mirror of https://github.com/pfloos/quack
level shift and proper guess
This commit is contained in:
parent
a1e81ab7e5
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03f41ef20c
10
input/dft
10
input/dft
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@ -19,11 +19,11 @@
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# Number of states in ensemble (nEns)
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2
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# occupation numbers
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1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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@ -31,7 +31,7 @@
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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# Ensemble weights: wEns(1),...,wEns(nEns-1)
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0.1 0.0 0.0
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0.0 0.0 0.0
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# Ncentered ?
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F
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# Parameters for CC weight-dependent exchange functional
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@ -11,11 +11,11 @@
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# RPA* RPAx* crRPA ppRPA
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F F F F
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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T F F F F
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F F F F F
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# G0W0* evGW* qsGW* ufG0W0 ufGW
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F F F F F
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T F F F F
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# G0T0 evGT qsGT
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F F F
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T F F
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# MCMP2
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F
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# * unrestricted version available
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@ -1,5 +1,5 @@
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# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess stability
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1024 0.00001 T 5 1 1 T F
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# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess level_shift stability
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256 0.0000001 T 5 2 1 T T F
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# MP:
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# CC: maxSCF thresh DIIS n_diis
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@ -1,4 +1,4 @@
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2
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H 0. 0. 0.
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H 0. 0. 0.741
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H 0. 0. 2.000000
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@ -1,4 +1,5 @@
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subroutine RHF(maxSCF,thresh,max_diis,guess_type,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,T,V,Hc,F,ERI,dipole_int,X,ERHF,e,c,P,Vx)
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subroutine RHF(maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rNuc,ENuc, &
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nBas,nO,S,T,V,Hc,F,ERI,dipole_int,X,ERHF,e,c,P,Vx)
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! Perform restricted Hartree-Fock calculation
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@ -7,8 +8,11 @@ subroutine RHF(maxSCF,thresh,max_diis,guess_type,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,T
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! Input variables
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integer,intent(in) :: maxSCF,max_diis,guess_type
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integer,intent(in) :: maxSCF
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integer,intent(in) :: max_diis
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integer,intent(in) :: guess_type
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double precision,intent(in) :: thresh
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logical,intent(in) :: level_shift
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integer,intent(in) :: nBas
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integer,intent(in) :: nO
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@ -46,7 +50,6 @@ subroutine RHF(maxSCF,thresh,max_diis,guess_type,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,T
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double precision,allocatable :: K(:,:)
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double precision,allocatable :: cp(:,:)
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double precision,allocatable :: Fp(:,:)
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double precision,allocatable :: ON(:)
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! Output variables
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@ -71,30 +74,22 @@ subroutine RHF(maxSCF,thresh,max_diis,guess_type,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,T
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! Memory allocation
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allocate(J(nBas,nBas),K(nBas,nBas),error(nBas,nBas), &
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cp(nBas,nBas),Fp(nBas,nBas),ON(nBas), &
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allocate(J(nBas,nBas),K(nBas,nBas),error(nBas,nBas),cp(nBas,nBas),Fp(nBas,nBas), &
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error_diis(nBasSq,max_diis),F_diis(nBasSq,max_diis))
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! Guess coefficients and eigenvalues
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! Guess coefficients and density matrix
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call mo_guess(nBas,nO,guess_type,S,Hc,ERI,J,K,X,cp,F,Fp,e,c,P)
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! ON(:) = 0d0
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! do i=1,nO
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! ON(i) = 1d0
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! ON(i) = dble(2*i-1)
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! end do
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! call density_matrix(nBas,ON,c,P)
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call mo_guess(nBas,guess_type,S,Hc,X,c)
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P(:,:) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO)))
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! Initialization
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n_diis = 0
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F_diis(:,:) = 0d0
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error_diis(:,:) = 0d0
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Conv = 1d0
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nSCF = 0
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rcond = 0d0
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Conv = 1d0
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n_diis = 0
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nSCF = 0
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rcond = 0d0
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!------------------------------------------------------------------------
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! Main SCF loop
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@ -123,17 +118,25 @@ subroutine RHF(maxSCF,thresh,max_diis,guess_type,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,T
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! Check convergence
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error = matmul(F,matmul(P,S)) - matmul(matmul(S,P),F)
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Conv = maxval(abs(error))
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Conv = maxval(abs(error))
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! DIIS extrapolation
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n_diis = min(n_diis+1,max_diis)
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if(abs(rcond) > 1d-7) then
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if(abs(rcond) > 1d-15) then
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call DIIS_extrapolation(rcond,nBasSq,nBasSq,n_diis,error_diis,F_diis,error,F)
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else
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n_diis = 0
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end if
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! Level-shifting
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if(level_shift .and. Conv > thresh) call level_shifting(nBas,nO,S,c,F)
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! Diagonalize Fock matrix
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Fp = matmul(transpose(X),matmul(F,X))
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@ -144,14 +147,12 @@ subroutine RHF(maxSCF,thresh,max_diis,guess_type,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,T
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! Density matrix
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P(:,:) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO)))
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! call density_matrix(nBas,ON,c,P)
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! Compute HF energy
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ERHF = trace_matrix(nBas,matmul(P,Hc)) &
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+ 0.5d0*trace_matrix(nBas,matmul(P,J)) &
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+ 0.25d0*trace_matrix(nBas,matmul(P,K))
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ERHF = trace_matrix(nBas,matmul(P,Hc)) &
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+ 0.5d0*trace_matrix(nBas,matmul(P,J)) &
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+ 0.25d0*trace_matrix(nBas,matmul(P,K))
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! Compute HOMO-LUMO gap
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@ -1,4 +1,5 @@
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subroutine UHF(maxSCF,thresh,max_diis,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,T,V,Hc,ERI,dipole_int,X,EUHF,e,c,P,Vx)
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subroutine UHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
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nBas,nO,S,T,V,Hc,ERI,dipole_int,X,EUHF,e,c,P,Vx)
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! Perform unrestricted Hartree-Fock calculation
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@ -11,6 +12,7 @@ subroutine UHF(maxSCF,thresh,max_diis,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,nO
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integer,intent(in) :: max_diis
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integer,intent(in) :: guess_type
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logical,intent(in) :: mix
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logical,intent(in) :: level_shift
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double precision,intent(in) :: thresh
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integer,intent(in) :: nBas
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@ -79,22 +81,12 @@ subroutine UHF(maxSCF,thresh,max_diis,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,nO
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K(nBas,nBas,nspin),err(nBas,nBas,nspin),cp(nBas,nBas,nspin), &
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err_diis(nBasSq,max_diis,nspin),F_diis(nBasSq,max_diis,nspin))
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! Guess coefficients and eigenvalues
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! Guess coefficients and demsity matrices
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if(guess_type == 1) then
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F(:,:,:) = 0d0
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do ispin=1,nspin
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F(:,:,ispin) = Hc(:,:)
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end do
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else if(guess_type == 2) then
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do ispin=1,nspin
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call random_number(F(:,:,ispin))
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end do
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end if
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do ispin=1,nspin
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call mo_guess(nBas,guess_type,S,Hc,X,c(:,:,ispin))
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P(:,:,ispin) = matmul(c(:,1:nO(ispin),ispin),transpose(c(:,1:nO(ispin),ispin)))
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end do
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! Initialization
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@ -179,13 +171,28 @@ subroutine UHF(maxSCF,thresh,max_diis,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,nO
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! DIIS extrapolation
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n_diis = min(n_diis+1,max_diis)
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if(minval(rcond(:)) > 1d-7) then
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if(minval(rcond(:)) > 1d-15) then
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do ispin=1,nspin
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if(nO(ispin) > 1) call DIIS_extrapolation(rcond(ispin),nBasSq,nBasSq,n_diis,err_diis(:,1:n_diis,ispin), &
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F_diis(:,1:n_diis,ispin),err(:,:,ispin),F(:,:,ispin))
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end do
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else
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n_diis = 0
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end if
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! Level-shifting
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if(level_shift .and. Conv > thresh) then
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do ispin=1,nspin
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call level_shifting(nBas,nO(ispin),S,c(:,:,ispin),F(:,:,ispin))
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end do
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end if
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!------------------------------------------------------------------------
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@ -0,0 +1,33 @@
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subroutine core_guess(nBas,Hc,X,c)
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! Core guess of the molecular orbitals for HF calculation
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implicit none
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! Input variables
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integer,intent(in) :: nBas
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double precision,intent(in) :: Hc(nBas,nBas)
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double precision,intent(in) :: X(nBas,nBas)
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! Local variables
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double precision,allocatable :: cp(:,:)
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double precision,allocatable :: e(:)
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! Output variables
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double precision,intent(out) :: c(nBas,nBas)
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! Memory allocation
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allocate(cp(nBas,nBas),e(nBas))
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! Core guess
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cp(:,:) = matmul(transpose(X(:,:)),matmul(Hc(:,:),X(:,:)))
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call diagonalize_matrix(nBas,cp,e)
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c(:,:) = matmul(X(:,:),cp(:,:))
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end subroutine
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@ -1,47 +1,39 @@
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subroutine huckel_guess(nBas,nO,S,Hc,ERI,J,K,X,cp,F,Fp,e,c,P)
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subroutine huckel_guess(nBas,S,Hc,X,c)
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! Hickel guess of the molecular orbitals for HF calculation
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! Hickel guess
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implicit none
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! Input variables
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integer,intent(in) :: nBas
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integer,intent(in) :: nO
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double precision,intent(in) :: S(nBas,nBas)
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double precision,intent(in) :: Hc(nBas,nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(inout):: J(nBas,nBas)
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double precision,intent(inout):: K(nBas,nBas)
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double precision,intent(in) :: X(nBas,nBas)
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double precision,intent(inout):: cp(nBas,nBas)
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double precision,intent(inout):: F(nBas,nBas)
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double precision,intent(inout):: Fp(nBas,nBas)
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double precision,intent(inout):: e(nBas)
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double precision,intent(inout):: P(nBas,nBas)
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! Local variables
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integer :: mu,nu
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double precision :: a
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double precision,allocatable :: F(:,:)
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! Output variables
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double precision,intent(out) :: c(nBas,nBas)
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! Memory allocation
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allocate(F(nBas,nBas))
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! Extended Huckel parameter
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a = 1.75d0
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Fp(:,:) = matmul(transpose(X(:,:)),matmul(Hc(:,:),X(:,:)))
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cp(:,:) = Fp(:,:)
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call diagonalize_matrix(nBas,cp,e)
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c(:,:) = matmul(X(:,:),cp(:,:))
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call Coulomb_matrix_AO_basis(nBas,P,ERI,J)
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call exchange_matrix_AO_basis(nBas,P,ERI,K)
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F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:)
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! GWH approximation
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do mu=1,nBas
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F(mu,mu) = Hc(mu,mu)
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do nu=mu+1,nBas
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F(mu,nu) = 0.5d0*a*S(mu,nu)*(Hc(mu,mu) + Hc(nu,nu))
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@ -50,9 +42,6 @@ subroutine huckel_guess(nBas,nO,S,Hc,ERI,J,K,X,cp,F,Fp,e,c,P)
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enddo
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enddo
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Fp(:,:) = matmul(transpose(X(:,:)),matmul(F(:,:),X(:,:)))
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cp(:,:) = Fp(:,:)
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call diagonalize_matrix(nBas,cp,e)
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c(:,:) = matmul(X(:,:),cp(:,:))
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call core_guess(nBas,F,X,c)
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end subroutine
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@ -1,4 +1,4 @@
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subroutine mo_guess(nBas,nO,guess_type,S,Hc,ERI,J,K,X,cp,F,Fp,e,c,P)
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subroutine mo_guess(nBas,guess_type,S,Hc,X,c)
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! Guess of the molecular orbitals for HF calculation
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@ -7,19 +7,10 @@ subroutine mo_guess(nBas,nO,guess_type,S,Hc,ERI,J,K,X,cp,F,Fp,e,c,P)
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! Input variables
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integer,intent(in) :: nBas
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integer,intent(in) :: nO
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integer,intent(in) :: guess_type
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double precision,intent(in) :: S(nBas,nBas)
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double precision,intent(in) :: Hc(nBas,nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(inout):: J(nBas,nBas)
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double precision,intent(inout):: K(nBas,nBas)
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double precision,intent(in) :: X(nBas,nBas)
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double precision,intent(inout):: cp(nBas,nBas)
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double precision,intent(inout):: F(nBas,nBas)
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double precision,intent(inout):: Fp(nBas,nBas)
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double precision,intent(inout):: e(nBas)
|
||||
double precision,intent(inout):: P(nBas,nBas)
|
||||
|
||||
! Local variables
|
||||
|
||||
|
|
@ -31,14 +22,11 @@ subroutine mo_guess(nBas,nO,guess_type,S,Hc,ERI,J,K,X,cp,F,Fp,e,c,P)
|
|||
|
||||
if(guess_type == 1) then
|
||||
|
||||
Fp = matmul(transpose(X),matmul(Hc,X))
|
||||
cp(:,:) = Fp(:,:)
|
||||
call diagonalize_matrix(nBas,cp,e)
|
||||
c = matmul(X,cp)
|
||||
call core_guess(nBas,Hc,X,c)
|
||||
|
||||
elseif(guess_type == 2) then
|
||||
|
||||
call huckel_guess(nBas,nO,S,Hc,ERI,J,K,X,cp,F,Fp,e,c,P)
|
||||
call huckel_guess(nBas,S,Hc,X,c)
|
||||
|
||||
elseif(guess_type == 3) then
|
||||
|
||||
|
|
@ -51,6 +39,4 @@ subroutine mo_guess(nBas,nO,guess_type,S,Hc,ERI,J,K,X,cp,F,Fp,e,c,P)
|
|||
|
||||
endif
|
||||
|
||||
P(:,:) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO)))
|
||||
|
||||
end subroutine
|
||||
|
|
|
|||
|
|
@ -112,7 +112,7 @@ program QuAcK
|
|||
|
||||
integer :: maxSCF_HF,n_diis_HF
|
||||
double precision :: thresh_HF
|
||||
logical :: DIIS_HF,guess_type,ortho_type,mix
|
||||
logical :: DIIS_HF,guess_type,ortho_type,mix,level_shift
|
||||
|
||||
integer :: maxSCF_CC,n_diis_CC
|
||||
double precision :: thresh_CC
|
||||
|
|
@ -180,15 +180,15 @@ program QuAcK
|
|||
|
||||
! Read options for methods
|
||||
|
||||
call read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_type,mix,dostab, &
|
||||
maxSCF_CC,thresh_CC,DIIS_CC,n_diis_CC, &
|
||||
TDA,singlet,triplet,spin_conserved,spin_flip, &
|
||||
maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,eta_GF,renormGF,regGF, &
|
||||
maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,linGW,eta_GW,regGW, &
|
||||
COHSEX,SOSEX,TDA_W,G0W,GW0, &
|
||||
maxSCF_GT,thresh_GT,DIIS_GT,n_diis_GT,linGT,eta_GT,regGT,TDA_T, &
|
||||
doACFDT,exchange_kernel,doXBS, &
|
||||
BSE,dBSE,dTDA,evDyn, &
|
||||
call read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_type,mix,level_shift,dostab, &
|
||||
maxSCF_CC,thresh_CC,DIIS_CC,n_diis_CC, &
|
||||
TDA,singlet,triplet,spin_conserved,spin_flip, &
|
||||
maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,eta_GF,renormGF,regGF, &
|
||||
maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,linGW,eta_GW,regGW, &
|
||||
COHSEX,SOSEX,TDA_W,G0W,GW0, &
|
||||
maxSCF_GT,thresh_GT,DIIS_GT,n_diis_GT,linGT,eta_GT,regGT,TDA_T, &
|
||||
doACFDT,exchange_kernel,doXBS, &
|
||||
BSE,dBSE,dTDA,evDyn, &
|
||||
nMC,nEq,nWalk,dt,nPrint,iSeed,doDrift)
|
||||
|
||||
! Weird stuff
|
||||
|
|
@ -292,7 +292,7 @@ program QuAcK
|
|||
end if
|
||||
|
||||
call cpu_time(start_HF)
|
||||
call RHF(maxSCF_HF,thresh_HF,n_diis_HF,guess_type,nNuc,ZNuc,rNuc,ENuc, &
|
||||
call RHF(maxSCF_HF,thresh_HF,n_diis_HF,guess_type,level_shift,nNuc,ZNuc,rNuc,ENuc, &
|
||||
nBas,nO,S,T,V,Hc,F_AO,ERI_AO,dipole_int_AO,X,ERHF,eHF,cHF,PHF,Vxc)
|
||||
call cpu_time(end_HF)
|
||||
|
||||
|
|
@ -312,7 +312,7 @@ program QuAcK
|
|||
unrestricted = .true.
|
||||
|
||||
call cpu_time(start_HF)
|
||||
call UHF(maxSCF_HF,thresh_HF,n_diis_HF,guess_type,mix,nNuc,ZNuc,rNuc,ENuc, &
|
||||
call UHF(maxSCF_HF,thresh_HF,n_diis_HF,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
|
||||
nBas,nO,S,T,V,Hc,ERI_AO,dipole_int_AO,X,EUHF,eHF,cHF,PHF,Vxc)
|
||||
call cpu_time(end_HF)
|
||||
|
||||
|
|
@ -332,7 +332,7 @@ program QuAcK
|
|||
unrestricted = .true.
|
||||
|
||||
call cpu_time(start_KS)
|
||||
call eDFT(maxSCF_HF,thresh_HF,n_diis_HF,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,nEl,nC, &
|
||||
call eDFT(maxSCF_HF,thresh_HF,n_diis_HF,guess_type,mix,level_shift,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,EUHF,eHF,cHF,PHF,Vxc)
|
||||
|
||||
|
|
|
|||
|
|
@ -1,12 +1,12 @@
|
|||
subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_type,mix,dostab, &
|
||||
maxSCF_CC,thresh_CC,DIIS_CC,n_diis_CC, &
|
||||
TDA,singlet,triplet,spin_conserved,spin_flip, &
|
||||
maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,eta_GF,renormGF,regGF, &
|
||||
maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,linGW,eta_GW,regGW, &
|
||||
COHSEX,SOSEX,TDA_W,G0W,GW0, &
|
||||
maxSCF_GT,thresh_GT,DIIS_GT,n_diis_GT,linGT,eta_GT,regGT,TDA_T, &
|
||||
doACFDT,exchange_kernel,doXBS, &
|
||||
BSE,dBSE,dTDA,evDyn, &
|
||||
subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_type,mix,level_shift,dostab, &
|
||||
maxSCF_CC,thresh_CC,DIIS_CC,n_diis_CC, &
|
||||
TDA,singlet,triplet,spin_conserved,spin_flip, &
|
||||
maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,eta_GF,renormGF,regGF, &
|
||||
maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,linGW,eta_GW,regGW, &
|
||||
COHSEX,SOSEX,TDA_W,G0W,GW0, &
|
||||
maxSCF_GT,thresh_GT,DIIS_GT,n_diis_GT,linGT,eta_GT,regGT,TDA_T, &
|
||||
doACFDT,exchange_kernel,doXBS, &
|
||||
BSE,dBSE,dTDA,evDyn, &
|
||||
nMC,nEq,nWalk,dt,nPrint,iSeed,doDrift)
|
||||
|
||||
! Read desired methods
|
||||
|
|
@ -22,6 +22,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
|
|||
integer,intent(out) :: guess_type
|
||||
integer,intent(out) :: ortho_type
|
||||
logical,intent(out) :: mix
|
||||
logical,intent(out) :: level_shift
|
||||
logical,intent(out) :: dostab
|
||||
|
||||
integer,intent(out) :: maxSCF_CC
|
||||
|
|
@ -100,14 +101,16 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
|
|||
guess_type = 1
|
||||
ortho_type = 1
|
||||
mix = .false.
|
||||
level_shift = .false.
|
||||
dostab = .false.
|
||||
|
||||
read(1,*)
|
||||
read(1,*) maxSCF_HF,thresh_HF,answer1,n_diis_HF,guess_type,ortho_type,answer2,answer3
|
||||
read(1,*) maxSCF_HF,thresh_HF,answer1,n_diis_HF,guess_type,ortho_type,answer2,answer3,answer4
|
||||
|
||||
if(answer1 == 'T') DIIS_HF = .true.
|
||||
if(answer2 == 'T') mix = .true.
|
||||
if(answer3 == 'T') dostab = .true.
|
||||
if(answer1 == 'T') DIIS_HF = .true.
|
||||
if(answer2 == 'T') mix = .true.
|
||||
if(answer3 == 'T') level_shift = .true.
|
||||
if(answer4 == 'T') dostab = .true.
|
||||
|
||||
if(.not.DIIS_HF) n_diis_HF = 1
|
||||
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,maxSCF,thresh,max_diis,guess_type,mix, &
|
||||
nNuc,ZNuc,rNuc,ENuc,nBas,AO,dAO,S,T,V,Hc,ERI,dipole_int,X,occnum,Cx_choice,doNcentered,Ew,eKS,c,Pw,Vxc)
|
||||
subroutine UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,maxSCF,thresh,max_diis,guess_type,mix,level_shift, &
|
||||
nNuc,ZNuc,rNuc,ENuc,nBas,AO,dAO,S,T,V,Hc,ERI,dipole_int,X,occnum,Cx_choice,doNcentered,Ew,eKS,c,Pw,Vxc)
|
||||
|
||||
! Perform unrestricted Kohn-Sham calculation for ensembles
|
||||
|
||||
|
|
@ -20,6 +20,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,max
|
|||
integer,intent(in) :: max_diis
|
||||
integer,intent(in) :: guess_type
|
||||
logical,intent(in) :: mix
|
||||
logical,intent(in) :: level_shift
|
||||
double precision,intent(in) :: thresh
|
||||
integer,intent(in) :: nBas
|
||||
double precision,intent(in) :: AO(nBas,nGrid)
|
||||
|
|
@ -45,12 +46,11 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,max
|
|||
|
||||
integer :: xc_rung
|
||||
logical :: LDA_centered = .false.
|
||||
logical :: do_level_shift = .false.
|
||||
integer :: nSCF
|
||||
integer :: nBasSq
|
||||
integer :: n_diis
|
||||
integer :: nO(nspin)
|
||||
double precision :: conv
|
||||
integer :: nO(nspin,nEns)
|
||||
double precision :: Conv
|
||||
double precision :: rcond(nspin)
|
||||
double precision :: ET(nspin)
|
||||
double precision :: EV(nspin)
|
||||
|
|
@ -119,42 +119,23 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,max
|
|||
|
||||
! Guess coefficients and eigenvalues
|
||||
|
||||
nO(:) = 0
|
||||
do ispin=1,nspin
|
||||
nO(ispin) = int(sum(occnum(:,ispin,1)))
|
||||
end do
|
||||
|
||||
do ispin=1,nspin
|
||||
call mo_guess(nBas,nO(ispin),guess_type,S,Hc,ERI,J(:,:,ispin),Fx(:,:,ispin),X,cp(:,:,ispin),F(:,:,ispin), &
|
||||
Fp(:,:,ispin),eKS(:,ispin),c(:,:,ispin),Pw(:,:,ispin))
|
||||
nO(:,:) = 0
|
||||
do iEns=1,nEns
|
||||
do ispin=1,nspin
|
||||
nO(ispin,iEns) = int(sum(occnum(:,ispin,iEns)))
|
||||
end do
|
||||
end do
|
||||
|
||||
if(mix) call mix_guess(nBas,nO,c)
|
||||
do ispin=1,nspin
|
||||
call mo_guess(nBas,guess_type,S,Hc,X,c(:,:,ispin))
|
||||
end do
|
||||
|
||||
! if(guess_type == 1) then
|
||||
! Mix guess for UHF solution in singlet states
|
||||
|
||||
! do ispin=1,nspin
|
||||
! cp(:,:,ispin) = matmul(transpose(X(:,:)),matmul(Hc(:,:),X(:,:)))
|
||||
! call diagonalize_matrix(nBas,cp(:,:,ispin),eKS(:,ispin))
|
||||
! c(:,:,ispin) = matmul(X(:,:),cp(:,:,ispin))
|
||||
! end do
|
||||
|
||||
! ! Mix guess to enforce symmetry breaking
|
||||
|
||||
! if(mix) call mix_guess(nBas,nO,c)
|
||||
|
||||
! else if(guess_type == 2) then
|
||||
|
||||
! do ispin=1,nspin
|
||||
! call random_number(F(:,:,ispin))
|
||||
! end do
|
||||
|
||||
! else
|
||||
|
||||
! print*,'Wrong guess option'
|
||||
! stop
|
||||
|
||||
! end if
|
||||
if(mix) then
|
||||
write(*,*) '!! guess mixing disabled in UKS !!'
|
||||
write(*,*)
|
||||
end if
|
||||
|
||||
! Initialization
|
||||
|
||||
|
|
@ -184,7 +165,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,max
|
|||
'|','#','|','E(KS)','|','Ex(KS)','|','Ec(KS)','|','Conv','|','nEl','|'
|
||||
write(*,*)'------------------------------------------------------------------------------------------'
|
||||
|
||||
do while(conv > thresh .and. nSCF < maxSCF)
|
||||
do while(Conv > thresh .and. nSCF < maxSCF)
|
||||
|
||||
! Increment
|
||||
|
||||
|
|
@ -273,18 +254,8 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,max
|
|||
err(:,:,ispin) = matmul(F(:,:,ispin),matmul(Pw(:,:,ispin),S(:,:))) - matmul(matmul(S(:,:),Pw(:,:,ispin)),F(:,:,ispin))
|
||||
end do
|
||||
|
||||
if(nSCF > 1) conv = maxval(abs(err(:,:,:)))
|
||||
if(nSCF > 1) Conv = maxval(abs(err(:,:,:)))
|
||||
|
||||
! Level-shifting
|
||||
|
||||
if(do_level_shift) then
|
||||
|
||||
do ispin=1,nspin
|
||||
call level_shifting(nBas,nO(ispin),S,c,F(:,:,ispin))
|
||||
end do
|
||||
|
||||
end if
|
||||
|
||||
! DIIS extrapolation
|
||||
|
||||
n_diis = min(n_diis+1,max_diis)
|
||||
|
|
@ -302,6 +273,16 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,max
|
|||
|
||||
end do
|
||||
|
||||
! Level-shifting
|
||||
|
||||
if(level_shift .and. Conv > thresh) then
|
||||
|
||||
do ispin=1,nspin
|
||||
call level_shifting(nBas,maxval(nO(ispin,:)),S,c,F(:,:,ispin))
|
||||
end do
|
||||
|
||||
end if
|
||||
|
||||
! Transform Fock matrix in orthogonal basis
|
||||
|
||||
do ispin=1,nspin
|
||||
|
|
@ -366,7 +347,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,max
|
|||
! Dump results
|
||||
|
||||
write(*,'(1X,A1,1X,I3,1X,A1,1X,F16.10,1X,A1,1X,F16.10,1X,A1,1X,F16.10,1X,A1,1X,F10.6,1X,A1,1X,F10.6,1X,A1,1X)') &
|
||||
'|',nSCF,'|',Ew + ENuc,'|',sum(Ex(:)),'|',sum(Ec(:)),'|',conv,'|',sum(nEl(:)),'|'
|
||||
'|',nSCF,'|',Ew + ENuc,'|',sum(Ex(:)),'|',sum(Ec(:)),'|',Conv,'|',sum(nEl(:)),'|'
|
||||
|
||||
end do
|
||||
write(*,*)'------------------------------------------------------------------------------------------'
|
||||
|
|
@ -405,4 +386,4 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,max
|
|||
call individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas, &
|
||||
AO,dAO,T,V,ERI,ENuc,eKS,Pw,rhow,drhow,J,Fx,FxHF,Fc,P,rho,drho,occnum,Cx_choice,doNcentered,Ew)
|
||||
|
||||
end subroutine eDFT_UKS
|
||||
end subroutine UKS
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine eDFT(maxSCF,thresh,max_diis,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,nEl,nC,nO,nV,nR, &
|
||||
subroutine eDFT(maxSCF,thresh,max_diis,guess_type,mix,level_shift,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,Ew,eKS,cKS,PKS,Vxc)
|
||||
|
||||
|
|
@ -15,6 +15,7 @@ subroutine eDFT(maxSCF,thresh,max_diis,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,n
|
|||
integer,intent(in) :: max_diis
|
||||
integer,intent(in) :: guess_type
|
||||
logical,intent(in) :: mix
|
||||
logical,intent(in) :: level_shift
|
||||
double precision,intent(in) :: thresh
|
||||
|
||||
integer,intent(in) :: nNuc
|
||||
|
|
@ -165,8 +166,9 @@ subroutine eDFT(maxSCF,thresh,max_diis,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,n
|
|||
end do
|
||||
|
||||
call cpu_time(start_KS)
|
||||
call eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC(1:nCC,1:nEns-1),nGrid,weight,maxSCF,thresh,max_diis,guess_type,mix, &
|
||||
nNuc,ZNuc,rNuc,ENuc,nBas,AO,dAO,S,T,V,Hc,ERI,dipole_int,X,occnum,Cx_choice,doNcentered,Ew,eKS,cKS,PKS,Vxc)
|
||||
call UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC(1:nCC,1:nEns-1),nGrid,weight, &
|
||||
maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
|
||||
nBas,AO,dAO,S,T,V,Hc,ERI,dipole_int,X,occnum,Cx_choice,doNcentered,Ew,eKS,cKS,PKS,Vxc)
|
||||
call cpu_time(end_KS)
|
||||
|
||||
t_KS = end_KS - start_KS
|
||||
|
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@ -182,8 +184,9 @@ subroutine eDFT(maxSCF,thresh,max_diis,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,n
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if(method == 'eDFT-UKS') then
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call cpu_time(start_KS)
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call eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC(1:nCC,1:nEns-1),nGrid,weight,maxSCF,thresh,max_diis,guess_type,mix, &
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nNuc,ZNuc,rNuc,ENuc,nBas,AO,dAO,S,T,V,Hc,ERI,dipole_int,X,occnum,Cx_choice,doNcentered,Ew,eKS,cKS,PKS,Vxc)
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call UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC(1:nCC,1:nEns-1),nGrid,weight, &
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maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
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nBas,AO,dAO,S,T,V,Hc,ERI,dipole_int,X,occnum,Cx_choice,doNcentered,Ew,eKS,cKS,PKS,Vxc)
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call cpu_time(end_KS)
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t_KS = end_KS - start_KS
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|
|
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Reference in New Issue