diff --git a/input/dft b/input/dft index c936790..9d15b73 100644 --- a/input/dft +++ b/input/dft @@ -6,7 +6,7 @@ # GGA = 2: RB88 # Hybrid = 4 # Hartree-Fock = 666 - 1 US51 + 666 HF # correlation rung: # Hartree = 0 # LDA = 1: RVWN5,RMFL20 @@ -19,7 +19,7 @@ # Number of states in ensemble (nEns) 3 # Ensemble weights: wEns(1),...,wEns(nEns-1) - 1 0.0 + 0.0 0.0 # Parameters for CC weight-dependent exchange functional 0.000000 0.0000000 0.000000 0.000000 0.0000000 0.0000000 diff --git a/src/eDFT/unrestricted_individual_energy.f90 b/src/eDFT/unrestricted_individual_energy.f90 index d18abbe..6655569 100644 --- a/src/eDFT/unrestricted_individual_energy.f90 +++ b/src/eDFT/unrestricted_individual_energy.f90 @@ -118,15 +118,15 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered ! Checking Hartree contributions for each individual states !------------------------------------------------------------------------ - print*,'Hartree contributions for each individual states' - print*,'' - print*,'' - print*,'EJ(aa,1)=',EJ(1,1),'EJ(ab,1)=',EJ(2,1),'EJ(bb,1)=',EJ(3,1) - print*,'' - print*,'EJ(aa,2)=',EJ(1,2),'EJ(ab,2)=',EJ(2,2),'EJ(bb,2)=',EJ(3,2) - print*,'' - print*,'EJ(aa,3)=',EJ(1,3),'EJ(ab,3)=',EJ(2,3),'EJ(bb,3)=',EJ(3,3) - print*,'' +! print*,'Hartree contributions for each individual states' +! print*,'' +! print*,'' +! print*,'EJ(aa,1)=',EJ(1,1),'EJ(ab,1)=',EJ(2,1),'EJ(bb,1)=',EJ(3,1) +! print*,'' +! print*,'EJ(aa,2)=',EJ(1,2),'EJ(ab,2)=',EJ(2,2),'EJ(bb,2)=',EJ(3,2) +! print*,'' +! print*,'EJ(aa,3)=',EJ(1,3),'EJ(ab,3)=',EJ(2,3),'EJ(bb,3)=',EJ(3,3) +! print*,'' !------------------------------------------------------------------------ @@ -144,32 +144,30 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered !------------------------------------------------------------------------ ! Checking exchange contributions for each individual states !------------------------------------------------------------------------ - print*,'' - print*,'' - print*,'Exchange contributions for each individual states' - print*,'' - print*,'' - print*,'Ex(aa,1) =' ,Ex(1,1),'Ex(bb,1) =' ,Ex(2,1) - print*,'' - print*,'Ex(aa,2) =' ,Ex(1,2),'Ex(bb,2) =' ,Ex(2,2) - print*,'' - print*,'Ex(aa,3) =' ,Ex(1,3),'Ex(bb,3) =' ,Ex(2,3) +! print*,'' +! print*,'' +! print*,'Exchange contributions for each individual states' +! print*,'' +! print*,'' +! print*,'Ex(aa,1) =' ,Ex(1,1),'Ex(bb,1) =' ,Ex(2,1) +! print*,'' +! print*,'Ex(aa,2) =' ,Ex(1,2),'Ex(bb,2) =' ,Ex(2,2) +! print*,'' +! print*,'Ex(aa,3) =' ,Ex(1,3),'Ex(bb,3) =' ,Ex(2,3) !------------------------------------------------------------------------ ! Checking number of alpha and beta electrons for each individual states !------------------------------------------------------------------------ - print*,'' - print*,'' - print*,'Checking number of alpha and beta electrons for each individual states' - print*,'' - print*,'' - print*,'nEl(a,1) = ',electron_number(nGrid,weight,rho(:,1,1)),'nEl(b,1) = ',electron_number(nGrid,weight,rho(:,2,1)) - print*,'' - print*,'nEl(a,2) = ',electron_number(nGrid,weight,rho(:,1,2)),'nEl(b,2) = ',electron_number(nGrid,weight,rho(:,2,2)) - print*,'' - print*,'nEl(a,3) = ',electron_number(nGrid,weight,rho(:,1,3)),'nEl(b,3) = ',electron_number(nGrid,weight,rho(:,2,3)) - - +! print*,'' +! print*,'' +! print*,'Checking number of alpha and beta electrons for each individual states' +! print*,'' +! print*,'' +! print*,'nEl(a,1) = ',electron_number(nGrid,weight,rho(:,1,1)),'nEl(b,1) = ',electron_number(nGrid,weight,rho(:,2,1)) +! print*,'' +! print*,'nEl(a,2) = ',electron_number(nGrid,weight,rho(:,1,2)),'nEl(b,2) = ',electron_number(nGrid,weight,rho(:,2,2)) +! print*,'' +! print*,'nEl(a,3) = ',electron_number(nGrid,weight,rho(:,1,3)),'nEl(b,3) = ',electron_number(nGrid,weight,rho(:,2,3)) !------------------------------------------------------------------------ ! Individual correlation energy