PTEROSOR/QuAcK
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mirror of https://github.com/pfloos/quack synced 2025-02-23 01:49:03 +01:00
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working on Parquet structure

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This commit is contained in:
Antoine Marie 2025-02-21 15:59:50 +01:00
parent 671c6f4f12
commit 3207b3b583
5 changed files with 53 additions and 4 deletions
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2
input/methods.default
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@ -18,5 +18,7 @@
F F F F
# G0T0eh evGTeh qsGTeh
F F F
# Parquet
F
# Rtest Utest Gtest
F F F

20
src/QuAcK/GQuAcK.f90
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@ -1,6 +1,6 @@
subroutine GQuAcK(working_dir,dotest,doGHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
dodrCCD,dorCCD,docrCCD,dolCCD,dophRPA,dophRPAx,docrRPA,doppRPA, &
doG0W0,doevGW,doqsGW,doG0F2,doevGF2,doqsGF2,doG0T0pp,doevGTpp,doqsGTpp, &
doG0W0,doevGW,doqsGW,doG0F2,doevGF2,doqsGF2,doG0T0pp,doevGTpp,doqsGTpp,doParquet,&
nNuc,nBas,nC,nO,nV,nR,ENuc,ZNuc,rNuc,S,T,V,Hc,X,dipole_int_AO, &
maxSCF_HF,max_diis_HF,thresh_HF,level_shift,guess_type,mix,reg_MP, &
maxSCF_CC,max_diis_CC,thresh_CC, &
@ -27,6 +27,7 @@ subroutine GQuAcK(working_dir,dotest,doGHF,dostab,dosearch,doMP2,doMP3,doCCD,dop
logical,intent(in) :: doG0F2,doevGF2,doqsGF2
logical,intent(in) :: doG0W0,doevGW,doqsGW
logical,intent(in) :: doG0T0pp,doevGTpp,doqsGTpp
logical,intent(in) :: doParquet
integer,intent(in) :: nNuc,nBas
integer,intent(in) :: nC
@ -86,6 +87,7 @@ subroutine GQuAcK(working_dir,dotest,doGHF,dostab,dosearch,doMP2,doMP3,doCCD,dop
double precision :: start_GF ,end_GF ,t_GF
double precision :: start_GW ,end_GW ,t_GW
double precision :: start_GT ,end_GT ,t_GT
double precision :: start_Parquet,end_Parquet ,t_Parquet
double precision :: start_int, end_int, t_int
double precision,allocatable :: cHF(:,:),eHF(:),PHF(:,:),FHF(:,:)
@ -331,6 +333,22 @@ subroutine GQuAcK(working_dir,dotest,doGHF,dostab,dosearch,doMP2,doMP3,doCCD,dop
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for GT = ',t_GT,' seconds'
write(*,*)
end if
!------------------------!
! Parquet module !
!------------------------!
if(doParquet) then
call wall_time(start_Parquet)
call wall_time(end_Parquet)
t_Parquet = end_Parquet - start_Parquet
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for Parquet module = ',t_Parquet,' seconds'
write(*,*)
end if
end subroutine

6
src/QuAcK/QuAcK.f90
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@ -14,6 +14,7 @@ program QuAcK
logical :: doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3
logical :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW
logical :: doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp,doG0T0eh,doevGTeh,doqsGTeh
logical :: doParquet
integer :: nNuc
integer :: nBas
@ -119,6 +120,7 @@ program QuAcK
doG0W0,doevGW,doqsGW,doufG0W0,doufGW, &
doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp, &
doG0T0eh,doevGTeh,doqsGTeh, &
doParquet, &
doRtest,doUtest,doGtest)
!--------------------------!
@ -241,7 +243,7 @@ program QuAcK
call RQuAcK(working_dir,use_gpu,doRtest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
dodrCCD,dorCCD,docrCCD,dolCCD,doCIS,doCIS_D,doCID,doCISD,doFCI,dophRPA,dophRPAx,docrRPA,doppRPA, &
doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW, &
doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp,doG0T0eh,doevGTeh,doqsGTeh, &
doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp,doG0T0eh,doevGTeh,doqsGTeh,doParquet, &
nNuc,nBas,nOrb,nC,nO,nV,nR,ENuc,ZNuc,rNuc, &
S,T,V,Hc,X,dipole_int_AO,maxSCF_HF,max_diis_HF,thresh_HF,level_shift, &
guess_type,mix,reg_MP,maxSCF_CC,max_diis_CC,thresh_CC,spin_conserved,spin_flip,TDA, &
@ -273,7 +275,7 @@ program QuAcK
if(doGQuAcK) &
call GQuAcK(working_dir,doGtest,doGHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
dodrCCD,dorCCD,docrCCD,dolCCD,dophRPA,dophRPAx,docrRPA,doppRPA, &
doG0W0,doevGW,doqsGW,doG0F2,doevGF2,doqsGF2,doG0T0pp,doevGTpp,doqsGTpp, &
doG0W0,doevGW,doqsGW,doG0F2,doevGF2,doqsGF2,doG0T0pp,doevGTpp,doqsGTpp,doParquet, &
nNuc,nBas,sum(nC),sum(nO),sum(nV),sum(nR),ENuc,ZNuc,rNuc,S,T,V,Hc,X,dipole_int_AO, &
maxSCF_HF,max_diis_HF,thresh_HF,level_shift,guess_type,mix,reg_MP, &
maxSCF_CC,max_diis_CC,thresh_CC,TDA,maxSCF_GF,max_diis_GF,thresh_GF,lin_GF,reg_GF,eta_GF, &

19
src/QuAcK/RQuAcK.f90
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@ -1,7 +1,7 @@
subroutine RQuAcK(working_dir,use_gpu,dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
dodrCCD,dorCCD,docrCCD,dolCCD,doCIS,doCIS_D,doCID,doCISD,doFCI,dophRPA,dophRPAx,docrRPA,doppRPA, &
doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW, &
doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp,doG0T0eh,doevGTeh,doqsGTeh, &
doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp,doG0T0eh,doevGTeh,doqsGTeh,doParquet, &
nNuc,nBas,nOrb,nC,nO,nV,nR,ENuc,ZNuc,rNuc, &
S,T,V,Hc,X,dipole_int_AO,maxSCF_HF,max_diis_HF,thresh_HF,level_shift, &
guess_type,mix,reg_MP,maxSCF_CC,max_diis_CC,thresh_CC,singlet,triplet,TDA, &
@ -32,6 +32,7 @@ subroutine RQuAcK(working_dir,use_gpu,dotest,doRHF,doROHF,dostab,dosearch,doMP2,
logical,intent(in) :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW
logical,intent(in) :: doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp
logical,intent(in) :: doG0T0eh,doevGTeh,doqsGTeh
logical,intent(in) :: doParquet
integer,intent(in) :: nNuc,nBas,nOrb
integer,intent(in) :: nC
@ -94,6 +95,7 @@ subroutine RQuAcK(working_dir,use_gpu,dotest,doRHF,doROHF,dostab,dosearch,doMP2,
double precision :: start_GF ,end_GF ,t_GF
double precision :: start_GW ,end_GW ,t_GW
double precision :: start_GT ,end_GT ,t_GT
double precision :: start_Parquet,end_Parquet ,t_Parquet
double precision :: start_int, end_int, t_int
double precision,allocatable :: eHF(:)
@ -362,6 +364,21 @@ subroutine RQuAcK(working_dir,use_gpu,dotest,doRHF,doROHF,dostab,dosearch,doMP2,
end if
!------------------------!
! Parquet module !
!------------------------!
if(doParquet) then
call wall_time(start_Parquet)
call wall_time(end_Parquet)
t_Parquet = end_Parquet - start_Parquet
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for Parquet module = ',t_Parquet,' seconds'
write(*,*)
end if
deallocate(eHF)
deallocate(cHF)

10
src/QuAcK/read_methods.f90
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@ -10,6 +10,7 @@ subroutine read_methods(working_dir, &
doG0W0,doevGW,doqsGW,doufG0W0,doufGW, &
doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp, &
doG0T0eh,doevGTeh,doqsGTeh, &
doParquet, &
doRtest,doUtest,doGtest)
! Read desired methods
@ -32,6 +33,7 @@ subroutine read_methods(working_dir, &
logical,intent(out) :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW
logical,intent(out) :: doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp
logical,intent(out) :: doG0T0eh,doevGTeh,doqsGTeh
logical,intent(out) :: doParquet
logical,intent(out) :: doRtest,doUtest,doGtest
@ -196,6 +198,14 @@ subroutine read_methods(working_dir, &
if(ans1 == 'T') doG0T0eh = .true.
if(ans2 == 'T') doevGTeh = .true.
if(ans3 == 'T') doqsGTeh = .true.
! Read coupled channels methods
doParquet = .false.
read(1,*)
read(1,*) ans1
if(ans1 == 'T') doParquet = .true.
! Read test