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diis options in parquet

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This commit is contained in:
Pierre-Francois Loos 2025-04-02 14:40:00 +02:00
parent 99f26d72bf
commit 2d651dd1cc
8 changed files with 44 additions and 30 deletions
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4
input/options.default
View File

@ -18,5 +18,5 @@
F F F F T
# HFB: temperature sigma chem_pot_HF restart_HFB
0.05 1.00 T F
# Parquet: TDAeh TDApp max_it_1b conv_1b max_it_2b conv_2b lin reg
F F 1 0.00001 1 0.00001 F 0.0
# Parquet: TDAeh TDApp max_it_1b conv_1b max_it_2b conv_2b DIIS_1b DIIS_2b lin reg
T T 10 0.00001 10 0.00001 2 2 T 100.0

25
src/Parquet/GParquet.f90
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@ -1,6 +1,7 @@
subroutine GParquet(TDAeh,TDApp,linearize,eta,ENuc,max_it_1b,conv_1b,max_it_2b,conv_2b,nOrb,nC,nO,nV,nR,nS,EGHF,eHF,ERI)
subroutine GParquet(TDAeh,TDApp,max_diis_1b,max_diis_2b,linearize,eta,ENuc,max_it_1b,conv_1b,max_it_2b,conv_2b, &
nOrb,nC,nO,nV,nR,nS,EGHF,eHF,ERI)
! Parquet approximation based on restricted orbitals
! Parquet approximation based on spin orbitals
implicit none
include 'parameters.h'
@ -14,6 +15,8 @@ subroutine GParquet(TDAeh,TDApp,linearize,eta,ENuc,max_it_1b,conv_1b,max_it_2b,c
logical,intent(in) :: TDAeh
logical,intent(in) :: TDApp
integer,intent(in) :: max_diis_1b
integer,intent(in) :: max_diis_2b
logical,intent(in) :: linearize
double precision,intent(in) :: eta
double precision,intent(in) :: ENuc
@ -61,9 +64,9 @@ subroutine GParquet(TDAeh,TDApp,linearize,eta,ENuc,max_it_1b,conv_1b,max_it_2b,c
double precision,allocatable :: Z(:)
double precision :: EcGM
! DIIS
integer :: max_diis,n_diis
integer :: n_diis_2b
double precision :: rcond
double precision,allocatable :: err_diis(:,:)
double precision,allocatable :: err_diis_2b(:,:)
double precision,allocatable :: Phi_diis(:,:)
double precision,allocatable :: err(:)
double precision,allocatable :: Phi(:)
@ -82,14 +85,12 @@ subroutine GParquet(TDAeh,TDApp,linearize,eta,ENuc,max_it_1b,conv_1b,max_it_2b,c
! DIIS parameters
max_diis = 1
n_diis = 0
rcond = 1d0
allocate(err_diis(2*nOrb**4,max_diis),Phi_diis(2*nOrb**4,max_diis))
allocate(err_diis_2b(2*nOrb**4,max_diis_2b),Phi_diis(2*nOrb**4,max_diis_2b))
allocate(err(2*nOrb**4),Phi(2*nOrb**4))
err_diis(:,:) = 0d0
err_diis_2b(:,:) = 0d0
Phi_diis(:,:) = 0d0
! Start
@ -109,11 +110,13 @@ subroutine GParquet(TDAeh,TDApp,linearize,eta,ENuc,max_it_1b,conv_1b,max_it_2b,c
write(*,'(1X,A50,1X,E10.5)') 'Convergence threshold for one-body energies:',conv_1b
write(*,'(1X,A50,1X,L5)') 'Linearization of quasiparticle equation?',conv_1b
write(*,'(1X,A50,1X,E10.5)') 'Strenght of SRG regularization:',eta
write(*,'(1X,A50,1X,I5)') 'Maximum length of DIIS expansion:',max_diis_1b
write(*,*)'---------------------------------------------------------------'
write(*,'(1X,A50,1X,I5)') 'Maximum number of two-body iteration:',max_it_2b
write(*,'(1X,A50,1X,E10.5)') 'Convergence threshold for two-body energies:',conv_2b
write(*,'(1X,A50,1X,L5)') 'TDA for eh excitation energies?',TDAeh
write(*,'(1X,A50,1X,L5)') 'TDA for pp excitation energies?',TDApp
write(*,'(1X,A50,1X,I5)') 'Maximum length of DIIS expansion:',max_diis_2b
write(*,*)'---------------------------------------------------------------'
write(*,*)
@ -382,10 +385,10 @@ subroutine GParquet(TDAeh,TDApp,linearize,eta,ENuc,max_it_1b,conv_1b,max_it_2b,c
end do
end do
if(max_diis > 1) then
if(max_diis_2b > 1) then
n_diis = min(n_diis+1,max_diis)
call DIIS_extrapolation(rcond,2*nOrb**4,2*nOrb**4,n_diis,err_diis,Phi_diis,err,Phi)
n_diis_2b = min(n_diis_2b+1,max_diis_2b)
call DIIS_extrapolation(rcond,2*nOrb**4,2*nOrb**4,n_diis_2b,err_diis_2b,Phi_diis,err,Phi)
end if

5
src/Parquet/RParquet.f90
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@ -1,4 +1,5 @@
subroutine RParquet(TDAeh,TDApp,linearize,eta,ENuc,max_it_1b,conv_1b,max_it_2b,conv_2b,nOrb,nC,nO,nV,nR,nS,ERHF,eHF,ERI)
subroutine RParquet(TDAeh,TDApp,max_diis_1b,max_diis_2b,linearize,eta,ENuc,max_it_1b,conv_1b,max_it_2b,conv_2b, &
nOrb,nC,nO,nV,nR,nS,ERHF,eHF,ERI)
! Parquet approximation based on restricted orbitals
@ -14,6 +15,8 @@ subroutine RParquet(TDAeh,TDApp,linearize,eta,ENuc,max_it_1b,conv_1b,max_it_2b,c
logical,intent(in) :: TDAeh
logical,intent(in) :: TDApp
integer,intent(in) :: max_diis_1b
integer,intent(in) :: max_diis_2b
logical,intent(in) :: linearize
double precision,intent(in) :: eta
double precision,intent(in) :: ENuc

6
src/QuAcK/GQuAcK.f90
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@ -8,7 +8,7 @@ subroutine GQuAcK(working_dir,dotest,doGHF,dostab,dosearch,doMP2,doMP3,doCCD,dop
maxSCF_GW,max_diis_GW,thresh_GW,TDA_W,lin_GW,reg_GW,eta_GW, &
maxSCF_GT,max_diis_GT,thresh_GT,TDA_T,lin_GT,reg_GT,eta_GT, &
dophBSE,dophBSE2,doppBSE,dBSE,dTDA,doACFDT,exchange_kernel,doXBS, &
TDAeh,TDApp,max_it_1b,conv_1b,max_it_2b,conv_2b,lin_parquet,reg_parquet)
TDAeh,TDApp,max_diis_1b,max_diis_2b,max_it_1b,conv_1b,max_it_2b,conv_2b,lin_parquet,reg_parquet)
implicit none
include 'parameters.h'
@ -77,6 +77,7 @@ subroutine GQuAcK(working_dir,dotest,doGHF,dostab,dosearch,doMP2,doMP3,doCCD,dop
integer,intent(in) :: max_it_1b,max_it_2b
double precision,intent(in) :: conv_1b,conv_2b
integer,intent(in) :: max_diis_1b,max_diis_2b
logical,intent(in) :: TDAeh,TDApp
double precision,intent(in) :: reg_parquet
logical,intent(in) :: lin_parquet
@ -352,7 +353,8 @@ subroutine GQuAcK(working_dir,dotest,doGHF,dostab,dosearch,doMP2,doMP3,doCCD,dop
if(doParquet) then
call wall_time(start_Parquet)
call GParquet(TDAeh,TDApp,lin_parquet,reg_parquet,ENuc,max_it_1b,conv_1b,max_it_2b,conv_2b,nBas2,nC,nO,nV,nR,nS,EGHF,eHF,ERI_MO)
call GParquet(TDAeh,TDApp,max_diis_1b,max_diis_2b,lin_parquet,reg_parquet,ENuc,max_it_1b,conv_1b,max_it_2b,conv_2b, &
nBas2,nC,nO,nV,nR,nS,EGHF,eHF,ERI_MO)
call wall_time(end_Parquet)
t_Parquet = end_Parquet - start_Parquet

7
src/QuAcK/QuAcK.f90
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@ -80,6 +80,7 @@ program QuAcK
integer :: max_it_1b,max_it_2b
double precision :: conv_1b,conv_2b
integer :: max_diis_1b,max_diis_2b
logical :: TDAeh,TDApp
double precision :: reg_parquet
logical :: lin_parquet
@ -149,7 +150,7 @@ program QuAcK
doACFDT,exchange_kernel,doXBS, &
dophBSE,dophBSE2,doppBSE,dBSE,dTDA, &
temperature,sigma,chem_pot_hf,restart_hfb, &
TDAeh,TDApp,max_it_1b,conv_1b,max_it_2b,conv_2b,lin_parquet,reg_parquet)
TDAeh,TDApp,max_diis_1b,max_diis_2b,max_it_1b,conv_1b,max_it_2b,conv_2b,lin_parquet,reg_parquet)
!------------------!
! Hardware !
@ -266,7 +267,7 @@ program QuAcK
maxSCF_GF,max_diis_GF,renorm_GF,thresh_GF,lin_GF,reg_GF,eta_GF,maxSCF_GW,max_diis_GW,thresh_GW, &
TDA_W,lin_GW,reg_GW,eta_GW,maxSCF_GT,max_diis_GT,thresh_GT,TDA_T,lin_GT,reg_GT,eta_GT, &
dophBSE,dophBSE2,doppBSE,dBSE,dTDA,doACFDT,exchange_kernel,doXBS, &
TDAeh,TDApp,max_it_1b,conv_1b,max_it_2b,conv_2b,lin_parquet,reg_parquet)
TDAeh,TDApp,max_diis_1b,max_diis_2b,max_it_1b,conv_1b,max_it_2b,conv_2b,lin_parquet,reg_parquet)
endif
endif
@ -299,7 +300,7 @@ program QuAcK
maxSCF_GW,max_diis_GW,thresh_GW,TDA_W,lin_GW,reg_GW,eta_GW, &
maxSCF_GT,max_diis_GT,thresh_GT,TDA_T,lin_GT,reg_GT,eta_GT, &
dophBSE,dophBSE2,doppBSE,dBSE,dTDA,doACFDT,exchange_kernel,doXBS, &
TDAeh,TDApp,max_it_1b,conv_1b,max_it_2b,conv_2b,lin_parquet,reg_parquet)
TDAeh,TDApp,max_diis_1b,max_diis_2b,max_it_1b,conv_1b,max_it_2b,conv_2b,lin_parquet,reg_parquet)
!--------------------------!
! Bogoliubov QuAcK branch !

6
src/QuAcK/RQuAcK.f90
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@ -8,7 +8,7 @@ subroutine RQuAcK(working_dir,use_gpu,dotest,doRHF,doROHF,dostab,dosearch,doMP2,
maxSCF_GF,max_diis_GF,renorm_GF,thresh_GF,lin_GF,reg_GF,eta_GF,maxSCF_GW,max_diis_GW,thresh_GW, &
TDA_W,lin_GW,reg_GW,eta_GW,maxSCF_GT,max_diis_GT,thresh_GT,TDA_T,lin_GT,reg_GT,eta_GT, &
dophBSE,dophBSE2,doppBSE,dBSE,dTDA,doACFDT,exchange_kernel,doXBS, &
TDAeh,TDApp,max_it_1b,conv_1b,max_it_2b,conv_2b,lin_parquet,reg_parquet)
TDAeh,TDApp,max_diis_1b,max_diis_2b,max_it_1b,conv_1b,max_it_2b,conv_2b,lin_parquet,reg_parquet)
! Restricted branch of QuAcK
@ -84,6 +84,7 @@ subroutine RQuAcK(working_dir,use_gpu,dotest,doRHF,doROHF,dostab,dosearch,doMP2,
integer,intent(in) :: max_it_1b,max_it_2b
double precision,intent(in) :: conv_1b,conv_2b
integer,intent(in) :: max_diis_1b,max_diis_2b
logical,intent(in) :: TDAeh,TDApp
double precision,intent(in) :: reg_parquet
logical,intent(in) :: lin_parquet
@ -380,7 +381,8 @@ subroutine RQuAcK(working_dir,use_gpu,dotest,doRHF,doROHF,dostab,dosearch,doMP2,
if(doParquet) then
call wall_time(start_Parquet)
call RParquet(TDAeh,TDApp,lin_parquet,reg_parquet,ENuc,max_it_1b,conv_1b,max_it_2b,conv_2b,nOrb,nC,nO,nV,nR,nS,ERHF,eHF,ERI_MO)
call RParquet(TDAeh,TDApp,max_diis_1b,max_diis_2b,lin_parquet,reg_parquet,ENuc,max_it_1b,conv_1b,max_it_2b,conv_2b, &
nOrb,nC,nO,nV,nR,nS,ERHF,eHF,ERI_MO)
call wall_time(end_Parquet)
t_Parquet = end_Parquet - start_Parquet

17
src/QuAcK/read_options.f90
View File

@ -9,7 +9,7 @@ subroutine read_options(working_dir,
doACFDT,exchange_kernel,doXBS, &
dophBSE,dophBSE2,doppBSE,dBSE,dTDA, &
temperature,sigma,chem_pot_hf,restart_hfb, &
TDAeh,TDApp,max_it_1b,conv_1b,max_it_2b,conv_2b,lin_parquet,reg_parquet)
TDAeh,TDApp,max_diis_1b,max_diis_2b,max_it_1b,conv_1b,max_it_2b,conv_2b,lin_parquet,reg_parquet)
! Read desired methods
@ -79,11 +79,12 @@ subroutine read_options(working_dir,
double precision,intent(out) :: temperature
double precision,intent(out) :: sigma
integer :: max_it_1b,max_it_2b
double precision :: conv_1b,conv_2b
logical :: TDAeh,TDApp
double precision :: reg_parquet
logical :: lin_parquet
integer,intent(out) :: max_it_1b,max_it_2b
double precision,intent(out) :: conv_1b,conv_2b
integer,intent(out) :: max_diis_1b,max_diis_2b
logical,intent(out) :: TDAeh,TDApp
double precision,intent(out) :: reg_parquet
logical,intent(out) :: lin_parquet
! Local variables
@ -247,6 +248,8 @@ subroutine read_options(working_dir,
TDAeh = .false.
TDApp = .false.
max_diis_1b = 1
max_diis_2b = 1
max_it_1b = 1
conv_1b = 1d-2
max_it_2b = 1
@ -255,7 +258,7 @@ subroutine read_options(working_dir,
reg_parquet = 0d0
read(1,*)
read(1,*) ans1,ans2,max_it_1b,conv_1b,max_it_2b,conv_2b,ans3,reg_parquet
read(1,*) ans1,ans2,max_it_1b,conv_1b,max_it_2b,conv_2b,max_diis_1b,max_diis_2b,ans3,reg_parquet
if(ans1 == 'T') TDAeh = .true.
if(ans2 == 'T') TDApp = .true.

4
tests/inp/options.RHF
View File

@ -18,5 +18,5 @@
F F F F T
# HFB: temperature sigma chem_pot_HF restart_HFB
0.05 1.00 T F
# Parquet: TDAeh TDApp max_it_1b conv_1b max_it_2b conv_2b lin reg
F F 1 0.00001 1 0.00001 F 0.0
# Parquet: TDAeh TDApp max_it_1b conv_1b max_it_2b conv_2b DIIS_1b DIIS_2b lin reg
T T 10 0.00001 10 0.00001 2 2 T 100.0