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update DIIS in HF and qsGW

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This commit is contained in:
Pierre-Francois Loos 2022-11-29 14:47:51 +01:00
parent 76a3b9cfff
commit 0b56f97398
8 changed files with 28 additions and 28 deletions
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2
input/options
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@ -9,7 +9,7 @@
# GF: maxSCF thresh DIIS n_diis lin eta renorm reg
256 0.00001 T 5 T 0.0 3 F
# GW: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 reg
256 0.0000001 F 5 T 0.0 F F F F F F
25 0.00001 T 5 T 0.0 F F F F F F
# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
10 0.00001 T 5 T 0.0 F F
# ACFDT: AC Kx XBS

2
mol/h2.xyz
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@ -1,4 +1,4 @@
2
H 0. 0. 0.
H 0. 0. 0.740848
H 0. 0. 1.2

12
src/GW/SRG_qsGW.f90
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@ -142,6 +142,8 @@ subroutine SRG_qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE
error_diis(:,:) = 0d0
rcond = 0d0
print*,max_diis
!------------------------------------------------------------------------
! Main loop
!------------------------------------------------------------------------
@ -190,11 +192,11 @@ subroutine SRG_qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE
! DIIS extrapolation
n_diis = min(n_diis+1,max_diis)
if(abs(rcond) > 1d-7) then
if(max_diis > 1) then
n_diis = min(n_diis+1,max_diis)
call DIIS_extrapolation(rcond,nBasSq,nBasSq,n_diis,error_diis,F_diis,error,F)
else
n_diis = 0
end if
! Diagonalize Hamiltonian in AO basis
@ -211,7 +213,7 @@ subroutine SRG_qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE
! Save quasiparticles energy for next cycle
Conv = maxval(abs(eGW - eOld))
Conv = maxval(abs(error))
eOld(:) = eGW(:)
!------------------------------------------------------------------------

10
src/GW/qsGW.f90
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@ -239,11 +239,11 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
! DIIS extrapolation
n_diis = min(n_diis+1,max_diis)
if(abs(rcond) > 1d-7) then
if(max_diis > 1) then
n_diis = min(n_diis+1,max_diis)
call DIIS_extrapolation(rcond,nBasSq,nBasSq,n_diis,error_diis,F_diis,error,F)
else
n_diis = 0
end if
! Diagonalize Hamiltonian in AO basis
@ -260,7 +260,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
! Save quasiparticles energy for next cycle
Conv = maxval(abs(eGW - eOld))
Conv = maxval(abs(error))
eOld(:) = eGW(:)
!------------------------------------------------------------------------

8
src/HF/RHF.f90
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@ -122,15 +122,11 @@ subroutine RHF(maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rNuc,ENuc
! DIIS extrapolation
n_diis = min(n_diis+1,max_diis)
if(abs(rcond) > 1d-15) then
if(max_diis > 1) then
n_diis = min(n_diis+1,max_diis)
call DIIS_extrapolation(rcond,nBasSq,nBasSq,n_diis,error_diis,F_diis,error,F)
else
n_diis = 0
end if
! Level-shifting

9
src/HF/UHF.f90
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@ -170,19 +170,14 @@ subroutine UHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
! DIIS extrapolation
n_diis = min(n_diis+1,max_diis)
if(minval(rcond(:)) > 1d-15) then
if(max_diis > 1) then
n_diis = min(n_diis+1,max_diis)
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

11
src/utils/DIIS_extrapolation.f90
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@ -45,10 +45,17 @@ subroutine DIIS_extrapolation(rcond,n_err,n_e,n_diis,error,e,error_in,e_inout)
! Solve linear system
call linear_solve(n_diis+1,A,b,w,rcond)
call easy_linear_solve(n_diis+1,A,b,w)
! call linear_solve(n_diis+1,A,b,w,rcond)
call matout(n_diis+1,1,w)
! Extrapolate
e_inout(:) = matmul(w(1:n_diis),transpose(e(:,1:n_diis)))
! print*,e_inout
e_inout(:) = matmul(w(1:n_diis),transpose(e(:,1:n_diis)))
! print*,e_inout
end subroutine DIIS_extrapolation

2
src/utils/wrap_lapack.f90
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@ -153,7 +153,7 @@ subroutine linear_solve(N,A,b,x,rcond)
implicit none
integer,intent(in) :: N
double precision,intent(out) :: A(N,N),b(N),rcond
double precision,intent(out) :: A(N,N),b(N),rcond
double precision,intent(out) :: x(N)
integer :: info,lwork