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HF works

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This commit is contained in:
Pierre-Francois Loos 2020-07-06 21:27:28 +02:00
parent b70c4e1f7a
commit cd781a1e11
2 changed files with 31 additions and 33 deletions
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4
input/dft
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@ -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

60
src/eDFT/unrestricted_individual_energy.f90
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@ -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