mirror of
https://github.com/pfloos/quack
synced 2024-11-07 06:33:55 +01:00
level shift and proper guess
This commit is contained in:
parent
a1e81ab7e5
commit
03f41ef20c
10
input/dft
10
input/dft
@ -19,11 +19,11 @@
|
||||
# Number of states in ensemble (nEns)
|
||||
2
|
||||
# occupation numbers
|
||||
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
|
||||
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
|
||||
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
|
||||
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
|
||||
|
||||
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
|
||||
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
|
||||
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
|
||||
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
|
||||
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
@ -31,7 +31,7 @@
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
# Ensemble weights: wEns(1),...,wEns(nEns-1)
|
||||
0.1 0.0 0.0
|
||||
0.0 0.0 0.0
|
||||
# Ncentered ?
|
||||
F
|
||||
# Parameters for CC weight-dependent exchange functional
|
||||
|
||||
@ -11,11 +11,11 @@
|
||||
# RPA* RPAx* crRPA ppRPA
|
||||
F F F F
|
||||
# G0F2* evGF2* qsGF2* G0F3 evGF3
|
||||
T F F F F
|
||||
# G0W0* evGW* qsGW* ufG0W0 ufGW
|
||||
F F F F F
|
||||
# G0W0* evGW* qsGW* ufG0W0 ufGW
|
||||
T F F F F
|
||||
# G0T0 evGT qsGT
|
||||
F F F
|
||||
T F F
|
||||
# MCMP2
|
||||
F
|
||||
# * unrestricted version available
|
||||
|
||||
@ -1,5 +1,5 @@
|
||||
# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess stability
|
||||
1024 0.00001 T 5 1 1 T F
|
||||
# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess level_shift stability
|
||||
256 0.0000001 T 5 2 1 T T F
|
||||
# MP:
|
||||
|
||||
# CC: maxSCF thresh DIIS n_diis
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
2
|
||||
|
||||
H 0. 0. 0.
|
||||
H 0. 0. 0.741
|
||||
H 0. 0. 2.000000
|
||||
|
||||
@ -1,4 +1,5 @@
|
||||
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)
|
||||
subroutine RHF(maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rNuc,ENuc, &
|
||||
nBas,nO,S,T,V,Hc,F,ERI,dipole_int,X,ERHF,e,c,P,Vx)
|
||||
|
||||
! Perform restricted Hartree-Fock calculation
|
||||
|
||||
@ -7,8 +8,11 @@ subroutine RHF(maxSCF,thresh,max_diis,guess_type,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,T
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: maxSCF,max_diis,guess_type
|
||||
integer,intent(in) :: maxSCF
|
||||
integer,intent(in) :: max_diis
|
||||
integer,intent(in) :: guess_type
|
||||
double precision,intent(in) :: thresh
|
||||
logical,intent(in) :: level_shift
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nO
|
||||
@ -46,7 +50,6 @@ subroutine RHF(maxSCF,thresh,max_diis,guess_type,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,T
|
||||
double precision,allocatable :: K(:,:)
|
||||
double precision,allocatable :: cp(:,:)
|
||||
double precision,allocatable :: Fp(:,:)
|
||||
double precision,allocatable :: ON(:)
|
||||
|
||||
! Output variables
|
||||
|
||||
@ -71,28 +74,20 @@ subroutine RHF(maxSCF,thresh,max_diis,guess_type,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,T
|
||||
|
||||
! Memory allocation
|
||||
|
||||
allocate(J(nBas,nBas),K(nBas,nBas),error(nBas,nBas), &
|
||||
cp(nBas,nBas),Fp(nBas,nBas),ON(nBas), &
|
||||
allocate(J(nBas,nBas),K(nBas,nBas),error(nBas,nBas),cp(nBas,nBas),Fp(nBas,nBas), &
|
||||
error_diis(nBasSq,max_diis),F_diis(nBasSq,max_diis))
|
||||
|
||||
! Guess coefficients and eigenvalues
|
||||
! Guess coefficients and density matrix
|
||||
|
||||
call mo_guess(nBas,nO,guess_type,S,Hc,ERI,J,K,X,cp,F,Fp,e,c,P)
|
||||
|
||||
! ON(:) = 0d0
|
||||
! do i=1,nO
|
||||
! ON(i) = 1d0
|
||||
! ON(i) = dble(2*i-1)
|
||||
! end do
|
||||
|
||||
! call density_matrix(nBas,ON,c,P)
|
||||
call mo_guess(nBas,guess_type,S,Hc,X,c)
|
||||
P(:,:) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO)))
|
||||
|
||||
! Initialization
|
||||
|
||||
n_diis = 0
|
||||
F_diis(:,:) = 0d0
|
||||
error_diis(:,:) = 0d0
|
||||
Conv = 1d0
|
||||
n_diis = 0
|
||||
nSCF = 0
|
||||
rcond = 0d0
|
||||
|
||||
@ -128,12 +123,20 @@ subroutine RHF(maxSCF,thresh,max_diis,guess_type,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,T
|
||||
! DIIS extrapolation
|
||||
|
||||
n_diis = min(n_diis+1,max_diis)
|
||||
if(abs(rcond) > 1d-7) then
|
||||
if(abs(rcond) > 1d-15) then
|
||||
|
||||
call DIIS_extrapolation(rcond,nBasSq,nBasSq,n_diis,error_diis,F_diis,error,F)
|
||||
|
||||
else
|
||||
|
||||
n_diis = 0
|
||||
|
||||
end if
|
||||
|
||||
! Level-shifting
|
||||
|
||||
if(level_shift .and. Conv > thresh) call level_shifting(nBas,nO,S,c,F)
|
||||
|
||||
! Diagonalize Fock matrix
|
||||
|
||||
Fp = matmul(transpose(X),matmul(F,X))
|
||||
@ -145,8 +148,6 @@ subroutine RHF(maxSCF,thresh,max_diis,guess_type,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,T
|
||||
|
||||
P(:,:) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO)))
|
||||
|
||||
! call density_matrix(nBas,ON,c,P)
|
||||
|
||||
! Compute HF energy
|
||||
|
||||
ERHF = trace_matrix(nBas,matmul(P,Hc)) &
|
||||
|
||||
@ -1,4 +1,5 @@
|
||||
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)
|
||||
subroutine UHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
|
||||
nBas,nO,S,T,V,Hc,ERI,dipole_int,X,EUHF,e,c,P,Vx)
|
||||
|
||||
! Perform unrestricted Hartree-Fock calculation
|
||||
|
||||
@ -11,6 +12,7 @@ subroutine UHF(maxSCF,thresh,max_diis,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,nO
|
||||
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
|
||||
|
||||
@ -79,23 +81,13 @@ subroutine UHF(maxSCF,thresh,max_diis,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,nO
|
||||
K(nBas,nBas,nspin),err(nBas,nBas,nspin),cp(nBas,nBas,nspin), &
|
||||
err_diis(nBasSq,max_diis,nspin),F_diis(nBasSq,max_diis,nspin))
|
||||
|
||||
! Guess coefficients and eigenvalues
|
||||
|
||||
if(guess_type == 1) then
|
||||
|
||||
F(:,:,:) = 0d0
|
||||
do ispin=1,nspin
|
||||
F(:,:,ispin) = Hc(:,:)
|
||||
end do
|
||||
|
||||
else if(guess_type == 2) then
|
||||
! Guess coefficients and demsity matrices
|
||||
|
||||
do ispin=1,nspin
|
||||
call random_number(F(:,:,ispin))
|
||||
call mo_guess(nBas,guess_type,S,Hc,X,c(:,:,ispin))
|
||||
P(:,:,ispin) = matmul(c(:,1:nO(ispin),ispin),transpose(c(:,1:nO(ispin),ispin)))
|
||||
end do
|
||||
|
||||
end if
|
||||
|
||||
! Initialization
|
||||
|
||||
nSCF = 0
|
||||
@ -179,13 +171,28 @@ subroutine UHF(maxSCF,thresh,max_diis,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,nO
|
||||
! DIIS extrapolation
|
||||
|
||||
n_diis = min(n_diis+1,max_diis)
|
||||
if(minval(rcond(:)) > 1d-7) then
|
||||
|
||||
if(minval(rcond(:)) > 1d-15) then
|
||||
|
||||
do ispin=1,nspin
|
||||
if(nO(ispin) > 1) call DIIS_extrapolation(rcond(ispin),nBasSq,nBasSq,n_diis,err_diis(:,1:n_diis,ispin), &
|
||||
F_diis(:,1:n_diis,ispin),err(:,:,ispin),F(:,:,ispin))
|
||||
end do
|
||||
|
||||
else
|
||||
|
||||
n_diis = 0
|
||||
|
||||
end if
|
||||
|
||||
! Level-shifting
|
||||
|
||||
if(level_shift .and. Conv > thresh) then
|
||||
|
||||
do ispin=1,nspin
|
||||
call level_shifting(nBas,nO(ispin),S,c(:,:,ispin),F(:,:,ispin))
|
||||
end do
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
33
src/HF/core_guess.f90
Normal file
33
src/HF/core_guess.f90
Normal file
@ -0,0 +1,33 @@
|
||||
subroutine core_guess(nBas,Hc,X,c)
|
||||
|
||||
! Core guess of the molecular orbitals for HF calculation
|
||||
|
||||
implicit none
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
double precision,intent(in) :: Hc(nBas,nBas)
|
||||
double precision,intent(in) :: X(nBas,nBas)
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision,allocatable :: cp(:,:)
|
||||
double precision,allocatable :: e(:)
|
||||
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: c(nBas,nBas)
|
||||
|
||||
! Memory allocation
|
||||
|
||||
allocate(cp(nBas,nBas),e(nBas))
|
||||
|
||||
! Core guess
|
||||
|
||||
cp(:,:) = matmul(transpose(X(:,:)),matmul(Hc(:,:),X(:,:)))
|
||||
call diagonalize_matrix(nBas,cp,e)
|
||||
c(:,:) = matmul(X(:,:),cp(:,:))
|
||||
|
||||
end subroutine
|
||||
@ -1,47 +1,39 @@
|
||||
subroutine huckel_guess(nBas,nO,S,Hc,ERI,J,K,X,cp,F,Fp,e,c,P)
|
||||
subroutine huckel_guess(nBas,S,Hc,X,c)
|
||||
|
||||
! Hickel guess of the molecular orbitals for HF calculation
|
||||
! Hickel guess
|
||||
|
||||
implicit none
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nO
|
||||
double precision,intent(in) :: S(nBas,nBas)
|
||||
double precision,intent(in) :: Hc(nBas,nBas)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(inout):: J(nBas,nBas)
|
||||
double precision,intent(inout):: K(nBas,nBas)
|
||||
double precision,intent(in) :: X(nBas,nBas)
|
||||
double precision,intent(inout):: cp(nBas,nBas)
|
||||
double precision,intent(inout):: F(nBas,nBas)
|
||||
double precision,intent(inout):: Fp(nBas,nBas)
|
||||
double precision,intent(inout):: e(nBas)
|
||||
double precision,intent(inout):: P(nBas,nBas)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: mu,nu
|
||||
double precision :: a
|
||||
|
||||
double precision,allocatable :: F(:,:)
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: c(nBas,nBas)
|
||||
|
||||
! Memory allocation
|
||||
|
||||
allocate(F(nBas,nBas))
|
||||
|
||||
! Extended Huckel parameter
|
||||
|
||||
a = 1.75d0
|
||||
|
||||
Fp(:,:) = matmul(transpose(X(:,:)),matmul(Hc(:,:),X(:,:)))
|
||||
cp(:,:) = Fp(:,:)
|
||||
call diagonalize_matrix(nBas,cp,e)
|
||||
c(:,:) = matmul(X(:,:),cp(:,:))
|
||||
|
||||
call Coulomb_matrix_AO_basis(nBas,P,ERI,J)
|
||||
call exchange_matrix_AO_basis(nBas,P,ERI,K)
|
||||
|
||||
F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:)
|
||||
! GWH approximation
|
||||
|
||||
do mu=1,nBas
|
||||
F(mu,mu) = Hc(mu,mu)
|
||||
do nu=mu+1,nBas
|
||||
|
||||
F(mu,nu) = 0.5d0*a*S(mu,nu)*(Hc(mu,mu) + Hc(nu,nu))
|
||||
@ -50,9 +42,6 @@ subroutine huckel_guess(nBas,nO,S,Hc,ERI,J,K,X,cp,F,Fp,e,c,P)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
Fp(:,:) = matmul(transpose(X(:,:)),matmul(F(:,:),X(:,:)))
|
||||
cp(:,:) = Fp(:,:)
|
||||
call diagonalize_matrix(nBas,cp,e)
|
||||
c(:,:) = matmul(X(:,:),cp(:,:))
|
||||
call core_guess(nBas,F,X,c)
|
||||
|
||||
end subroutine
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
subroutine mo_guess(nBas,nO,guess_type,S,Hc,ERI,J,K,X,cp,F,Fp,e,c,P)
|
||||
subroutine mo_guess(nBas,guess_type,S,Hc,X,c)
|
||||
|
||||
! Guess of the molecular orbitals for HF calculation
|
||||
|
||||
@ -7,19 +7,10 @@ subroutine mo_guess(nBas,nO,guess_type,S,Hc,ERI,J,K,X,cp,F,Fp,e,c,P)
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: guess_type
|
||||
double precision,intent(in) :: S(nBas,nBas)
|
||||
double precision,intent(in) :: Hc(nBas,nBas)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(inout):: J(nBas,nBas)
|
||||
double precision,intent(inout):: K(nBas,nBas)
|
||||
double precision,intent(in) :: X(nBas,nBas)
|
||||
double precision,intent(inout):: cp(nBas,nBas)
|
||||
double precision,intent(inout):: F(nBas,nBas)
|
||||
double precision,intent(inout):: Fp(nBas,nBas)
|
||||
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
|
||||
@ -180,7 +180,7 @@ program QuAcK
|
||||
|
||||
! Read options for methods
|
||||
|
||||
call read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_type,mix,dostab, &
|
||||
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, &
|
||||
@ -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)
|
||||
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_type,mix,dostab, &
|
||||
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, &
|
||||
@ -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(answer3 == 'T') level_shift = .true.
|
||||
if(answer4 == 'T') dostab = .true.
|
||||
|
||||
if(.not.DIIS_HF) n_diis_HF = 1
|
||||
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,maxSCF,thresh,max_diis,guess_type,mix, &
|
||||
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
|
||||
nO(:,:) = 0
|
||||
do iEns=1,nEns
|
||||
do ispin=1,nspin
|
||||
nO(ispin) = int(sum(occnum(:,ispin,1)))
|
||||
nO(ispin,iEns) = int(sum(occnum(:,ispin,iEns)))
|
||||
end do
|
||||
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))
|
||||
call mo_guess(nBas,guess_type,S,Hc,X,c(:,:,ispin))
|
||||
end do
|
||||
|
||||
if(mix) call mix_guess(nBas,nO,c)
|
||||
! Mix guess for UHF solution in singlet states
|
||||
|
||||
! if(guess_type == 1) then
|
||||
|
||||
! 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
|
||||
|
||||
@ -273,17 +254,7 @@ 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(:,:,:)))
|
||||
|
||||
! 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
|
||||
if(nSCF > 1) Conv = maxval(abs(err(:,:,:)))
|
||||
|
||||
! DIIS extrapolation
|
||||
|
||||
@ -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
|
||||
@ -182,8 +184,9 @@ subroutine eDFT(maxSCF,thresh,max_diis,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,n
|
||||
if(method == 'eDFT-UKS') then
|
||||
|
||||
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
|
||||
|
||||
Loading…
Reference in New Issue
Block a user