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bit of cleanup in qsUGW but still bug

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This commit is contained in:
Pierre-Francois Loos 2023-11-09 22:24:57 +01:00
parent 77a54456e9
commit de2ace91fc
5 changed files with 30 additions and 26 deletions
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2
input/options
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@ -9,7 +9,7 @@
# GF: maxSCF thresh DIIS lin eta renorm reg # GF: maxSCF thresh DIIS lin eta renorm reg
256 0.00001 5 F 0.0 0 F 256 0.00001 5 F 0.0 0 F
# GW: maxSCF thresh DIIS lin eta TDA_W reg # GW: maxSCF thresh DIIS lin eta TDA_W reg
256 0.00001 5 F 0.0 F F 10 0.00001 5 F 0.0 F F
# GT: maxSCF thresh DIIS lin eta TDA_T reg # GT: maxSCF thresh DIIS lin eta TDA_T reg
256 0.00001 5 F 0.0 F F 256 0.00001 5 F 0.0 F F
# ACFDT: AC Kx XBS # ACFDT: AC Kx XBS

1
src/AOtoMO/MOtoAO_transform.f90
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@ -21,6 +21,7 @@ subroutine MOtoAO_transform(nBas,S,c,B,A)
double precision,intent(out) :: A(nBas,nBas) double precision,intent(out) :: A(nBas,nBas)
! Memory allocation ! Memory allocation
allocate(Sc(nBas,nBas)) allocate(Sc(nBas,nBas))
Sc = matmul(S,c) Sc = matmul(S,c)

3
src/GW/print_qsUGW.f90
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@ -1,5 +1,4 @@
subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,cGW,Ov, & subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,cGW,Ov,ENuc,ET,EV,EJ,Ex,EcGM,EcRPA,EqsGW,SigC,Z,dipole)
ENuc,ET,EV,EJ,Ex,EcGM,EcRPA,EqsGW,SigC,Z,dipole)
! Print one-electron energies and other stuff for qsUGW ! Print one-electron energies and other stuff for qsUGW

34
src/GW/qsRGW.f90
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@ -74,7 +74,7 @@ subroutine qsRGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
logical :: dRPA = .true. logical :: dRPA = .true.
logical :: print_W = .false. logical :: print_W = .false.
double precision,allocatable :: error_diis(:,:) double precision,allocatable :: err_diis(:,:)
double precision,allocatable :: F_diis(:,:) double precision,allocatable :: F_diis(:,:)
double precision,allocatable :: Aph(:,:) double precision,allocatable :: Aph(:,:)
double precision,allocatable :: Bph(:,:) double precision,allocatable :: Bph(:,:)
@ -93,7 +93,7 @@ subroutine qsRGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
double precision,allocatable :: SigC(:,:) double precision,allocatable :: SigC(:,:)
double precision,allocatable :: SigCp(:,:) double precision,allocatable :: SigCp(:,:)
double precision,allocatable :: Z(:) double precision,allocatable :: Z(:)
double precision,allocatable :: error(:,:) double precision,allocatable :: err(:,:)
! Hello world ! Hello world
@ -131,20 +131,20 @@ subroutine qsRGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
allocate(eGW(nBas),c(nBas,nBas),cp(nBas,nBas),P(nBas,nBas),F(nBas,nBas),Fp(nBas,nBas), & allocate(eGW(nBas),c(nBas,nBas),cp(nBas,nBas),P(nBas,nBas),F(nBas,nBas),Fp(nBas,nBas), &
J(nBas,nBas),K(nBas,nBas),SigC(nBas,nBas),SigCp(nBas,nBas),Z(nBas), & J(nBas,nBas),K(nBas,nBas),SigC(nBas,nBas),SigCp(nBas,nBas),Z(nBas), &
Aph(nS,nS),Bph(nS,nS),Om(nS),XpY(nS,nS),XmY(nS,nS),rho(nBas,nBas,nS), & Aph(nS,nS),Bph(nS,nS),Om(nS),XpY(nS,nS),XmY(nS,nS),rho(nBas,nBas,nS), &
error(nBas,nBas),error_diis(nBasSq,max_diis),F_diis(nBasSq,max_diis)) err(nBas,nBas),err_diis(nBasSq,max_diis),F_diis(nBasSq,max_diis))
! Initialization ! Initialization
nSCF = -1 nSCF = -1
n_diis = 0 n_diis = 0
ispin = 1 ispin = 1
Conv = 1d0 Conv = 1d0
P(:,:) = PHF(:,:) P(:,:) = PHF(:,:)
eGW(:) = eHF(:) eGW(:) = eHF(:)
c(:,:) = cHF(:,:) c(:,:) = cHF(:,:)
F_diis(:,:) = 0d0 F_diis(:,:) = 0d0
error_diis(:,:) = 0d0 err_diis(:,:) = 0d0
rcond = 0d0 rcond = 0d0
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Main loop ! Main loop
@ -200,15 +200,15 @@ subroutine qsRGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
! Compute commutator and convergence criteria ! Compute commutator and convergence criteria
error = matmul(F,matmul(P,S)) - matmul(matmul(S,P),F) err = matmul(F,matmul(P,S)) - matmul(matmul(S,P),F)
if(nSCF > 1) Conv = maxval(abs(error)) if(nSCF > 1) Conv = maxval(abs(err))
! DIIS extrapolation ! DIIS extrapolation
if(max_diis > 1) then if(max_diis > 1) then
n_diis = min(n_diis+1,max_diis) n_diis = min(n_diis+1,max_diis)
call DIIS_extrapolation(rcond,nBasSq,nBasSq,n_diis,error_diis,F_diis,error,F) call DIIS_extrapolation(rcond,nBasSq,nBasSq,n_diis,err_diis,F_diis,err,F)
end if end if
! Diagonalize Hamiltonian in AO basis ! Diagonalize Hamiltonian in AO basis
@ -273,7 +273,7 @@ subroutine qsRGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
! Deallocate memory ! Deallocate memory
deallocate(c,cp,P,F,Fp,J,K,SigC,SigCp,Z,Om,XpY,XmY,rho,error,error_diis,F_diis) deallocate(c,cp,P,F,Fp,J,K,SigC,SigCp,Z,Om,XpY,XmY,rho,err,err_diis,F_diis)
! Perform BSE calculation ! Perform BSE calculation

16
src/GW/qsUGW.f90
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@ -241,15 +241,19 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
err(:,:,is) = matmul(F(:,:,is),matmul(P(:,:,is),S(:,:))) - matmul(matmul(S(:,:),P(:,:,is)),F(:,:,is)) err(:,:,is) = matmul(F(:,:,is),matmul(P(:,:,is),S(:,:))) - matmul(matmul(S(:,:),P(:,:,is)),F(:,:,is))
end do end do
if(nSCF > 1) Conv = maxval(abs(err(:,:,:))) if(nSCF > 1) Conv = maxval(abs(err))
! DIIS extrapolation ! DIIS extrapolation
n_diis = min(n_diis+1,max_diis) if(max_diis > 1) then
do is=1,nspin
if(nO(is) > 1) call DIIS_extrapolation(rcond(is),nBasSq,nBasSq,n_diis,err_diis(:,1:n_diis,is), & n_diis = min(n_diis+1,max_diis)
F_diis(:,1:n_diis,is),err(:,:,is),F(:,:,is)) do is=1,nspin
end do if(nO(is) > 1) call DIIS_extrapolation(rcond(is),nBasSq,nBasSq,n_diis,err_diis(:,1:n_diis,is), &
F_diis(:,1:n_diis,is),err(:,:,is),F(:,:,is))
end do
end if
! Transform Fock matrix in orthogonal basis ! Transform Fock matrix in orthogonal basis