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debug from clotilde for N-centered

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This commit is contained in:
Pierre-Francois Loos 2021-10-13 18:06:16 +02:00
parent ba0e0c1731
commit ab2e798726
3 changed files with 34 additions and 22 deletions
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5
src/eDFT/US51_lda_exchange_individual_energy.f90
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@ -54,9 +54,14 @@ subroutine US51_lda_exchange_individual_energy(nGrid,weight,rhow,rho,doNcentered
enddo enddo
if(doNcentered) then
Exrr = kappa*Exrr Exrr = kappa*Exrr
ExrI = kappa*ExrI ExrI = kappa*ExrI
endif
Ex = Exrr + ExrI + ExrrI Ex = Exrr + ExrI + ExrrI
end subroutine US51_lda_exchange_individual_energy end subroutine US51_lda_exchange_individual_energy

5
src/eDFT/read_options_dft.f90
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@ -137,14 +137,15 @@ subroutine read_options_dft(nBas,method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,
if (doNcentered) then if (doNcentered) then
wEns(1) = 1d0 - wEns(2) - wEns(3) wEns(1) = 1d0 - wEns(2) - wEns(3)
wEns(2) = (nEl(1)/nEl(2))*wEns(2)
wEns(3) = (nEl(1)/nEl(3))*wEns(3)
else else
! wEns(1) = 1d0 - nEl(2)/nEl(1)*wEns(2) - nEl(3)/nEl(1)*wEns(3) ! wEns(1) = 1d0 - nEl(2)/nEl(1)*wEns(2) - nEl(3)/nEl(1)*wEns(3)
wEns(1) = 1d0 - wEns(2) - wEns(3) wEns(1) = 1d0 - wEns(2) - wEns(3)
wEns(2) = nEl(1)/nEl(2)*wEns(2)
wEns(3) = nEl(1)/nEl(3)*wEns(3)
end if end if

26
src/eDFT/unrestricted_individual_energy.f90
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@ -97,11 +97,7 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
do ispin=1,nspin do ispin=1,nspin
do iEns=1,nEns do iEns=1,nEns
if (doNcentered) then
ET(ispin,iEns) = kappa(iEns)*trace_matrix(nBas,matmul(P(:,:,ispin,iEns),T(:,:)))
else
ET(ispin,iEns) = trace_matrix(nBas,matmul(P(:,:,ispin,iEns),T(:,:))) ET(ispin,iEns) = trace_matrix(nBas,matmul(P(:,:,ispin,iEns),T(:,:)))
end if
end do end do
end do end do
@ -111,11 +107,7 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
do iEns=1,nEns do iEns=1,nEns
do ispin=1,nspin do ispin=1,nspin
if (doNcentered) then
EV(ispin,iEns) = kappa(iEns)*trace_matrix(nBas,matmul(P(:,:,ispin,iEns),V(:,:)))
else
EV(ispin,iEns) = trace_matrix(nBas,matmul(P(:,:,ispin,iEns),V(:,:))) EV(ispin,iEns) = trace_matrix(nBas,matmul(P(:,:,ispin,iEns),V(:,:)))
end if
end do end do
end do end do
@ -129,6 +121,21 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
call hartree_coulomb(nBas,Pw(:,:,ispin),ERI,J(:,:,ispin)) call hartree_coulomb(nBas,Pw(:,:,ispin),ERI,J(:,:,ispin))
end do end do
if(doNcentered) then
EJ(1,iEns) = kappa(iEns)*trace_matrix(nBas,matmul(P(:,:,1,iEns),J(:,:,1))) &
-0.5d0*kappa(iEns)*kappa(iEns)*trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,1)))
EJ(2,iEns) = kappa(iEns)*trace_matrix(nBas,matmul(P(:,:,1,iEns),J(:,:,2))) &
+ kappa(iEns)*trace_matrix(nBas,matmul(P(:,:,2,iEns),J(:,:,1))) &
-0.5d0*kappa(iEns)*kappa(iEns)*trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,2))) &
- 0.5d0*kappa(iEns)*kappa(iEns)*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,1)))
EJ(3,iEns) = kappa(iEns)*trace_matrix(nBas,matmul(P(:,:,2,iEns),J(:,:,2))) &
-0.5d0*kappa(iEns)*kappa(iEns)*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,2)))
else
EJ(1,iEns) = trace_matrix(nBas,matmul(P(:,:,1,iEns),J(:,:,1))) & EJ(1,iEns) = trace_matrix(nBas,matmul(P(:,:,1,iEns),J(:,:,1))) &
- 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,1))) - 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,1)))
@ -139,8 +146,7 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
EJ(3,iEns) = trace_matrix(nBas,matmul(P(:,:,2,iEns),J(:,:,2))) & EJ(3,iEns) = trace_matrix(nBas,matmul(P(:,:,2,iEns),J(:,:,2))) &
- 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,2))) - 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,2)))
end if
if(doNcentered) EJ(:,iEns) = kappa(iEns)*EJ(:,iEns)
end do end do