PTEROSOR/QuAcK
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workin on restricted

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This commit is contained in:
Pierre-Francois Loos 2020-03-15 16:29:43 +01:00
parent b7474b4a60
commit 3502e5729e
6 changed files with 31 additions and 25 deletions
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2
input/dft
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@ -1,7 +1,7 @@
# Restricted or unrestricted KS calculation
GOK-RKS
# exchange rung: Hartree = 0, LDA = 1 (S51), GGA = 2(G96,B88), hybrid = 4, Hartree-Fock = 666
1 RS51
666 HF
# correlation rung: Hartree = 0, LDA = 1 (W38,VWN5,C16,LF19), GGA = 2(LYP), hybrid = 4(B3LYP), Hartree-Fock = 666
0 HF
# quadrature grid SG-n

26
src/eDFT/GOK_RKS.f90
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@ -1,5 +1,5 @@
subroutine GOK_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thresh,max_diis,guess_type, &
nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,Ew)
subroutine GOK_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thresh, &
max_diis,guess_type,nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,Ew)
! Perform restricted Kohn-Sham calculation for ensembles
@ -206,15 +206,15 @@ subroutine GOK_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thres
rhow(:) = rhow(:) + wEns(iEns)*rho(:,iEns)
end do
if(xc_rung > 1 .and. xc_rung /= 666) then
if(xc_rung > 1) then
! Ground state density
! Compute gradient of the one-electron density
do iEns=1,nEns
call gradient_density(nGrid,nBas,P(:,:,iEns),AO(:,:),dAO(:,:,:),drho(:,:,iEns))
end do
! Weight-dependent one-electron density
! Weight-dependent one-electron density gradient
drhow(:,:) = 0d0
do iEns=1,nEns
@ -234,11 +234,12 @@ subroutine GOK_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thres
! Compute correlation potential
call correlation_potential(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),nBas,AO(:,:),dAO(:,:,:),rhow(:),drhow(:,:),Fc(:,:))
call restricted_correlation_potential(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:), &
nBas,AO(:,:),dAO(:,:,:),rhow(:),drhow(:,:),Fc(:,:))
! Build Fock operator
F(:,:) = Hc(:,:) + J(:,:) + J(:,:) + Fx(:,:) + Fc(:,:)
F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*Fx(:,:) + Fc(:,:)
! Check convergence
@ -275,10 +276,11 @@ subroutine GOK_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thres
call exchange_energy(x_rung,x_DFA,nEns,wEns(:),nGrid,weight(:),nBas, &
Pw(:,:),FxHF(:,:),rhow(:),drhow(:,:),Ex)
Ex = 0.5d0*Ex
! Correlation energy
call correlation_energy(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:),Ec)
call restricted_correlation_energy(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:),Ec)
! Total energy
@ -321,9 +323,9 @@ subroutine GOK_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thres
! Compute individual energies from ensemble energy
!------------------------------------------------------------------------
call individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),nBas, &
AO(:,:),dAO(:,:,:),nO,nV,T(:,:),V(:,:),ERI(:,:,:,:),ENuc, &
Pw(:,:),rhow(:),drhow(:,:),J(:,:),Fx(:,:),FxHF(:,:), &
Fc(:,:),P(:,:,:),rho(:,:),drho(:,:,:),E(:),Om(:))
call restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),nBas, &
AO(:,:),dAO(:,:,:),nO,nV,T(:,:),V(:,:),ERI(:,:,:,:),ENuc, &
Pw(:,:),rhow(:),drhow(:,:),J(:,:),Fx(:,:),FxHF(:,:), &
Fc(:,:),P(:,:,:),rho(:,:),drho(:,:,:),E(:),Om(:))
end subroutine GOK_RKS

2
src/eDFT/eDFT.f90
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@ -138,7 +138,7 @@ program eDFT
call cpu_time(start_KS)
call GOK_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),maxSCF,thresh,max_diis,guess_type, &
nBas,AO(:,:),dAO(:,:,:),nO(:),nV(:),S(:,:),T(:,:),V(:,:),Hc(:,:),ERI(:,:,:,:),X(:,:),ENuc,EKS)
nBas,AO(:,:),dAO(:,:,:),nO(1),nV(1),S(:,:),T(:,:),V(:,:),Hc(:,:),ERI(:,:,:,:),X(:,:),ENuc,EKS)
call cpu_time(end_KS)
t_KS = end_KS - start_KS

16
src/eDFT/gradient_density.f90
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@ -13,7 +13,7 @@ subroutine gradient_density(nGrid,nBas,P,AO,dAO,drho)
integer,intent(in) :: nBas
double precision,intent(in) :: P(nBas,nBas)
double precision,intent(in) :: AO(nBas,nGrid)
double precision,intent(in) :: dAO(3,nBas,nGrid)
double precision,intent(in) :: dAO(ncart,nBas,nGrid)
! Local variables
@ -22,13 +22,13 @@ subroutine gradient_density(nGrid,nBas,P,AO,dAO,drho)
! Output variables
double precision,intent(out) :: drho(3,nGrid)
double precision,intent(out) :: drho(ncart,nGrid)
drho(:,:) = 0d0
do iG=1,nGrid
do mu=1,nBas
do nu=1,nBas
do ixyz=1,3
do ixyz=1,ncart
drho(ixyz,iG) = drho(ixyz,iG) &
+ P(mu,nu)*(dAO(ixyz,mu,iG)*AO(nu,iG) + AO(mu,iG)*dAO(ixyz,nu,iG))
enddo
@ -36,10 +36,10 @@ subroutine gradient_density(nGrid,nBas,P,AO,dAO,drho)
enddo
enddo
do iG=1,nGrid
do ixyz=1,3
if(abs(drho(ixyz,iG)) < thresh) drho(ixyz,iG) = thresh
enddo
enddo
! do iG=1,nGrid
! do ixyz=1,ncart
! if(abs(drho(ixyz,iG)) < thresh) drho(ixyz,iG) = thresh
! enddo
! enddo
end subroutine gradient_density

1
src/eDFT/print_RKS.f90
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@ -43,7 +43,6 @@ subroutine print_RKS(nBas,nO,eps,c,ENuc,ET,EV,EJ,Ex,Ec,Ew)
write(*,'(A40,1X,F16.10,A3)') ' Two-electron energy: ',EJ + Ex + Ec,' au'
write(*,'(A40,1X,F16.10,A3)') ' Coulomb energy: ',EJ,' au'
write(*,'(A40,1X,F16.10,A3)') ' Exchange energy: ',Ex,' au'
write(*,'(A40,1X,F16.10,A3)') ' Exchange energy: ',Ex,' au'
write(*,'(A40,1X,F16.10,A3)') ' Correlation energy: ',Ec,' au'
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A40,1X,F16.10,A3)') ' Electronic energy: ',Ew,' au'

9
src/eDFT/restricted_density_matrix.f90
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@ -29,7 +29,12 @@ subroutine restricted_density_matrix(nBas,nEns,nO,c,P)
! Doubly-excited state density matrix
iEns = 2
P(:,:,iEns) = 2d0*matmul(c(:,1:nO-1),transpose(c(:,1:nO-1))) &
+ 2d0*matmul(c(:,nO+1:nO+1),transpose(c(:,nO+1:nO+1)))
if(nO > 1) then
P(:,:,iEns) = 2d0*matmul(c(:,1:nO-1),transpose(c(:,1:nO-1)))
end if
P(:,:,iEns) = P(:,:,iEns) + 2d0*matmul(c(:,nO+1:nO+1),transpose(c(:,nO+1:nO+1)))
end subroutine restricted_density_matrix