow,rho,LZx,Ex
 
   enddo
 
-end subroutine US51_lda_exchange_individual_energy
+end subroutine S51_lda_exchange_individual_energy

src/eDFT/S51_lda_exchange_potential.f90

@@ -1,4 +1,4 @@
-subroutine US51_lda_exchange_potential(nGrid,weight,nBas,AO,rho,Fx)
+subroutine S51_lda_exchange_potential(nGrid,weight,nBas,AO,rho,Fx)
 
 ! Compute Slater's LDA exchange potential
 
@@ -42,4 +42,4 @@ subroutine US51_lda_exchange_potential(nGrid,weight,nBas,AO,rho,Fx)
     enddo
   enddo
 
-end subroutine US51_lda_exchange_potential
+end subroutine S51_lda_exchange_potential

src/eDFT/VWN3_lda_correlation_energy.f90

@@ -1,4 +1,4 @@
-subroutine UVWN3_lda_correlation_energy(nGrid,weight,rho,Ec)
+subroutine VWN3_lda_correlation_energy(nGrid,weight,rho,Ec)
 
 ! Compute unrestricted VWN3 LDA correlation energy
 
@@ -134,4 +134,4 @@ subroutine UVWN3_lda_correlation_energy(nGrid,weight,rho,Ec)
 
   Ec(2) = Ec(2) - Ec(1) - Ec(3)
 
-end subroutine UVWN3_lda_correlation_energy
+end subroutine VWN3_lda_correlation_energy

src/eDFT/VWN3_lda_correlation_individual_energy.f90

@@ -1,4 +1,4 @@
-subroutine UVWN3_lda_correlation_individual_energy(nEns,nGrid,weight,rhow,rho,doNcentered,LZc,Ec)
+subroutine VWN3_lda_correlation_individual_energy(nEns,nGrid,weight,rhow,rho,doNcentered,LZc,Ec)
 
 ! Compute VWN3 LDA correlation potential
 
@@ -178,4 +178,4 @@ subroutine UVWN3_lda_correlation_individual_energy(nEns,nGrid,weight,rhow,rho,do
 
   end do
 
-end subroutine UVWN3_lda_correlation_individual_energy
+end subroutine VWN3_lda_correlation_individual_energy

src/eDFT/VWN3_lda_correlation_potential.f90

@@ -1,4 +1,4 @@
-subroutine UVWN3_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
+subroutine VWN3_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
 
 ! Compute unrestricted VWN3 LDA correlation potential
 
@@ -193,4 +193,4 @@ subroutine UVWN3_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
     end do
   end do
 
-end subroutine UVWN3_lda_correlation_potential
+end subroutine VWN3_lda_correlation_potential

src/eDFT/VWN5_lda_correlation_energy.f90

@@ -1,4 +1,4 @@
-subroutine UVWN5_lda_correlation_energy(nGrid,weight,rho,Ec)
+subroutine VWN5_lda_correlation_energy(nGrid,weight,rho,Ec)
 
 ! Compute unrestricted VWN5 LDA correlation energy
 
@@ -134,4 +134,4 @@ subroutine UVWN5_lda_correlation_energy(nGrid,weight,rho,Ec)
 
   Ec(2) = Ec(2) - Ec(1) - Ec(3)
 
-end subroutine UVWN5_lda_correlation_energy
+end subroutine VWN5_lda_correlation_energy

src/eDFT/VWN5_lda_correlation_individual_energy.f90

@@ -1,4 +1,4 @@
-subroutine UVWN5_lda_correlation_individual_energy(nEns,nGrid,weight,rhow,rho,LZc,Ec)
+subroutine VWN5_lda_correlation_individual_energy(nEns,nGrid,weight,rhow,rho,LZc,Ec)
 
 ! Compute VWN5 LDA correlation potential
 
@@ -181,4 +181,4 @@ subroutine UVWN5_lda_correlation_individual_energy(nEns,nGrid,weight,rhow,rho,LZ
 
   end do
 
-end subroutine UVWN5_lda_correlation_individual_energy
+end subroutine VWN5_lda_correlation_individual_energy

src/eDFT/VWN5_lda_correlation_potential.f90

@@ -1,4 +1,4 @@
-subroutine UVWN5_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
+subroutine VWN5_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
 
 ! Compute unrestricted VWN5 LDA correlation potential
 
@@ -190,4 +190,4 @@ subroutine UVWN5_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
     end do
   end do
 
-end subroutine UVWN5_lda_correlation_potential
+end subroutine VWN5_lda_correlation_potential

src/eDFT/W38_lda_correlation_energy.f90

@@ -1,4 +1,4 @@
-subroutine UW38_lda_correlation_energy(nGrid,weight,rho,Ec)
+subroutine W38_lda_correlation_energy(nGrid,weight,rho,Ec)
 
 ! Compute the unrestricted version of the Wigner's LDA correlation energy
 
@@ -49,4 +49,4 @@ subroutine UW38_lda_correlation_energy(nGrid,weight,rho,Ec)
 
   Ec(2) = -4d0*a*Ec(2)
 
-end subroutine UW38_lda_correlation_energy
+end subroutine W38_lda_correlation_energy

src/eDFT/W38_lda_correlation_individual_energy.f90

@@ -1,4 +1,4 @@
-subroutine UW38_lda_correlation_individual_energy(nGrid,weight,rhow,rho,Ec)
+subroutine W38_lda_correlation_individual_energy(nGrid,weight,rhow,rho,Ec)
 
 ! Compute the unrestricted version of the Wigner's LDA individual energy
 
@@ -59,4 +59,4 @@ subroutine UW38_lda_correlation_individual_energy(nGrid,weight,rhow,rho,Ec)
 
   Ec(2) = -4d0*a*Ec(2)
 
-end subroutine UW38_lda_correlation_individual_energy
+end subroutine W38_lda_correlation_individual_energy

src/eDFT/W38_lda_correlation_potential.f90

@@ -1,4 +1,4 @@
-subroutine UW38_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
+subroutine W38_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
 
 ! Compute the unrestricted version of the Wigner's LDA correlation potential
 
@@ -73,4 +73,4 @@ include 'parameters.h'
 
   Fc(:,:,:) = -4d0*a*Fc(:,:,:)
 
-end subroutine UW38_lda_correlation_potential
+end subroutine W38_lda_correlation_potential

src/eDFT/allocate_grid.f90

@@ -1,5 +1,4 @@
-subroutine allocate_grid(nNuc,ZNuc,max_ang_mom,min_exponent,max_exponent, & 
+subroutine allocate_grid(nNuc,ZNuc,max_ang_mom,min_exponent,max_exponent,radial_precision,nAng,nGrid)
-                         radial_precision,nAng,nGrid)
 
 ! Allocate quadrature grid with numgrid (Radovan Bast)
 

src/eDFT/auxiliary_energy.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_auxiliary_energy(nBas,nEns,eps,occnum,Eaux)
+subroutine auxiliary_energy(nBas,nEns,eps,occnum,Eaux)
 
 ! Compute the auxiliary KS energies 
 
@@ -52,4 +52,4 @@ subroutine unrestricted_auxiliary_energy(nBas,nEns,eps,occnum,Eaux)
 
   end do
 
-end subroutine unrestricted_auxiliary_energy
+end subroutine auxiliary_energy

src/eDFT/correlation_derivative_discontinuity.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_correlation_derivative_discontinuity(rung,DFA,nEns,wEns,nGrid,weight,rhow,drhow,Ec)
+subroutine correlation_derivative_discontinuity(rung,DFA,nEns,wEns,nGrid,weight,rhow,drhow,Ec)
 
 ! Compute the correlation part of the derivative discontinuity
 
@@ -34,26 +34,26 @@ subroutine unrestricted_correlation_derivative_discontinuity(rung,DFA,nEns,wEns,
 
     case(1) 
 
-      call unrestricted_lda_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
+      call lda_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
 
 !   GGA functionals
 
     case(2) 
 
-      call unrestricted_gga_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
+      call gga_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
 
 !   MGGA functionals
 
     case(3) 
 
-      call unrestricted_mgga_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
+      call mgga_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
 
 !   Hybrid functionals
 
     case(4) 
 
-      call unrestricted_hybrid_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
+      call hybrid_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
 
   end select
  
-end subroutine unrestricted_correlation_derivative_discontinuity
+end subroutine correlation_derivative_discontinuity

src/eDFT/correlation_energy.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_correlation_energy(rung,DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
+subroutine correlation_energy(rung,DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
 
 ! Compute the unrestricted version of the correlation energy
 
@@ -34,26 +34,26 @@ subroutine unrestricted_correlation_energy(rung,DFA,nEns,wEns,nGrid,weight,rho,d
 
     case(1) 
 
-      call unrestricted_lda_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,Ec)
+      call lda_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,Ec)
 
 !   GGA functionals
 
     case(2) 
 
-      call unrestricted_gga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
+      call gga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
 
 !   MGGA functionals
 
     case(3) 
 
-      call unrestricted_mgga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
+      call mgga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
 
 !   Hybrid functionals
 
     case(4) 
 
-      call unrestricted_hybrid_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
+      call hybrid_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
 
   end select
  
-end subroutine unrestricted_correlation_energy
+end subroutine correlation_energy

src/eDFT/correlation_individual_energy.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_correlation_individual_energy(rung,DFA,LDA_centered,nEns,wEns,nGrid,weight, & 
+subroutine correlation_individual_energy(rung,DFA,LDA_centered,nEns,wEns,nGrid,weight, & 
                                                       rhow,drhow,rho,drho,LZc,Ec)
 
 ! Compute the correlation energy of individual states
@@ -37,7 +37,7 @@ subroutine unrestricted_correlation_individual_energy(rung,DFA,LDA_centered,nEns
 
     case(1) 
 
-      call unrestricted_lda_correlation_individual_energy(DFA,LDA_centered,nEns,wEns,nGrid,weight,rhow,rho,LZc,Ec)
+      call lda_correlation_individual_energy(DFA,LDA_centered,nEns,wEns,nGrid,weight,rhow,rho,LZc,Ec)
 
 !   GGA functionals
 
@@ -55,8 +55,8 @@ subroutine unrestricted_correlation_individual_energy(rung,DFA,LDA_centered,nEns
 
     case(4) 
 
-      call unrestricted_hybrid_correlation_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,LZc,Ec)
+      call hybrid_correlation_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,LZc,Ec)
 
   end select
  
-end subroutine unrestricted_correlation_individual_energy
+end subroutine correlation_individual_energy

src/eDFT/correlation_potential.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_correlation_potential(rung,DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
+subroutine correlation_potential(rung,DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
 
 ! Compute the correlation potential 
 
@@ -43,26 +43,26 @@ subroutine unrestricted_correlation_potential(rung,DFA,nEns,wEns,nGrid,weight,nB
 
     case(1)
 
-      call unrestricted_lda_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,rho,Fc)
+      call lda_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,rho,Fc)
 
 !   GGA functionals
 
     case(2)
 
-      call unrestricted_gga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
+      call gga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
 
 !   MGGA functionals
 
     case(3)
 
-      call unrestricted_mgga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
+      call mgga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
 
 !   Hybrid functionals
 
     case(4)
 
-      call unrestricted_hybrid_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
+      call hybrid_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
 
   end select
 
-end subroutine unrestricted_correlation_potential
+end subroutine correlation_potential

src/eDFT/density_matrix.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_density_matrix(nBas,nEns,c,P,occnum)
+subroutine density_matrix(nBas,nEns,c,P,occnum)
 
 ! Calculate density matrices
 
@@ -45,4 +45,4 @@ subroutine unrestricted_density_matrix(nBas,nEns,c,P,occnum)
 
 
 
-end subroutine unrestricted_density_matrix
+end subroutine density_matrix

src/eDFT/eDFT_UKS.f90

@@ -184,7 +184,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,max
 !   Compute density matrix 
 !------------------------------------------------------------------------
 
-    call unrestricted_density_matrix(nBas,nEns,c(:,:,:),P(:,:,:,:),occnum(:,:,:))
+    call density_matrix(nBas,nEns,c(:,:,:),P(:,:,:,:),occnum(:,:,:))
  
 !   Weight-dependent density matrix
     
@@ -236,20 +236,20 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,max
 !   Compute Hartree potential 
 
     do ispin=1,nspin
-      call unrestricted_hartree_potential(nBas,Pw(:,:,ispin),ERI,J(:,:,ispin))
+      call hartree_potential(nBas,Pw(:,:,ispin),ERI,J(:,:,ispin))
     end do
 
 !   Compute exchange potential
 
     do ispin=1,nspin
-      call unrestricted_exchange_potential(x_rung,x_DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas, &
+      call exchange_potential(x_rung,x_DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas, &
                                            Pw(:,:,ispin),ERI,AO,dAO,rhow(:,ispin),drhow(:,:,ispin),       &
                                            Cx_choice,doNcentered,Fx(:,:,ispin),FxHF(:,:,ispin))
     end do
 
 !   Compute correlation potential
 
-    call unrestricted_correlation_potential(c_rung,c_DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rhow,drhow,Fc)
+    call correlation_potential(c_rung,c_DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rhow,drhow,Fc)
 
 !   Build Fock operator
 
@@ -314,19 +314,19 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,max
 
 !   Hartree energy
 
-    call unrestricted_hartree_energy(nBas,Pw,J,EH)
+    call hartree_energy(nBas,Pw,J,EH)
 
 !   Exchange energy
 
     do ispin=1,nspin
-      call unrestricted_exchange_energy(x_rung,x_DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas, &
+      call exchange_energy(x_rung,x_DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas, &
                                         Pw(:,:,ispin),FxHF(:,:,ispin),rhow(:,ispin),drhow(:,:,ispin),  &
                                         Cx_choice,doNcentered,Ex(ispin))
     end do
 
 !   Correlation energy
 
-    call unrestricted_correlation_energy(c_rung,c_DFA,nEns,wEns,nGrid,weight,rhow,drhow,Ec)
+    call correlation_energy(c_rung,c_DFA,nEns,wEns,nGrid,weight,rhow,drhow,Ec)
 
 !   Total energy
 
@@ -377,7 +377,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,max
 ! Compute individual energies from ensemble energy
 !------------------------------------------------------------------------
 
-  call unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,      &
+  call individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,      &
                                       AO,dAO,T,V,ERI,ENuc,eKS,Pw,rhow,drhow,J,Fx,FxHF,Fc,P,rho,drho,occnum,Cx_choice,doNcentered,Ew)
 
 end subroutine eDFT_UKS

src/eDFT/exchange_derivative_discontinuity.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_exchange_derivative_discontinuity(rung,DFA,nEns,wEns,nCC,aCC,nGrid,weight,rhow,drhow,&
+subroutine exchange_derivative_discontinuity(rung,DFA,nEns,wEns,nCC,aCC,nGrid,weight,rhow,drhow,&
                                                           Cx_choice,doNcentered,ExDD)
 
 ! Compute the exchange part of the derivative discontinuity
@@ -40,27 +40,27 @@ subroutine unrestricted_exchange_derivative_discontinuity(rung,DFA,nEns,wEns,nCC
 
     case(1) 
 
-      call unrestricted_lda_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nCC,aCC,nGrid,weight(:),&
+      call lda_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nCC,aCC,nGrid,weight(:),&
                                                               rhow(:),Cx_choice,doNcentered,ExDD(:))
 !   GGA functionals
 
     case(2) 
 
-      call unrestricted_gga_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:),ExDD(:))
+      call gga_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:),ExDD(:))
 
 !   MGGA functionals
 
     case(3) 
 
-      call unrestricted_mgga_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:),ExDD(:))
+      call mgga_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:),ExDD(:))
 
 !   Hybrid functionals
 
     case(4) 
 
-      call unrestricted_hybrid_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nCC,aCC,nGrid,weight(:),&
+      call hybrid_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nCC,aCC,nGrid,weight(:),&
                                                                  rhow(:),Cx_choice,doNcentered,ExDD(:))
 
   end select
  
-end subroutine unrestricted_exchange_derivative_discontinuity
+end subroutine exchange_derivative_discontinuity

src/eDFT/exchange_energy.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_exchange_energy(rung,DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P,FxHF, &
+subroutine exchange_energy(rung,DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P,FxHF, &
                                         rho,drho,Cx_choice,doNcentered,Ex)
 
 ! Compute the exchange energy
@@ -43,27 +43,27 @@ subroutine unrestricted_exchange_energy(rung,DFA,LDA_centered,nEns,wEns,nCC,aCC,
 
     case(1) 
 
-      call unrestricted_lda_exchange_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,rho,Cx_choice,doNcentered,Ex)
+      call lda_exchange_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,rho,Cx_choice,doNcentered,Ex)
 
 !   GGA functionals
 
     case(2) 
 
-      call unrestricted_gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex)
+      call gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex)
 
 !   MGGA functionals
 
     case(3) 
 
-      call unrestricted_mgga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex)
+      call mgga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex)
 
 !   Hybrid functionals
 
     case(4) 
 
-      call unrestricted_hybrid_exchange_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P,FxHF, &
+      call hybrid_exchange_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P,FxHF, &
                                         rho,drho,Cx_choice,doNcentered,Ex)
 
   end select
  
-end subroutine unrestricted_exchange_energy
+end subroutine exchange_energy

src/eDFT/exchange_individual_energy.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_exchange_individual_energy(rung,DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas, & 
+subroutine exchange_individual_energy(rung,DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas, & 
                                                    ERI,Pw,rhow,drhow,P,rho,drho,Cx_choice,doNcentered,LZx,Ex)
 
 ! Compute the exchange individual energy
@@ -45,27 +45,27 @@ subroutine unrestricted_exchange_individual_energy(rung,DFA,LDA_centered,nEns,wE
 
     case(1) 
 
-      call unrestricted_lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,&
+      call lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,&
                                                        rhow,rho,Cx_choice,doNcentered,LZx,Ex)
 
 !   GGA functionals
 
     case(2) 
 
-      call unrestricted_gga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,LZx,Ex)
+      call gga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,LZx,Ex)
 
 !   MGGA functionals
 
     case(3) 
 
-      call unrestricted_mgga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,LZx,Ex)
+      call mgga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,LZx,Ex)
 
 !   Hybrid functionals
 
     case(4) 
 
-      call unrestricted_hybrid_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,nBas,ERI,Pw,rhow,drhow,P,rho,drho,LZx,Ex)
+      call hybrid_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,nBas,ERI,Pw,rhow,drhow,P,rho,drho,LZx,Ex)
 
   end select
  
-end subroutine unrestricted_exchange_individual_energy
+end subroutine exchange_individual_energy

src/eDFT/exchange_potential.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_exchange_potential(rung,DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P, & 
+subroutine exchange_potential(rung,DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P, & 
                                            ERI,AO,dAO,rho,drho,Cx_choice,doNcentered,Fx,FxHF)
 
 ! Compute the exchange potential 
@@ -52,28 +52,28 @@ subroutine unrestricted_exchange_potential(rung,DFA,LDA_centered,nEns,wEns,nCC,a
 
     case(1) 
 
-      call unrestricted_lda_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,rho,&
+      call lda_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,rho,&
                                                Cx_choice,doNcentered,Fx)
 
 !   GGA functionals
 
     case(2) 
 
-      call unrestricted_gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
+      call gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
 
 !   MGGA functionals
 
     case(3) 
 
-      call unrestricted_mgga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
+      call mgga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
 
 !   Hybrid functionals
 
     case(4) 
 
-      call unrestricted_hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P, &
+      call hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P, &
                                                   ERI,AO,dAO,rho,drho,Cx_choice,doNcentered,Fx,FxHF)
 
   end select
 
-end subroutine unrestricted_exchange_potential
+end subroutine exchange_potential

src/eDFT/fock_exchange_energy.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_fock_exchange_energy(nBas,P,Fx,Ex)
+subroutine fock_exchange_energy(nBas,P,Fx,Ex)
 
 ! Compute the (exact) Fock exchange energy
 
@@ -22,4 +22,4 @@ subroutine unrestricted_fock_exchange_energy(nBas,P,Fx,Ex)
 
   Ex = 0.5d0*trace_matrix(nBas,matmul(P,Fx))
 
-end subroutine unrestricted_fock_exchange_energy
+end subroutine fock_exchange_energy

src/eDFT/fock_exchange_individual_energy.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_fock_exchange_individual_energy(nBas,nEns,Pw,P,ERI,LZx,Ex)
+subroutine fock_exchange_individual_energy(nBas,nEns,Pw,P,ERI,LZx,Ex)
 
 ! Compute the HF individual energy in the unrestricted formalism
 
@@ -32,7 +32,7 @@ subroutine unrestricted_fock_exchange_individual_energy(nBas,nEns,Pw,P,ERI,LZx,E
 
   do ispin=1,nspin
 
-    call unrestricted_fock_exchange_potential(nBas,Pw(:,:,ispin),ERI,Fx(:,:,ispin))
+    call fock_exchange_potential(nBas,Pw(:,:,ispin),ERI,Fx(:,:,ispin))
 
     LZx(ispin) = - 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,ispin),Fx(:,:,ispin)))
 
@@ -43,4 +43,4 @@ subroutine unrestricted_fock_exchange_individual_energy(nBas,nEns,Pw,P,ERI,LZx,E
   end do
 
 
-end subroutine unrestricted_fock_exchange_individual_energy
+end subroutine fock_exchange_individual_energy

src/eDFT/fock_exchange_potential.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_fock_exchange_potential(nBas,P,ERI,Fx)
+subroutine fock_exchange_potential(nBas,P,ERI,Fx)
 
 ! Compute the Fock exchange potential
 
@@ -31,4 +31,4 @@ subroutine unrestricted_fock_exchange_potential(nBas,P,ERI,Fx)
     enddo
   enddo
 
-end subroutine unrestricted_fock_exchange_potential
+end subroutine fock_exchange_potential

src/eDFT/gga_correlation_derivative_discontinuity.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_gga_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
+subroutine gga_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
 
 ! Compute the correlation GGA part of the derivative discontinuity
 
@@ -41,4 +41,4 @@ subroutine unrestricted_gga_correlation_derivative_discontinuity(DFA,nEns,wEns,n
 
   end select
  
-end subroutine unrestricted_gga_correlation_derivative_discontinuity
+end subroutine gga_correlation_derivative_discontinuity

src/eDFT/gga_correlation_energy.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_gga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
+subroutine gga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
 
 ! Compute unrestricted GGA correlation energy
 
@@ -28,11 +28,11 @@ subroutine unrestricted_gga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,dr
 
     case (1)
 
-      call ULYP_gga_correlation_energy(nGrid,weight,rho,drho,Ec)
+      call LYP_gga_correlation_energy(nGrid,weight,rho,drho,Ec)
 
     case (2)
 
-      call UPBE_gga_correlation_energy(nGrid,weight,rho,drho,Ec)
+      call PBE_gga_correlation_energy(nGrid,weight,rho,drho,Ec)
 
     case default
 
@@ -41,4 +41,4 @@ subroutine unrestricted_gga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,dr
 
   end select
 
-end subroutine unrestricted_gga_correlation_energy
+end subroutine gga_correlation_energy

src/eDFT/gga_correlation_potential.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_gga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
+subroutine gga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
 
 ! Compute unrestricted GGA correlation potential
 
@@ -30,11 +30,11 @@ subroutine unrestricted_gga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBa
 
     case (1)
 
-      call ULYP_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
+      call LYP_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
 
     case (2)
 
-      call UPBE_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
+      call PBE_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
 
     case default
 
@@ -43,4 +43,4 @@ subroutine unrestricted_gga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBa
 
   end select
 
-end subroutine unrestricted_gga_correlation_potential
+end subroutine gga_correlation_potential

src/eDFT/gga_exchange_derivative_discontinuity.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_gga_exchange_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,drhow,ExDD)
+subroutine gga_exchange_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,drhow,ExDD)
 
 ! Compute the exchange GGA part of the derivative discontinuity
 
@@ -45,4 +45,4 @@ subroutine unrestricted_gga_exchange_derivative_discontinuity(DFA,nEns,wEns,nGri
 
   end select
  
-end subroutine unrestricted_gga_exchange_derivative_discontinuity
+end subroutine gga_exchange_derivative_discontinuity

src/eDFT/gga_exchange_energy.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex)
+subroutine gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex)
 
 ! Select GGA exchange functional for energy calculation
 
@@ -24,15 +24,15 @@ subroutine unrestricted_gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,
 
     case (1)
 
-      call UG96_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
+      call G96_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
 
     case (2)
 
-      call UB88_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
+      call B88_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
 
     case (3)
 
-      call UPBE_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
+      call PBE_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
 
     case default
 
@@ -41,4 +41,4 @@ subroutine unrestricted_gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,
 
   end select
 
-end subroutine unrestricted_gga_exchange_energy
+end subroutine gga_exchange_energy

src/eDFT/gga_exchange_individual_energy.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_gga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,LZx,Ex)
+subroutine gga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,LZx,Ex)
 
 ! Compute GGA exchange energy for individual states
 
@@ -33,4 +33,4 @@ subroutine unrestricted_gga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weigh
 
   end select
 
-end subroutine unrestricted_gga_exchange_individual_energy
+end subroutine gga_exchange_individual_energy

src/eDFT/gga_exchange_potential.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
+subroutine gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
 
 ! Select GGA exchange functional for potential calculation
 
@@ -28,15 +28,15 @@ subroutine unrestricted_gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,A
 
     case (1)
 
-      call UG96_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
+      call G96_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
       
     case (2)
     
-      call UB88_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
+      call B88_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
 
     case (3)
     
-      call UPBE_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
+      call PBE_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
 
     case default
 
@@ -45,4 +45,4 @@ subroutine unrestricted_gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,A
 
   end select
 
-end subroutine unrestricted_gga_exchange_potential
+end subroutine gga_exchange_potential

src/eDFT/hartree_energy.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_hartree_energy(nBas,P,J,EH)
+subroutine hartree_energy(nBas,P,J,EH)
 
 ! Compute the unrestricted version of the Hartree energy
 
@@ -26,4 +26,4 @@ subroutine unrestricted_hartree_energy(nBas,P,J,EH)
         + 0.5d0*trace_matrix(nBas,matmul(P(:,:,2),J(:,:,1)))
   EH(3) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,2),J(:,:,2)))
 
-end subroutine unrestricted_hartree_energy
+end subroutine hartree_energy

src/eDFT/hartree_individual_energy.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_hartree_individual_energy(nBas,nEns,Pw,P,ERI,LZH,EH)
+subroutine hartree_individual_energy(nBas,nEns,Pw,P,ERI,LZH,EH)
 
 ! Compute the hartree contribution to the individual energies
 
@@ -35,7 +35,7 @@ subroutine unrestricted_hartree_individual_energy(nBas,nEns,Pw,P,ERI,LZH,EH)
   EH(:,:) = 0.d0
 
   do ispin=1,nspin
-    call unrestricted_hartree_potential(nBas,Pw(:,:,ispin),ERI,J(:,:,ispin))
+    call hartree_potential(nBas,Pw(:,:,ispin),ERI,J(:,:,ispin))
   end do
 
   LZH(1) = - 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,1)))
@@ -52,4 +52,4 @@ subroutine unrestricted_hartree_individual_energy(nBas,nEns,Pw,P,ERI,LZH,EH)
 
   end do
 
-end subroutine unrestricted_hartree_individual_energy
+end subroutine hartree_individual_energy

src/eDFT/hartree_potential.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_hartree_potential(nBas,P,ERI,J)
+subroutine hartree_potential(nBas,P,ERI,J)
 
 ! Compute the unrestricted version of the Hartree potential 
 
@@ -30,4 +30,4 @@ subroutine unrestricted_hartree_potential(nBas,P,ERI,J)
   enddo
 
 
-end subroutine unrestricted_hartree_potential
+end subroutine hartree_potential

src/eDFT/hybrid_correlation_derivative_discontinuity.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_hybrid_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
+subroutine hybrid_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
 
 ! Compute the correlation hybrid part of the derivative discontinuity
 
@@ -43,4 +43,4 @@ subroutine unrestricted_hybrid_correlation_derivative_discontinuity(DFA,nEns,wEn
 
   end select
  
-end subroutine unrestricted_hybrid_correlation_derivative_discontinuity
+end subroutine hybrid_correlation_derivative_discontinuity

src/eDFT/hybrid_correlation_energy.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_hybrid_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
+subroutine hybrid_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
 
 ! Compute the unrestricted version of the correlation energy for hybrid functionals
 
@@ -35,18 +35,18 @@ subroutine unrestricted_hybrid_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho
 
       aC = 0.81d0
 
-      call unrestricted_lda_correlation_energy(3,nEns,wEns,nGrid,weight,rho,EcLDA)
+      call lda_correlation_energy(3,nEns,wEns,nGrid,weight,rho,EcLDA)
-      call unrestricted_gga_correlation_energy(1,nEns,wEns,nGrid,weight,rho,drho,EcGGA)
+      call gga_correlation_energy(1,nEns,wEns,nGrid,weight,rho,drho,EcGGA)
 
       Ec(:) = EcLDA(:) + aC*(EcGGA(:) - EcLDA(:)) 
 
     case(3) 
 
-      call unrestricted_gga_correlation_energy(1,nEns,wEns,nGrid,weight,rho,drho,Ec)
+      call gga_correlation_energy(1,nEns,wEns,nGrid,weight,rho,drho,Ec)
 
     case(4) 
 
-      call unrestricted_gga_correlation_energy(2,nEns,wEns,nGrid,weight,rho,drho,Ec)
+      call gga_correlation_energy(2,nEns,wEns,nGrid,weight,rho,drho,Ec)
 
     case default
   
@@ -55,4 +55,4 @@ subroutine unrestricted_hybrid_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho
 
   end select
  
-end subroutine unrestricted_hybrid_correlation_energy
+end subroutine hybrid_correlation_energy

src/eDFT/hybrid_correlation_individual_energy.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_hybrid_correlation_individual_energy(DFA,nEns,wEns,nGrid,weight, & 
+subroutine hybrid_correlation_individual_energy(DFA,nEns,wEns,nGrid,weight, & 
                                                              rhow,drhow,rho,drho,LZc,Ec)
 
 ! Compute the hybrid correlation energy for individual states
@@ -39,4 +39,4 @@ subroutine unrestricted_hybrid_correlation_individual_energy(DFA,nEns,wEns,nGrid
 
   end select
 
-end subroutine unrestricted_hybrid_correlation_individual_energy
+end subroutine hybrid_correlation_individual_energy

src/eDFT/hybrid_correlation_potential.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_hybrid_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
+subroutine hybrid_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
 
 ! Compute the correlation potential for hybrid functionals
 
@@ -42,8 +42,8 @@ subroutine unrestricted_hybrid_correlation_potential(DFA,nEns,wEns,nGrid,weight,
 
       aC = 0.81d0
 
-      call unrestricted_lda_correlation_potential(3,nEns,wEns,nGrid,weight,nBas,AO,rho,FcLDA)
+      call lda_correlation_potential(3,nEns,wEns,nGrid,weight,nBas,AO,rho,FcLDA)
-      call unrestricted_gga_correlation_potential(1,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FcGGA)
+      call gga_correlation_potential(1,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FcGGA)
 
       Fc(:,:,:) = FcLDA(:,:,:) + aC*(FcGGA(:,:,:) - FcLDA(:,:,:))
 
@@ -51,13 +51,13 @@ subroutine unrestricted_hybrid_correlation_potential(DFA,nEns,wEns,nGrid,weight,
 
       allocate(FcGGA(nBas,nBas,nspin))
 
-      call unrestricted_gga_correlation_potential(1,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
+      call gga_correlation_potential(1,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
 
     case(4)
 
       allocate(FcGGA(nBas,nBas,nspin))
 
-      call unrestricted_gga_correlation_potential(2,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
+      call gga_correlation_potential(2,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
 
     case default
 
@@ -66,4 +66,4 @@ subroutine unrestricted_hybrid_correlation_potential(DFA,nEns,wEns,nGrid,weight,
 
   end select
 
-end subroutine unrestricted_hybrid_correlation_potential
+end subroutine hybrid_correlation_potential

src/eDFT/hybrid_exchange_derivative_discontinuity.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_hybrid_exchange_derivative_discontinuity(DFA,nEns,wEns,nCC,aCC,nGrid,weight,rhow,&
+subroutine hybrid_exchange_derivative_discontinuity(DFA,nEns,wEns,nCC,aCC,nGrid,weight,rhow,&
                                                               Cx_choice,doNcentered,ExDD)
 
 ! Compute the exchange part of the derivative discontinuity for hybrid functionals
@@ -50,4 +50,4 @@ subroutine unrestricted_hybrid_exchange_derivative_discontinuity(DFA,nEns,wEns,n
 
   end select
  
-end subroutine unrestricted_hybrid_exchange_derivative_discontinuity
+end subroutine hybrid_exchange_derivative_discontinuity

src/eDFT/hybrid_exchange_energy.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_hybrid_exchange_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P,FxHF, &
+subroutine hybrid_exchange_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P,FxHF, &
                                                rho,drho,Cx_choice,doNcentered,Ex)
 
 ! Compute the exchange energy for hybrid functionals
@@ -37,17 +37,17 @@ subroutine unrestricted_hybrid_exchange_energy(DFA,LDA_centered,nEns,wEns,nCC,aC
 
     case (1)
 
-      call unrestricted_fock_exchange_energy(nBas,P,FxHF,Ex)
+      call fock_exchange_energy(nBas,P,FxHF,Ex)
 
     case (2)
 
       a0 = 0.20d0
       aX = 0.72d0
   
-      call unrestricted_lda_exchange_energy(1,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,&
+      call lda_exchange_energy(1,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,&
                                             rho,Cx_choice,doNcentered,ExLDA)
-      call unrestricted_gga_exchange_energy(2,nEns,wEns,nGrid,weight,rho,drho,ExGGA)
+      call gga_exchange_energy(2,nEns,wEns,nGrid,weight,rho,drho,ExGGA)
-      call unrestricted_fock_exchange_energy(nBas,P,FxHF,ExHF)
+      call fock_exchange_energy(nBas,P,FxHF,ExHF)
   
       Ex = ExLDA              & 
          + a0*(ExHF  - ExLDA) &
@@ -55,15 +55,15 @@ subroutine unrestricted_hybrid_exchange_energy(DFA,LDA_centered,nEns,wEns,nCC,aC
 
     case (3)
 
-      call unrestricted_gga_exchange_energy(2,nEns,wEns,nGrid,weight,rho,drho,ExGGA)
+      call gga_exchange_energy(2,nEns,wEns,nGrid,weight,rho,drho,ExGGA)
-      call unrestricted_fock_exchange_energy(nBas,P,FxHF,ExHF)
+      call fock_exchange_energy(nBas,P,FxHF,ExHF)
   
       Ex = 0.5d0*ExHF + 0.5d0*ExGGA
 
     case (4)
 
-      call unrestricted_gga_exchange_energy(3,nEns,wEns,nGrid,weight,rho,drho,ExGGA)
+      call gga_exchange_energy(3,nEns,wEns,nGrid,weight,rho,drho,ExGGA)
-      call unrestricted_fock_exchange_energy(nBas,P,FxHF,ExHF)
+      call fock_exchange_energy(nBas,P,FxHF,ExHF)
   
       Ex = 0.25d0*ExHF + 0.75d0*ExGGA
 
@@ -74,4 +74,4 @@ subroutine unrestricted_hybrid_exchange_energy(DFA,LDA_centered,nEns,wEns,nCC,aC
 
   end select
  
-end subroutine unrestricted_hybrid_exchange_energy
+end subroutine hybrid_exchange_energy

src/eDFT/hybrid_exchange_individual_energy.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_hybrid_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,nBas,ERI,Pw,rhow,drhow, &
+subroutine hybrid_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,nBas,ERI,Pw,rhow,drhow, &
                                                           P,rho,drho,LZx,Ex)
 
 ! Compute the hybrid exchange energy for individual states
@@ -34,7 +34,7 @@ subroutine unrestricted_hybrid_exchange_individual_energy(DFA,nEns,wEns,nGrid,we
 
     case (1)
 
-      call unrestricted_fock_exchange_individual_energy(nBas,nEns,Pw,P,ERI,LZx,Ex)
+      call fock_exchange_individual_energy(nBas,nEns,Pw,P,ERI,LZx,Ex)
 
     case default
 
@@ -43,4 +43,4 @@ subroutine unrestricted_hybrid_exchange_individual_energy(DFA,nEns,wEns,nGrid,we
 
   end select
 
-end subroutine unrestricted_hybrid_exchange_individual_energy
+end subroutine hybrid_exchange_individual_energy

src/eDFT/hybrid_exchange_potential.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P, & 
+subroutine hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P, & 
                                                   ERI,AO,dAO,rho,drho,Cx_choice,doNcentered,Fx,FxHF)
 
 ! Compute the exchange potential for hybrid functionals
@@ -44,7 +44,7 @@ subroutine unrestricted_hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC
 
     case(1) 
 
-      call unrestricted_fock_exchange_potential(nBas,P,ERI,FxHF)
+      call fock_exchange_potential(nBas,P,ERI,FxHF)
       Fx(:,:) = FxHF(:,:)
 
     case(2) 
@@ -54,10 +54,10 @@ subroutine unrestricted_hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC
       a0 = 0.20d0
       aX = 0.72d0
 
-      call unrestricted_lda_exchange_potential(1,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight, & 
+      call lda_exchange_potential(1,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight, & 
                                                nBas,AO,rho,Cx_choice,doNcentered,FxLDA)
-      call unrestricted_gga_exchange_potential(2,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FxGGA)
+      call gga_exchange_potential(2,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FxGGA)
-      call unrestricted_fock_exchange_potential(nBas,P,ERI,FxHF)
+      call fock_exchange_potential(nBas,P,ERI,FxHF)
 
       Fx(:,:) = FxLDA(:,:)                   &
               + a0*(FxHF(:,:)  - FxLDA(:,:)) &
@@ -67,8 +67,8 @@ subroutine unrestricted_hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC
 
       allocate(FxGGA(nBas,nBas))
 
-      call unrestricted_gga_exchange_potential(2,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FxGGA)
+      call gga_exchange_potential(2,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FxGGA)
-      call unrestricted_fock_exchange_potential(nBas,P,ERI,FxHF)
+      call fock_exchange_potential(nBas,P,ERI,FxHF)
 
       Fx(:,:) = 0.5d0*FxHF(:,:) + 0.5d0*FxGGA(:,:)
 
@@ -76,8 +76,8 @@ subroutine unrestricted_hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC
 
       allocate(FxGGA(nBas,nBas))
 
-      call unrestricted_gga_exchange_potential(3,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FxGGA)
+      call gga_exchange_potential(3,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FxGGA)
-      call unrestricted_fock_exchange_potential(nBas,P,ERI,FxHF)
+      call fock_exchange_potential(nBas,P,ERI,FxHF)
 
       Fx(:,:) = 0.25d0*FxHF(:,:) + 0.75d0*FxGGA(:,:)
 
@@ -88,4 +88,4 @@ subroutine unrestricted_hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC
 
   end select
 
-end subroutine unrestricted_hybrid_exchange_potential
+end subroutine hybrid_exchange_potential

src/eDFT/individual_energy.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,dAO, &
+subroutine individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,dAO, &
                                           T,V,ERI,ENuc,eKS,Pw,rhow,drhow,J,Fx,FxHF,Fc,P,rho,drho,occnum,Cx_choice,doNcentered,Ew)
 
 ! Compute unrestricted individual energies as well as excitation energies
@@ -118,7 +118,7 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
 
   LZH(:) = 0d0
   EH(:,:) = 0d0
-  call unrestricted_hartree_individual_energy(nBas,nEns,Pw,P,ERI,LZH,EH)
+  call hartree_individual_energy(nBas,nEns,Pw,P,ERI,LZH,EH)
 
 !------------------------------------------------------------------------
 ! Individual exchange energy
@@ -126,7 +126,7 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
 
   LZx(:) = 0d0
   Ex(:,:) = 0d0
-  call unrestricted_exchange_individual_energy(x_rung,x_DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,ERI,  &
+  call exchange_individual_energy(x_rung,x_DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,ERI,  &
                                                Pw,rhow,drhow,P,rho,drho,Cx_choice,doNcentered,LZx,Ex)
 
 !------------------------------------------------------------------------
@@ -135,25 +135,25 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
 
   LZc(:) = 0d0
   Ec(:,:) = 0d0
-  call unrestricted_correlation_individual_energy(c_rung,c_DFA,LDA_centered,nEns,wEns,nGrid,weight, & 
+  call correlation_individual_energy(c_rung,c_DFA,LDA_centered,nEns,wEns,nGrid,weight, & 
                                                   rhow,drhow,rho,drho,LZc,Ec)
 
 !------------------------------------------------------------------------
 ! Compute auxiliary energies
 !------------------------------------------------------------------------
  
-  call unrestricted_auxiliary_energy(nBas,nEns,eKS,occnum,Eaux)
+  call auxiliary_energy(nBas,nEns,eKS,occnum,Eaux)
 
 !------------------------------------------------------------------------
 ! Compute derivative discontinuities
 !------------------------------------------------------------------------
 
   do ispin=1,nspin 
-    call unrestricted_exchange_derivative_discontinuity(x_rung,x_DFA,nEns,wEns,nCC,aCC,nGrid,weight, &
+    call exchange_derivative_discontinuity(x_rung,x_DFA,nEns,wEns,nCC,aCC,nGrid,weight, &
                                                         rhow(:,ispin),drhow(:,:,ispin),Cx_choice,doNcentered,ExDD(ispin,:))
   end do
 
-  call unrestricted_correlation_derivative_discontinuity(c_rung,c_DFA,nEns,wEns,nGrid,weight,rhow,drhow,EcDD)
+  call correlation_derivative_discontinuity(c_rung,c_DFA,nEns,wEns,nGrid,weight,rhow,drhow,EcDD)
 
 ! Scaling derivative discontinuity for N-centered ensembles
 
@@ -232,7 +232,7 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
 ! Dump results
 !------------------------------------------------------------------------
 
-  call print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EH,Ex,Ec,Eaux,LZH,LZx,LZc,ExDD,EcDD,E, & 
+  call print_individual_energy(nEns,ENuc,Ew,ET,EV,EH,Ex,Ec,Eaux,LZH,LZx,LZc,ExDD,EcDD,E, & 
                                             Om,OmH,Omx,Omc,Omaux,OmxDD,OmcDD)
 
-end subroutine unrestricted_individual_energy
+end subroutine individual_energy

src/eDFT/lda_correlation_derivative_discontinuity.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_lda_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
+subroutine lda_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
 
 ! Compute the correlation LDA part of the derivative discontinuity
 
@@ -49,4 +49,4 @@ subroutine unrestricted_lda_correlation_derivative_discontinuity(DFA,nEns,wEns,n
 
   end select
  
-end subroutine unrestricted_lda_correlation_derivative_discontinuity
+end subroutine lda_correlation_derivative_discontinuity

src/eDFT/lda_correlation_energy.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_lda_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,Ec)
+subroutine lda_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,Ec)
 
 ! Select the unrestrited version of the LDA correlation functional
 
@@ -24,23 +24,23 @@ subroutine unrestricted_lda_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,Ec
 
     case (1)
 
-      call UW38_lda_correlation_energy(nGrid,weight,rho,Ec)
+      call W38_lda_correlation_energy(nGrid,weight,rho,Ec)
 
     case (2)
 
-      call UPW92_lda_correlation_energy(nGrid,weight,rho,Ec)
+      call PW92_lda_correlation_energy(nGrid,weight,rho,Ec)
 
     case (3)
 
-      call UVWN3_lda_correlation_energy(nGrid,weight,rho,Ec)
+      call VWN3_lda_correlation_energy(nGrid,weight,rho,Ec)
 
     case (4)
 
-      call UVWN5_lda_correlation_energy(nGrid,weight,rho,Ec)
+      call VWN5_lda_correlation_energy(nGrid,weight,rho,Ec)
 
     case (5)
 
-      call UC16_lda_correlation_energy(nGrid,weight,rho,Ec)
+      call C16_lda_correlation_energy(nGrid,weight,rho,Ec)
 
     case default
 
@@ -49,4 +49,4 @@ subroutine unrestricted_lda_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,Ec
 
   end select
 
-end subroutine unrestricted_lda_correlation_energy
+end subroutine lda_correlation_energy

src/eDFT/lda_correlation_individual_energy.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_lda_correlation_individual_energy(DFA,LDA_centered,nEns,wEns,nGrid,weight,rhow,rho,LZc,Ec)
+subroutine lda_correlation_individual_energy(DFA,LDA_centered,nEns,wEns,nGrid,weight,rhow,rho,LZc,Ec)
 
 ! Compute LDA correlation energy for individual states
 
@@ -27,19 +27,19 @@ subroutine unrestricted_lda_correlation_individual_energy(DFA,LDA_centered,nEns,
 
     case (1)
 
-!     call UW38_lda_correlation_individual_energy(nGrid,weight,rhow,rho,LZc,Ec)
+!     call W38_lda_correlation_individual_energy(nGrid,weight,rhow,rho,LZc,Ec)
 
     case (2)
 
-!     call UPW92_lda_correlation_individual_energy(nGrid,weight,rhow,rho,LZc,Ec)
+!     call PW92_lda_correlation_individual_energy(nGrid,weight,rhow,rho,LZc,Ec)
 
     case (3)
 
-!     call UVWN3_lda_correlation_individual_energy(nEns,nGrid,weight,rhow,rho,LZc,Ec)
+!     call VWN3_lda_correlation_individual_energy(nEns,nGrid,weight,rhow,rho,LZc,Ec)
 
     case (4)
 
-      call UVWN5_lda_correlation_individual_energy(nEns,nGrid,weight,rhow,rho,LZc,Ec)
+      call VWN5_lda_correlation_individual_energy(nEns,nGrid,weight,rhow,rho,LZc,Ec)
 
     case default
 
@@ -48,4 +48,4 @@ subroutine unrestricted_lda_correlation_individual_energy(DFA,LDA_centered,nEns,
 
   end select
 
-end subroutine unrestricted_lda_correlation_individual_energy
+end subroutine lda_correlation_individual_energy

src/eDFT/lda_correlation_potential.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_lda_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,rho,Fc)
+subroutine lda_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,rho,Fc)
 
 ! Select LDA correlation potential
 
@@ -28,23 +28,23 @@ include 'parameters.h'
 
     case (1)
 
-      call UW38_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))
+      call W38_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))
 
     case (2)
 
-      call UPW92_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))
+      call PW92_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))
 
     case (3)
 
-      call UVWN3_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))
+      call VWN3_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))
 
     case (4)
 
-      call UVWN5_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))
+      call VWN5_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))
 
     case (5)
 
-      call UC16_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))
+      call C16_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))
 
     case default
 
@@ -53,4 +53,4 @@ include 'parameters.h'
 
   end select
 
-end subroutine unrestricted_lda_correlation_potential
+end subroutine lda_correlation_potential

src/eDFT/lda_exchange_derivative_discontinuity.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_lda_exchange_derivative_discontinuity(DFA,nEns,wEns,nCC,aCC,nGrid,weight,rhow,&
+subroutine lda_exchange_derivative_discontinuity(DFA,nEns,wEns,nCC,aCC,nGrid,weight,rhow,&
                                                               Cx_choice,doNcentered,ExDD)
 
 ! Compute the exchange LDA part of the derivative discontinuity
@@ -37,7 +37,7 @@ subroutine unrestricted_lda_exchange_derivative_discontinuity(DFA,nEns,wEns,nCC,
 
     case (2)
 
-      call UCC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,weight,rhow,&
+      call CC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,weight,rhow,&
                                                      Cx_choice,doNcentered,ExDD)
 
     case default
@@ -47,4 +47,4 @@ subroutine unrestricted_lda_exchange_derivative_discontinuity(DFA,nEns,wEns,nCC,
 
   end select
  
-end subroutine unrestricted_lda_exchange_derivative_discontinuity
+end subroutine lda_exchange_derivative_discontinuity

src/eDFT/lda_exchange_energy.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_lda_exchange_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,rho,Cx_choice,doNcentered,Ex)
+subroutine lda_exchange_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,rho,Cx_choice,doNcentered,Ex)
 
 ! Select LDA exchange functional
 
@@ -29,11 +29,11 @@ subroutine unrestricted_lda_exchange_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,n
 
     case (1)
 
-      call US51_lda_exchange_energy(nGrid,weight,rho,Ex)
+      call S51_lda_exchange_energy(nGrid,weight,rho,Ex)
 
     case (2)
 
-      call UCC_lda_exchange_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho,Cx_choice,doNcentered,Ex)
+      call CC_lda_exchange_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho,Cx_choice,doNcentered,Ex)
 
     case default
 
@@ -43,4 +43,4 @@ subroutine unrestricted_lda_exchange_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,n
 
   end select
 
-end subroutine unrestricted_lda_exchange_energy
+end subroutine lda_exchange_energy

src/eDFT/lda_exchange_individual_energy.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,rhow,&
+subroutine lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,rhow,&
                                                        rho,Cx_choice,doNcentered,LZx,Ex)
 
 ! Compute LDA exchange energy for individual states
@@ -32,11 +32,11 @@ subroutine unrestricted_lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEn
 
     case (1)
 
-      call US51_lda_exchange_individual_energy(nEns,nGrid,weight,rhow,rho,LZx,Ex)
+      call S51_lda_exchange_individual_energy(nEns,nGrid,weight,rhow,rho,LZx,Ex)
 
     case (2)
 
-      call UCC_lda_exchange_individual_energy(nEns,wEns,nCC,aCC,nGrid,weight,rhow,rho, &
+      call CC_lda_exchange_individual_energy(nEns,wEns,nCC,aCC,nGrid,weight,rhow,rho, &
                                               Cx_choice,doNcentered,LZx,Ex)
 
     case default
@@ -46,4 +46,4 @@ subroutine unrestricted_lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEn
 
   end select
 
-end subroutine unrestricted_lda_exchange_individual_energy
+end subroutine lda_exchange_individual_energy

src/eDFT/lda_exchange_potential.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_lda_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,rho, &
+subroutine lda_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,rho, &
                                                Cx_choice,doNcentered,Fx)
 
 ! Select LDA correlation potential
@@ -33,11 +33,11 @@ subroutine unrestricted_lda_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC,aC
 
     case (1)
 
-      call US51_lda_exchange_potential(nGrid,weight,nBas,AO,rho,Fx)
+      call S51_lda_exchange_potential(nGrid,weight,nBas,AO,rho,Fx)
 
     case (2)
 
-      call UCC_lda_exchange_potential(nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,rho,Cx_choice,doNcentered,Fx)
+      call CC_lda_exchange_potential(nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,rho,Cx_choice,doNcentered,Fx)
 
     case default
 
@@ -46,4 +46,4 @@ subroutine unrestricted_lda_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC,aC
 
   end select
 
-end subroutine unrestricted_lda_exchange_potential
+end subroutine lda_exchange_potential

src/eDFT/mgga_correlation_derivative_discontinuity.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_mgga_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
+subroutine mgga_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
 
 ! Compute the correlation MGGA part of the derivative discontinuity
 
@@ -31,4 +31,4 @@ subroutine unrestricted_mgga_correlation_derivative_discontinuity(DFA,nEns,wEns,
 
   end select
  
-end subroutine unrestricted_mgga_correlation_derivative_discontinuity
+end subroutine mgga_correlation_derivative_discontinuity

src/eDFT/mgga_correlation_energy.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_mgga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
+subroutine mgga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
 
 ! Compute unrestricted MGGA correlation energy
 
@@ -33,4 +33,4 @@ subroutine unrestricted_mgga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,d
 
   end select
 
-end subroutine unrestricted_mgga_correlation_energy
+end subroutine mgga_correlation_energy

src/eDFT/mgga_correlation_potential.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_mgga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
+subroutine mgga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
 
 ! Compute unrestricted MGGA correlation potential
 
@@ -35,4 +35,4 @@ subroutine unrestricted_mgga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nB
 
   end select
 
-end subroutine unrestricted_mgga_correlation_potential
+end subroutine mgga_correlation_potential

src/eDFT/mgga_exchange_derivative_discontinuity.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_mgga_exchange_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,drhow,ExDD)
+subroutine mgga_exchange_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,drhow,ExDD)
 
 ! Compute the exchange MGGA part of the derivative discontinuity
 
@@ -33,4 +33,4 @@ subroutine unrestricted_mgga_exchange_derivative_discontinuity(DFA,nEns,wEns,nGr
 
   end select
  
-end subroutine unrestricted_mgga_exchange_derivative_discontinuity
+end subroutine mgga_exchange_derivative_discontinuity

src/eDFT/mgga_exchange_energy.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_mgga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex)
+subroutine mgga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex)
 
 ! Select MGGA exchange functional for energy calculation
 
@@ -29,4 +29,4 @@ subroutine unrestricted_mgga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho
 
   end select
 
-end subroutine unrestricted_mgga_exchange_energy
+end subroutine mgga_exchange_energy

src/eDFT/mgga_exchange_individual_energy.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_mgga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,LZx,Ex)
+subroutine mgga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,LZx,Ex)
 
 ! Compute MGGA exchange energy for individual states
 
@@ -33,4 +33,4 @@ subroutine unrestricted_mgga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weig
 
   end select
 
-end subroutine unrestricted_mgga_exchange_individual_energy
+end subroutine mgga_exchange_individual_energy

src/eDFT/mgga_exchange_potential.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_mgga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
+subroutine mgga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
 
 ! Select MGGA exchange functional for potential calculation
 
@@ -33,4 +33,4 @@ subroutine unrestricted_mgga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,
 
   end select
 
-end subroutine unrestricted_mgga_exchange_potential
+end subroutine mgga_exchange_potential

src/eDFT/print_individual_energy.f90

@@ -1,4 +1,4 @@
-subroutine print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EH,Ex,Ec,Eaux,LZH,LZx,LZc,ExDD,EcDD,E, & 
+subroutine print_individual_energy(nEns,ENuc,Ew,ET,EV,EH,Ex,Ec,Eaux,LZH,LZx,LZc,ExDD,EcDD,E, & 
                                                 Om,OmH,Omx,Omc,Omaux,OmxDD,OmcDD)
 
 ! Print individual energies for eDFT calculation
@@ -243,4 +243,4 @@ subroutine print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EH,Ex,Ec,Eaux
   write(*,'(A60)') '-------------------------------------------------'
   write(*,*)
 
-end subroutine print_unrestricted_individual_energy
+end subroutine print_individual_energy

src/eDFT/xc_potential_grid.f90

@@ -0,0 +1,54 @@
+subroutine xc_potential_grid(nBas,nGrid,AO,rho,Fx,Vxgrid)
+
+
+! Compute the exchange-correlation potential on the grid
+                                                                                                                       
+  implicit none
+  include 'parameters.h'                                                                                               
+
+! Input variables
+
+  integer,intent(in)            :: nBas, nGrid
+  double precision,intent(in)   :: rho(nGrid,nspin)
+  double precision,intent(in)   :: Fx(nBas,nBas,nspin)
+  double precision,intent(in)   :: AO(nBas,nGrid)
+
+! Local variables
+
+  integer                       :: mu,nu
+  integer                       :: ispin,iG
+  double precision              :: r 
+  double precision              :: Fxgrid(nGrid,nspin)
+
+! Output variables
+
+  double precision,intent(out)  :: Vxgrid(nGrid)
+
+! Compute Vx 
+
+  Vxgrid(:) = 0d0
+  Fxgrid(:,:) = 0d0
+ 
+  do iG=1,nGrid 
+    do ispin=1,nspin 
+      do mu=1,nBas
+        do nu=1,nBas
+          r = max(0d0,rho(iG,ispin))
+          if(r > threshold) then
+          Fxgrid(iG,ispin) = Fxgrid(iG,ispin) + AO(mu,iG)*AO(nu,iG)*4d0/3d0*CxLSDA*r**(1d0/3d0) 
+          endif
+        enddo
+      enddo
+    enddo
+  enddo
+
+  Vxgrid(:)=Fxgrid(:,1)+Fxgrid(:,2)
+  open(411, file = 'Vxgrid.dat', status = 'new') 
+  do iG=1,nGrid
+    write(411,*) iG, Vxgrid(iG) 
+  end do 
+  close(411) 
+
+
+end subroutine xc_potential_grid
+