PTEROSOR/QuAcK
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fixed the wrong-spin removal/addition problem

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This commit is contained in:
Clotilde Marut 2020-07-26 17:56:25 +02:00
parent d1c24948dd
commit 9f34d27502
3 changed files with 17 additions and 17 deletions
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6
input/dft
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@ -21,7 +21,7 @@
# Ensemble weights: wEns(1),...,wEns(nEns-1) # Ensemble weights: wEns(1),...,wEns(nEns-1)
0.00 0.00 0.00 0.00
# Parameters for CC weight-dependent exchange functional # Parameters for CC weight-dependent exchange functional
0.420243 0.0700561 -0.288301 0.420431 0.069097 -0.295049
0.135068 -0.00774769 -0.0278205 0.135075 -0.00770826 -0.028057
# GOK-DFT: maxSCF thresh DIIS n_diis guess_type ortho_type # GOK-DFT: maxSCF thresh DIIS n_diis guess_type ortho_type
32 0.00001 T 5 1 1 500 0.00001 T 5 1 1

12
src/eDFT/unrestricted_auxiliary_energy.f90
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@ -32,19 +32,19 @@ subroutine unrestricted_auxiliary_energy(nBas,nEns,nO,eps,Eaux)
iEns = 2 iEns = 2
Eaux(1,iEns) = sum(eps(1:nO(1),1)) Eaux(2,iEns) = sum(eps(1:nO(2),2))
if(nO(2) > 1) then if(nO(1) > 1) then
Eaux(2,iEns) = sum(eps(1:nO(2)-1,2)) Eaux(1,iEns) = sum(eps(1:nO(1)-1,1))
else else
Eaux(2,iEns) = 0d0 Eaux(1,iEns) = 0d0
end if end if
! (N+1)-electron ground state ! (N+1)-electron ground state
iEns = 3 iEns = 3
Eaux(1,iEns) = sum(eps(1:nO(1)+1,1)) Eaux(2,iEns) = sum(eps(1:nO(2)+1,2))
Eaux(2,iEns) = sum(eps(1:nO(2),2)) Eaux(1,iEns) = sum(eps(1:nO(1),1))
end subroutine unrestricted_auxiliary_energy end subroutine unrestricted_auxiliary_energy

16
src/eDFT/unrestricted_density_matrix.f90
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@ -29,19 +29,19 @@ subroutine unrestricted_density_matrix(nBas,nEns,nO,c,P)
P(:,:,ispin,iEns) = matmul(c(:,1:nO(ispin),ispin),transpose(c(:,1:nO(ispin),ispin))) P(:,:,ispin,iEns) = matmul(c(:,1:nO(ispin),ispin),transpose(c(:,1:nO(ispin),ispin)))
end do end do
! (N-1)-electron state: remove spin-down electrons ! (N-1)-electron state: remove spin-up electrons
iEns = 2 iEns = 2
P(:,:,1,iEns) = matmul(c(:,1:nO(1) ,1),transpose(c(:,1:nO(1) ,1))) P(:,:,2,iEns) = matmul(c(:,1:nO(2),2),transpose(c(:,1:nO(2),2)))
if (nO(2) > 1) then if (nO(1) > 1) then
P(:,:,2,iEns) = matmul(c(:,1:nO(2)-1,2),transpose(c(:,1:nO(2)-1,2))) P(:,:,1,iEns) = matmul(c(:,1:nO(1)-1,1),transpose(c(:,1:nO(1)-1,1)))
else else
P(:,:,2,iEns) = 0.d0 P(:,:,1,iEns) = 0.d0
end if end if
! (N+1)-electron state: remove spin-up electrons ! (N+1)-electron state: remove spin-down electrons
iEns = 3 iEns = 3
P(:,:,1,iEns) = matmul(c(:,1:nO(1)+1,1),transpose(c(:,1:nO(1)+1,1))) P(:,:,2,iEns) = matmul(c(:,1:nO(2)+1,2),transpose(c(:,1:nO(2)+1,2)))
P(:,:,2,iEns) = matmul(c(:,1:nO(2) ,2),transpose(c(:,1:nO(2) ,2))) P(:,:,1,iEns) = matmul(c(:,1:nO(1),1),transpose(c(:,1:nO(1),1)))
end subroutine unrestricted_density_matrix end subroutine unrestricted_density_matrix