HF individual energy working

input/dft

@@ -6,14 +6,14 @@
 # GGA          = 2: B88,G96,PBE
 # MGGA         = 3: 
 # Hybrid       = 4: HF,B3LYP,PBE
-  1 S51
+  4 HF
 # correlation rung: 
 # Hartree      = 0: H
 # LDA          = 1: PW92,VWN3,VWN5,eVWN5
 # GGA          = 2: LYP,PBE
 # MGGA         = 3:
 # Hybrid       = 4: HF,B3LYP,PBE
- 1 VWN5
+ 4 HF
 # quadrature grid SG-n
   0
 # Number of states in ensemble (nEns)
@@ -28,10 +28,10 @@
  1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
  1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
  
- 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
+ 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
  1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
 # Ensemble weights: wEns(1),...,wEns(nEns-1)
- 1.00 0.00 0.00
+ 0.00 0.00 1.00
 # N-centered?
  F   
 # Parameters for CC weight-dependent exchange functional

input/methods

@@ -1,9 +1,9 @@
 # RHF UHF KS MOM 
-  T   F   F  F   
+  F   F   T  F   
 # MP2* MP3 MP2-F12
   F   F   F
 # CCD DCD CCSD CCSD(T) 
-  F   F   T    F
+  F   F   F    F
 # drCCD rCCD lCCD pCCD
   F      F   F    F
 # CIS* CIS(D) CID CISD FCI
@@ -11,11 +11,11 @@
 # RPA* RPAx* ppRPA 
   F   F    F    
 # G0F2* evGF2* qsGF2* G0F3 evGF3
-  T     F     F      F    F
+  F     F     F      F    F
 # G0W0* evGW* qsGW* ufG0W0 ufGW
-  T    F    F       F      F
+  F    F    F       F      F
 # G0T0 evGT qsGT 
-  T    F    F
+  F    F    F
 # MCMP2
   F
 # * unrestricted version available

input/options

@@ -5,7 +5,7 @@
 # CC: maxSCF thresh   DIIS n_diis
       64     0.0000000001  T    5
 # spin: TDA singlet triplet spin_conserved spin_flip 
-         F   T       T       T              T 
+         F   T       F       T              T 
 # GF: maxSCF thresh  DIIS n_diis lin eta renorm 
        256  0.00001 T    5      T    0.00367493  3      
 # GW/GT: maxSCF thresh  DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 

mol/h2.xyz

@@ -1,4 +1,4 @@
 2
  
 H 0. 0. 0.
-H 0. 0. 0.740848
+H 0. -0.740848 0.740848

src/eDFT/unrestricted_correlation_individual_energy.f90

@@ -62,7 +62,7 @@ subroutine unrestricted_correlation_individual_energy(rung,DFA,LDA_centered,nEns
 
     case(4) 
 
-      call print_warning('!!! Individual energies NYI for hybrids !!!')
+      call unrestricted_hybrid_correlation_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,Ec)
 
   end select
  

src/eDFT/unrestricted_exchange_individual_energy.f90

@@ -29,13 +29,6 @@ subroutine unrestricted_exchange_individual_energy(rung,DFA,LDA_centered,nEns,wE
   logical,intent(in)            :: doNcentered
   double precision,intent(in)   :: kappa
 
-! Local variables
-
-  double precision              :: ExLDA
-  double precision              :: ExGGA
-  double precision              :: ExMGGA
-  double precision              :: ExHF
-
 ! Output variables
 
   double precision,intent(out)  :: Ex
@@ -53,32 +46,25 @@ subroutine unrestricted_exchange_individual_energy(rung,DFA,LDA_centered,nEns,wE
     case(1) 
 
       call unrestricted_lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,&
-                                                       rhow,rho,Cx_choice,doNcentered,kappa,ExLDA)
+                                                       rhow,rho,Cx_choice,doNcentered,kappa,Ex)
-
-      Ex = ExLDA
 
 !   GGA functionals
 
     case(2) 
 
-      call unrestricted_gga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,ExGGA)
+      call unrestricted_gga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,Ex)
-
-      Ex = ExGGA
 
 !   MGGA functionals
 
     case(3) 
 
-      call unrestricted_mgga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,ExMGGA)
+      call unrestricted_mgga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,Ex)
-
-      Ex = ExMGGA
 
 !   Hybrid functionals
 
     case(4) 
 
-!     call unrestricted_hybrid_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,nBas,P,FxHF,rho,drho,Ex)
+      call unrestricted_hybrid_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,nBas,ERI,Pw,P,rhow,drhow,rho,drho,Ex)
-      call print_warning('!!! Individual energies NYI for Hybrids !!!')
 
   end select
  

src/eDFT/unrestricted_fock_exchange_individual_energy.f90

@@ -1,6 +1,6 @@
 subroutine unrestricted_fock_exchange_individual_energy(nBas,Pw,P,ERI,Ex)
 
-! Compute the Fock exchange potential
+! Compute the HF individual energy in the unrestricted formalism
 
   implicit none
 
@@ -24,8 +24,9 @@ subroutine unrestricted_fock_exchange_individual_energy(nBas,Pw,P,ERI,Ex)
 
   allocate(Fx(nBas,nBas))
 
-  call unrestricted_fock_exchange_potential(nBas,Pw(:,:),ERI(:,:,:,:),Fx(:,:))
+  call unrestricted_fock_exchange_potential(nBas,Pw,ERI,Fx)
-  Ex =       trace_matrix(nBas,matmul(P(:,:),Fx(:,:))) &
+
-     - 0.5d0*trace_matrix(nBas,matmul(Pw(:,:),Fx(:,:)))
+  Ex =       trace_matrix(nBas,matmul(P ,Fx)) &
+     - 0.5d0*trace_matrix(nBas,matmul(Pw,Fx))
 
 end subroutine unrestricted_fock_exchange_individual_energy

src/eDFT/unrestricted_hybrid_correlation_individual_energy.f90

@@ -0,0 +1,39 @@
+subroutine unrestricted_hybrid_correlation_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,Ec)
+
+! Compute the hybrid correlation energy for individual states
+
+  implicit none
+  include 'parameters.h'
+
+! Input variables
+
+  integer,intent(in)            :: DFA
+  integer,intent(in)            :: nEns
+  double precision,intent(in)   :: wEns(nEns)
+  integer,intent(in)            :: nGrid
+  double precision,intent(in)   :: weight(nGrid)
+  double precision,intent(in)   :: rhow(nGrid)
+  double precision,intent(in)   :: drhow(ncart,nGrid)
+  double precision,intent(in)   :: rho(nGrid)
+  double precision,intent(in)   :: drho(ncart,nGrid)
+
+! Output variables
+
+  double precision              :: Ec(nsp)
+
+! Select correlation functional
+
+  select case (DFA)
+
+    case (1)
+
+      Ec(:) = 0d0
+
+    case default
+
+      call print_warning('!!! Hybrid correlation individual energy not available !!!')
+      stop
+
+  end select
+
+end subroutine unrestricted_hybrid_correlation_individual_energy

src/eDFT/unrestricted_hybrid_exchange_individual_energy.f90

@@ -0,0 +1,44 @@
+subroutine unrestricted_hybrid_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,nBas,ERI,Pw,P,rhow,drhow,rho,drho,Ex)
+
+! Compute the hybrid exchange energy for individual states
+
+  implicit none
+  include 'parameters.h'
+
+! Input variables
+
+  integer,intent(in)            :: DFA
+  integer,intent(in)            :: nEns
+  double precision,intent(in)   :: wEns(nEns)
+  integer,intent(in)            :: nGrid
+  double precision,intent(in)   :: weight(nGrid)
+  double precision,intent(in)   :: rhow(nGrid)
+  double precision,intent(in)   :: drhow(ncart,nGrid)
+  double precision,intent(in)   :: rho(nGrid)
+  double precision,intent(in)   :: drho(ncart,nGrid)
+
+  integer,intent(in)            :: nBas
+  double precision,intent(in)   :: ERI(nBas,nBas,nBas,nBas)
+  double precision,intent(in)   :: Pw(nBas,nBas)
+  double precision,intent(in)   :: P(nBas,nBas)
+
+! Output variables
+
+  double precision              :: Ex
+
+! Select correlation functional
+
+  select case (DFA)
+
+    case (1)
+
+      call unrestricted_fock_exchange_individual_energy(nBas,Pw,P,ERI,Ex)
+
+    case default
+
+      call print_warning('!!! Hybrid exchange individual energy not available !!!')
+      stop
+
+  end select
+
+end subroutine unrestricted_hybrid_exchange_individual_energy