PTEROSOR/QuAcK
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guess mix in eDFT

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This commit is contained in:
Pierre-Francois Loos 2021-01-31 23:24:25 +01:00
parent e1bb48eac8
commit 96e3dfe5e0
8 changed files with 31 additions and 10 deletions
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4
input/options
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@ -1,5 +1,5 @@
# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess
128 0.000001 T 5 1 1 F
128 0.000001 T 5 1 1 T
# MP:
# CC: maxSCF thresh DIIS n_diis
@ -13,6 +13,6 @@
# ACFDT: AC Kx XBS
F F T
# BSE: BSE dBSE dTDA evDyn
T T T F
F T T F
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
1000000 100000 10 0.3 10000 1234 T

2
mol/h2.xyz
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@ -1,4 +1,4 @@
2
H 0.0 0.0 0.0
H 0.0 0.0 0.741
H 0.0 0.0 2.645875

3
src/LR/linear_response_B_pp.f90
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@ -86,4 +86,7 @@ subroutine linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,B_pp)
end if
print*,'B pp-matrix'
call matout(nVV,nOO,B_pp)
end subroutine linear_response_B_pp

3
src/LR/linear_response_C_pp.f90
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@ -96,4 +96,7 @@ subroutine linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,C_pp)
end if
print*,'C pp-matrix'
call matout(nVV,nVV,C_pp)
end subroutine linear_response_C_pp

3
src/LR/linear_response_D_pp.f90
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@ -96,4 +96,7 @@ subroutine linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,D_pp)
end if
print*,'D pp-matrix'
call matout(nOO,nOO,D_pp)
end subroutine linear_response_D_pp

2
src/QuAcK/QuAcK.f90
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@ -316,7 +316,7 @@ program QuAcK
if(doKS) then
call cpu_time(start_KS)
call eDFT(maxSCF_HF,thresh_HF,n_diis_HF,guess_type,nNuc,ZNuc,rNuc,ENuc,nBas,nEl,nC, &
call eDFT(maxSCF_HF,thresh_HF,n_diis_HF,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,nEl,nC, &
nO,nV,nR,nShell,TotAngMomShell,CenterShell,KShell,DShell,ExpShell, &
max_ang_mom,min_exponent,max_exponent,S,T,V,Hc,X,ERI_AO,dipole_int_AO)

7
src/eDFT/eDFT.f90
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@ -1,4 +1,4 @@
subroutine eDFT(maxSCF,thresh,max_diis,guess_type,nNuc,ZNuc,rNuc,ENuc,nBas,nEl,nC,nO,nV,nR, &
subroutine eDFT(maxSCF,thresh,max_diis,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,nEl,nC,nO,nV,nR, &
nShell,TotAngMomShell,CenterShell,KShell,DShell,ExpShell, &
max_ang_mom,min_exponent,max_exponent,S,T,V,Hc,X,ERI,dipole_int)
@ -14,6 +14,7 @@ subroutine eDFT(maxSCF,thresh,max_diis,guess_type,nNuc,ZNuc,rNuc,ENuc,nBas,nEl,n
integer,intent(in) :: maxSCF
integer,intent(in) :: max_diis
integer,intent(in) :: guess_type
logical,intent(in) :: mix
double precision,intent(in) :: thresh
integer,intent(in) :: nNuc
@ -201,13 +202,13 @@ subroutine eDFT(maxSCF,thresh,max_diis,guess_type,nNuc,ZNuc,rNuc,ENuc,nBas,nEl,n
end if
!------------------------------------------------------------------------
! Compute N-centered UKS energy (UNBROKEN)
! Compute N-centered UKS energy
!------------------------------------------------------------------------
if(method == 'eDFT-UKS') then
call cpu_time(start_KS)
call eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight(:),maxSCF,thresh,max_diis,guess_type, &
call eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight(:),maxSCF,thresh,max_diis,guess_type,mix, &
nBas,AO,dAO,S,T,V,Hc,ERI,X,ENuc,Ew,occnum,Cx_choice,doNcentered)
call cpu_time(end_KS)

17
src/eDFT/eDFT_UKS.f90
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@ -1,4 +1,4 @@
subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,maxSCF,thresh,max_diis,guess_type, &
subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,maxSCF,thresh,max_diis,guess_type,mix, &
nBas,AO,dAO,S,T,V,Hc,ERI,X,ENuc,Ew,occnum,Cx_choice,doNcentered)
! Perform unrestricted Kohn-Sham calculation for ensembles
@ -17,6 +17,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
integer,intent(in) :: nGrid
double precision,intent(in) :: weight(nGrid)
integer,intent(in) :: maxSCF,max_diis,guess_type
logical,intent(in) :: mix
double precision,intent(in) :: thresh
integer,intent(in) :: nBas
double precision,intent(in) :: AO(nBas,nGrid)
@ -39,6 +40,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
logical :: LDA_centered = .false.
integer :: nSCF,nBasSq
integer :: n_diis
integer :: nO(nspin)
double precision :: conv
double precision :: rcond(nspin)
double precision :: ET(nspin)
@ -75,7 +77,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
double precision :: E(nEns)
double precision :: Om(nEns)
integer :: ispin,iEns
integer :: ispin,iEns,iBas
! Hello world
@ -136,6 +138,15 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
c(:,:,ispin) = matmul(X(:,:),cp(:,:,ispin))
end do
! Mix guess to enforce symmetry breaking
nO(:) = 0
do ispin=1,nspin
nO(ispin) = int(sum(occnum(:,ispin,1)))
end do
if(mix) call mix_guess(nBas,nO,c)
else if(guess_type == 2) then
do ispin=1,nspin
@ -260,7 +271,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
err(:,:,ispin) = matmul(F(:,:,ispin),matmul(Pw(:,:,ispin),S(:,:))) - matmul(matmul(S(:,:),Pw(:,:,ispin)),F(:,:,ispin))
end do
conv = maxval(abs(err(:,:,:)))
if(nSCF > 1) conv = maxval(abs(err(:,:,:)))
! DIIS extrapolation