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quack
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linking ufG0T0pp properly

This commit is contained in:
Pierre-Francois Loos 2023-12-03 22:12:41 +01:00
parent 857d36ee77
commit 6e8f1bb81c
8 changed files with 123 additions and 81 deletions
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8
input/methods.default
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@ -1,5 +1,5 @@
# RHF UHF GHF ROHF # RHF UHF GHF ROHF
F T F F F F F F
# MP2 MP3 # MP2 MP3
F F F F
# CCD pCCD DCD CCSD CCSD(T) # CCD pCCD DCD CCSD CCSD(T)
@ -14,7 +14,9 @@
F F F F F F F F F F F F
# G0W0 evGW qsGW SRG-qsGW ufG0W0 ufGW # G0W0 evGW qsGW SRG-qsGW ufG0W0 ufGW
F F F F F F F F F F F F
# G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh # G0T0pp evGTpp qsGTpp ufG0T0pp
F F F F F F F F F F
# G0T0eh evGTeh qsGTeh
F F F
# Rtest Utest Gtest # Rtest Utest Gtest
F F F F F F

43
src/GT/RGT.f90
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@ -1,6 +1,6 @@
subroutine RGT(dotest,doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,maxSCF,thresh,max_diis, & subroutine RGT(dotest,doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp,doG0T0eh,doevGTeh,doqsGTeh,maxSCF,thresh,max_diis, &
doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet, & doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet, &
linearize,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc, & linearize,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc, &
ERI_AO,ERI_MO,dipole_int_AO,dipole_int,PHF,cHF,eHF) ERI_AO,ERI_MO,dipole_int_AO,dipole_int,PHF,cHF,eHF)
! T-matrix module ! T-matrix module
@ -15,6 +15,7 @@ subroutine RGT(dotest,doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,maxS
logical,intent(in) :: doG0T0pp logical,intent(in) :: doG0T0pp
logical,intent(in) :: doevGTpp logical,intent(in) :: doevGTpp
logical,intent(in) :: doqsGTpp logical,intent(in) :: doqsGTpp
logical,intent(in) :: doufG0T0pp
logical,intent(in) :: doG0T0eh logical,intent(in) :: doG0T0eh
logical,intent(in) :: doevGTeh logical,intent(in) :: doevGTeh
logical,intent(in) :: doqsGTeh logical,intent(in) :: doqsGTeh
@ -81,15 +82,7 @@ subroutine RGT(dotest,doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,maxS
call wall_time(end_GT) call wall_time(end_GT)
t_GT = end_GT - start_GT t_GT = end_GT - start_GT
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for G0T0 = ',t_GT,' seconds' write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for G0T0pp = ',t_GT,' seconds'
write(*,*)
call wall_time(start_GT)
call ufG0T0pp(dotest,TDA_T,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
call wall_time(end_GT)
t_GT = end_GT - start_GT
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ufG0T0 = ',t_GT,' seconds'
write(*,*) write(*,*)
end if end if
@ -106,7 +99,7 @@ subroutine RGT(dotest,doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,maxS
call wall_time(end_GT) call wall_time(end_GT)
t_GT = end_GT - start_GT t_GT = end_GT - start_GT
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for evGT = ',t_GT,' seconds' write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for evGTpp = ',t_GT,' seconds'
write(*,*) write(*,*)
end if end if
@ -124,7 +117,23 @@ subroutine RGT(dotest,doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,maxS
call wall_time(end_GT) call wall_time(end_GT)
t_GT = end_GT - start_GT t_GT = end_GT - start_GT
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for qsGT = ',t_GT,' seconds' write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for qsGTpp = ',t_GT,' seconds'
write(*,*)
end if
!------------------------------------------------------------------------
! Perform ufG0T0pp calculatiom
!------------------------------------------------------------------------
if(doufG0T0pp) then
call wall_time(start_GT)
call ufG0T0pp(dotest,TDA_T,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
call wall_time(end_GT)
t_GT = end_GT - start_GT
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ufG0T0pp = ',t_GT,' seconds'
write(*,*) write(*,*)
end if end if
@ -141,7 +150,7 @@ subroutine RGT(dotest,doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,maxS
call wall_time(end_GT) call wall_time(end_GT)
t_GT = end_GT - start_GT t_GT = end_GT - start_GT
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for G0T0 = ',t_GT,' seconds' write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for G0T0eh = ',t_GT,' seconds'
write(*,*) write(*,*)
end if end if
@ -158,7 +167,7 @@ subroutine RGT(dotest,doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,maxS
call wall_time(end_GT) call wall_time(end_GT)
t_GT = end_GT - start_GT t_GT = end_GT - start_GT
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for evGT = ',t_GT,' seconds' write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for evGTeh = ',t_GT,' seconds'
write(*,*) write(*,*)
end if end if
@ -176,7 +185,7 @@ subroutine RGT(dotest,doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,maxS
call wall_time(end_GT) call wall_time(end_GT)
t_GT = end_GT - start_GT t_GT = end_GT - start_GT
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for qsGW = ',t_GT,' seconds' write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for qsGTeh = ',t_GT,' seconds'
write(*,*) write(*,*)
end if end if

33
src/GT/UGT.f90
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@ -1,6 +1,6 @@
subroutine UGT(dotest,doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,maxSCF,thresh,max_diis,doACFDT, & subroutine UGT(dotest,doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp,doG0T0eh,doevGTeh,doqsGTeh,maxSCF,thresh,max_diis,doACFDT, &
exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_T,TDA,dBSE,dTDA,spin_conserved,spin_flip, & exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_T,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
linearize,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc, & linearize,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc, &
ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF) ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
! T-matrix module ! T-matrix module
@ -15,6 +15,7 @@ subroutine UGT(dotest,doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,maxS
logical,intent(in) :: doG0T0pp logical,intent(in) :: doG0T0pp
logical,intent(in) :: doevGTpp logical,intent(in) :: doevGTpp
logical,intent(in) :: doqsGTpp logical,intent(in) :: doqsGTpp
logical,intent(in) :: doufG0T0pp
logical,intent(in) :: doG0T0eh logical,intent(in) :: doG0T0eh
logical,intent(in) :: doevGTeh logical,intent(in) :: doevGTeh
logical,intent(in) :: doqsGTeh logical,intent(in) :: doqsGTeh
@ -85,7 +86,7 @@ subroutine UGT(dotest,doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,maxS
call wall_time(end_GT) call wall_time(end_GT)
t_GT = end_GT - start_GT t_GT = end_GT - start_GT
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for G0T0 = ',t_GT,' seconds' write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for G0T0pp = ',t_GT,' seconds'
write(*,*) write(*,*)
end if end if
@ -103,7 +104,7 @@ subroutine UGT(dotest,doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,maxS
call wall_time(end_GT) call wall_time(end_GT)
t_GT = end_GT - start_GT t_GT = end_GT - start_GT
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for evGT = ',t_GT,' seconds' write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for evGTpp = ',t_GT,' seconds'
write(*,*) write(*,*)
end if end if
@ -121,7 +122,23 @@ subroutine UGT(dotest,doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,maxS
call wall_time(end_GT) call wall_time(end_GT)
t_GT = end_GT - start_GT t_GT = end_GT - start_GT
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for qsGT = ',t_GT,' seconds' write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for qsGTpp = ',t_GT,' seconds'
write(*,*)
end if
!------------------------------------------------------------------------
! Perform ufG0T0pp calculatiom
!------------------------------------------------------------------------
if(doG0T0eh) then
call wall_time(start_GT)
print*,'Unrestricted version of ufG0T0pp not yet implemented! Sorry.'
call wall_time(end_GT)
t_GT = end_GT - start_GT
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for G0T0eh = ',t_GT,' seconds'
write(*,*) write(*,*)
end if end if
@ -153,7 +170,7 @@ subroutine UGT(dotest,doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,maxS
call wall_time(end_GT) call wall_time(end_GT)
t_GT = end_GT - start_GT t_GT = end_GT - start_GT
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for evGT = ',t_GT,' seconds' write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for evGTeh = ',t_GT,' seconds'
write(*,*) write(*,*)
end if end if
@ -169,7 +186,7 @@ subroutine UGT(dotest,doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,maxS
call wall_time(end_GT) call wall_time(end_GT)
t_GT = end_GT - start_GT t_GT = end_GT - start_GT
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for qsGW = ',t_GT,' seconds' write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for qsGTeh = ',t_GT,' seconds'
write(*,*) write(*,*)
end if end if

2
src/GT/ufG0T0pp.f90
View File

@ -54,7 +54,7 @@ subroutine ufG0T0pp(dotest,TDA_T,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
double precision,allocatable :: Y2s(:,:),Y2t(:,:) double precision,allocatable :: Y2s(:,:),Y2t(:,:)
double precision,allocatable :: rho2s(:,:,:),rho2t(:,:,:) double precision,allocatable :: rho2s(:,:,:),rho2t(:,:,:)
logical :: verbose = .false. logical :: verbose = .true.
double precision,parameter :: cutoff1 = 0.01d0 double precision,parameter :: cutoff1 = 0.01d0
double precision,parameter :: cutoff2 = 0.01d0 double precision,parameter :: cutoff2 = 0.01d0
double precision :: eF double precision :: eF

32
src/QuAcK/QuAcK.f90
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@ -13,7 +13,7 @@ program QuAcK
logical :: dophRPA,dophRPAx,docrRPA,doppRPA logical :: dophRPA,dophRPAx,docrRPA,doppRPA
logical :: doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3 logical :: doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3
logical :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW logical :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW
logical :: doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh logical :: doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp,doG0T0eh,doevGTeh,doqsGTeh
integer :: nNuc,nBas integer :: nNuc,nBas
integer :: nC(nspin) integer :: nC(nspin)
@ -92,18 +92,18 @@ program QuAcK
! Method selection ! ! Method selection !
!------------------! !------------------!
call read_methods(doRHF,doUHF,doGHF,doROHF, & call read_methods(doRHF,doUHF,doGHF,doROHF, &
doMP2,doMP3, & doMP2,doMP3, &
doCCD,dopCCD,doDCD,doCCSD,doCCSDT, & doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
dodrCCD,dorCCD,docrCCD,dolCCD, & dodrCCD,dorCCD,docrCCD,dolCCD, &
doCIS,doCIS_D,doCID,doCISD,doFCI, & doCIS,doCIS_D,doCID,doCISD,doFCI, &
dophRPA,dophRPAx,docrRPA,doppRPA, & dophRPA,dophRPAx,docrRPA,doppRPA, &
doG0F2,doevGF2,doqsGF2,doufG0F02, & doG0F2,doevGF2,doqsGF2,doufG0F02, &
doG0F3,doevGF3, & doG0F3,doevGF3, &
doG0W0,doevGW,doqsGW,doSRGqsGW, & doG0W0,doevGW,doqsGW,doSRGqsGW, &
doufG0W0,doufGW, & doufG0W0,doufGW, &
doG0T0pp,doevGTpp,doqsGTpp, & doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp, &
doG0T0eh,doevGTeh,doqsGTeh, & doG0T0eh,doevGTeh,doqsGTeh, &
doRtest,doUtest,doGtest) doRtest,doUtest,doGtest)
!--------------------------! !--------------------------!
@ -199,7 +199,8 @@ program QuAcK
call RQuAcK(doRtest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, & call RQuAcK(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, & 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,doSRGqsGW, & doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW, &
doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,nNuc,nBas,nC,nO,nV,nR,ENuc,ZNuc,rNuc, & doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp,doG0T0eh,doevGTeh,doqsGTeh, &
nNuc,nBas,nC,nO,nV,nR,ENuc,ZNuc,rNuc, &
S,T,V,Hc,X,dipole_int_AO,ERI_AO,maxSCF_HF,max_diis_HF,thresh_HF,level_shift, & S,T,V,Hc,X,dipole_int_AO,ERI_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, & guess_type,mix,reg_MP,maxSCF_CC,max_diis_CC,thresh_CC,spin_conserved,spin_flip,TDA, &
maxSCF_GF,max_diis_GF,renorm_GF,thresh_GF,lin_GF,reg_GF,eta_GF,maxSCF_GW,max_diis_GW,thresh_GW, & maxSCF_GF,max_diis_GF,renorm_GF,thresh_GF,lin_GF,reg_GF,eta_GF,maxSCF_GW,max_diis_GW,thresh_GW, &
@ -214,7 +215,8 @@ program QuAcK
call UQuAcK(doUtest,doUHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, & call UQuAcK(doUtest,doUHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
dodrCCD,dorCCD,docrCCD,dolCCD,doCIS,doCIS_D,doCID,doCISD,doFCI,dophRPA,dophRPAx,docrRPA,doppRPA, & 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,doSRGqsGW, & doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW, &
doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,nNuc,nBas,nC,nO,nV,nR,ENuc,ZNuc,rNuc, & doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp,doG0T0eh,doevGTeh,doqsGTeh, &
nNuc,nBas,nC,nO,nV,nR,ENuc,ZNuc,rNuc, &
S,T,V,Hc,X,dipole_int_AO,ERI_AO,maxSCF_HF,max_diis_HF,thresh_HF,level_shift, & S,T,V,Hc,X,dipole_int_AO,ERI_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, & guess_type,mix,reg_MP,maxSCF_CC,max_diis_CC,thresh_CC,spin_conserved,spin_flip,TDA, &
maxSCF_GF,max_diis_GF,renorm_GF,thresh_GF,lin_GF,reg_GF,eta_GF,maxSCF_GW,max_diis_GW,thresh_GW, & maxSCF_GF,max_diis_GF,renorm_GF,thresh_GF,lin_GF,reg_GF,eta_GF,maxSCF_GW,max_diis_GW,thresh_GW, &

16
src/QuAcK/RQuAcK.f90
View File

@ -1,7 +1,8 @@
subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, & subroutine RQuAcK(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, & 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,doSRGqsGW, & doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW, &
doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,nNuc,nBas,nC,nO,nV,nR,ENuc,ZNuc,rNuc, & doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp,doG0T0eh,doevGTeh,doqsGTeh, &
nNuc,nBas,nC,nO,nV,nR,ENuc,ZNuc,rNuc, &
S,T,V,Hc,X,dipole_int_AO,ERI_AO,maxSCF_HF,max_diis_HF,thresh_HF,level_shift, & S,T,V,Hc,X,dipole_int_AO,ERI_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, & guess_type,mix,reg_MP,maxSCF_CC,max_diis_CC,thresh_CC,singlet,triplet,TDA, &
maxSCF_GF,max_diis_GF,renorm_GF,thresh_GF,lin_GF,reg_GF,eta_GF,maxSCF_GW,max_diis_GW,thresh_GW, & maxSCF_GF,max_diis_GF,renorm_GF,thresh_GF,lin_GF,reg_GF,eta_GF,maxSCF_GW,max_diis_GW,thresh_GW, &
@ -25,7 +26,8 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
logical,intent(in) :: dophRPA,dophRPAx,docrRPA,doppRPA logical,intent(in) :: dophRPA,dophRPAx,docrRPA,doppRPA
logical,intent(in) :: doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3 logical,intent(in) :: doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3
logical,intent(in) :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW logical,intent(in) :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW
logical,intent(in) :: doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh logical,intent(in) :: doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp
logical,intent(in) :: doG0T0eh,doevGTeh,doqsGTeh
integer,intent(in) :: nNuc,nBas integer,intent(in) :: nNuc,nBas
integer,intent(in) :: nC integer,intent(in) :: nC
@ -319,15 +321,15 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
! T-matrix module ! ! T-matrix module !
!-----------------! !-----------------!
doGT = doG0T0pp .or. doevGTpp .or. doqsGTpp .or. doG0T0eh .or. doevGTeh .or. doqsGTeh doGT = doG0T0pp .or. doevGTpp .or. doqsGTpp .or. doufG0T0pp .or. doG0T0eh .or. doevGTeh .or. doqsGTeh
if(doGT) then if(doGT) then
call wall_time(start_GT) call wall_time(start_GT)
call RGT(dotest,doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,maxSCF_GT,thresh_GT,max_diis_GT, & call RGT(dotest,doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp,doG0T0eh,doevGTeh,doqsGTeh, &
doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet, & maxSCF_GT,thresh_GT,max_diis_GT,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE, &
lin_GT,eta_GT,reg_GT,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc, & TDA_T,TDA,dBSE,dTDA,singlet,triplet,lin_GT,eta_GT,reg_GT,nNuc,ZNuc,rNuc,ENuc, &
ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF) nBas,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
call wall_time(end_GT) call wall_time(end_GT)
t_GT = end_GT - start_GT t_GT = end_GT - start_GT

14
src/QuAcK/UQuAcK.f90
View File

@ -1,7 +1,8 @@
subroutine UQuAcK(dotest,doUHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, & subroutine UQuAcK(dotest,doUHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
dodrCCD,dorCCD,docrCCD,dolCCD,doCIS,doCIS_D,doCID,doCISD,doFCI,dophRPA,dophRPAx,docrRPA,doppRPA, & 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,doSRGqsGW, & doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW, &
doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,nNuc,nBas,nC,nO,nV,nR,ENuc,ZNuc,rNuc, & doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp,doG0T0eh,doevGTeh,doqsGTeh, &
nNuc,nBas,nC,nO,nV,nR,ENuc,ZNuc,rNuc, &
S,T,V,Hc,X,dipole_int_AO,ERI_AO,maxSCF_HF,max_diis_HF,thresh_HF,level_shift, & S,T,V,Hc,X,dipole_int_AO,ERI_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, & guess_type,mix,reg_MP,maxSCF_CC,max_diis_CC,thresh_CC,spin_conserved,spin_flip,TDA, &
maxSCF_GF,max_diis_GF,renorm_GF,thresh_GF,lin_GF,reg_GF,eta_GF,maxSCF_GW,max_diis_GW,thresh_GW, & maxSCF_GF,max_diis_GF,renorm_GF,thresh_GF,lin_GF,reg_GF,eta_GF,maxSCF_GW,max_diis_GW,thresh_GW, &
@ -23,7 +24,8 @@ subroutine UQuAcK(dotest,doUHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,do
logical,intent(in) :: dophRPA,dophRPAx,docrRPA,doppRPA logical,intent(in) :: dophRPA,dophRPAx,docrRPA,doppRPA
logical,intent(in) :: doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3 logical,intent(in) :: doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3
logical,intent(in) :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW logical,intent(in) :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW
logical,intent(in) :: doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh logical,intent(in) :: doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp
logical,intent(in) :: doG0T0eh,doevGTeh,doqsGTeh
integer,intent(in) :: nNuc,nBas integer,intent(in) :: nNuc,nBas
integer,intent(in) :: nC(nspin) integer,intent(in) :: nC(nspin)
@ -341,9 +343,9 @@ subroutine UQuAcK(dotest,doUHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,do
if(doGT) then if(doGT) then
call wall_time(start_GT) call wall_time(start_GT)
call UGT(dotest,doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,maxSCF_GT,thresh_GT,max_diis_GT, & call UGT(dotest,doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp,doG0T0eh,doevGTeh,doqsGTeh,maxSCF_GT,thresh_GT,max_diis_GT, &
doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_T,TDA,dBSE,dTDA,spin_conserved,spin_flip, & doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_T,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
lin_GT,eta_GT,reg_GT,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EUHF,S,X,T,V,Hc, & lin_GT,eta_GT,reg_GT,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EUHF,S,X,T,V,Hc, &
ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,eHF) ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,eHF)
call wall_time(end_GT) call wall_time(end_GT)

56
src/QuAcK/read_methods.f90
View File

@ -1,15 +1,15 @@
subroutine read_methods(doRHF,doUHF,doGHF,doROHF, & subroutine read_methods(doRHF,doUHF,doGHF,doROHF, &
doMP2,doMP3, & doMP2,doMP3, &
doCCD,dopCCD,doDCD,doCCSD,doCCSDT, & doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
do_drCCD,do_rCCD,do_crCCD,do_lCCD, & do_drCCD,do_rCCD,do_crCCD,do_lCCD, &
doCIS,doCIS_D,doCID,doCISD,doFCI, & doCIS,doCIS_D,doCID,doCISD,doFCI, &
dophRPA,dophRPAx,docrRPA,doppRPA, & dophRPA,dophRPAx,docrRPA,doppRPA, &
doG0F2,doevGF2,doqsGF2,doufG0F02, & doG0F2,doevGF2,doqsGF2,doufG0F02, &
doG0F3,doevGF3, & doG0F3,doevGF3, &
doG0W0,doevGW,doqsGW,doSRGqsGW, & doG0W0,doevGW,doqsGW,doSRGqsGW, &
doufG0W0,doufGW, & doufG0W0,doufGW, &
doG0T0pp,doevGTpp,doqsGTpp, & doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp, &
doG0T0eh,doevGTeh,doqsGTeh, & doG0T0eh,doevGTeh,doqsGTeh, &
doRtest,doUtest,doGtest) doRtest,doUtest,doGtest)
! Read desired methods ! Read desired methods
@ -26,7 +26,7 @@ subroutine read_methods(doRHF,doUHF,doGHF,doROHF, &
logical,intent(out) :: dophRPA,dophRPAx,docrRPA,doppRPA logical,intent(out) :: dophRPA,dophRPAx,docrRPA,doppRPA
logical,intent(out) :: doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3 logical,intent(out) :: doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3
logical,intent(out) :: doG0W0,doevGW,doqsGW,doSRGqsGW,doufG0W0,doufGW logical,intent(out) :: doG0W0,doevGW,doqsGW,doSRGqsGW,doufG0W0,doufGW
logical,intent(out) :: doG0T0pp,doevGTpp,doqsGTpp logical,intent(out) :: doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp
logical,intent(out) :: doG0T0eh,doevGTeh,doqsGTeh logical,intent(out) :: doG0T0eh,doevGTeh,doqsGTeh
logical,intent(out) :: doRtest,doUtest,doGtest logical,intent(out) :: doRtest,doUtest,doGtest
@ -160,23 +160,31 @@ subroutine read_methods(doRHF,doUHF,doGHF,doROHF, &
if(ans5 == 'T') doufG0W0 = .true. if(ans5 == 'T') doufG0W0 = .true.
if(ans6 == 'T') doufGW = .true. if(ans6 == 'T') doufGW = .true.
! Read GT methods ! Read GTpp methods
doG0T0pp = .false. doG0T0pp = .false.
doevGTpp = .false. doevGTpp = .false.
doqsGTpp = .false. doqsGTpp = .false.
doG0T0eh = .false. doufG0T0pp = .false.
doevGTeh = .false.
doqsGTeh = .false.
read(1,*) read(1,*)
read(1,*) ans1,ans2,ans3,ans4,ans5,ans6 read(1,*) ans1,ans2,ans3,ans4
if(ans1 == 'T') doG0T0pp = .true. if(ans1 == 'T') doG0T0pp = .true.
if(ans2 == 'T') doevGTpp = .true. if(ans2 == 'T') doevGTpp = .true.
if(ans3 == 'T') doqsGTpp = .true. if(ans3 == 'T') doqsGTpp = .true.
if(ans4 == 'T') doG0T0eh = .true. if(ans4 == 'T') doufG0T0pp = .true.
if(ans5 == 'T') doevGTeh = .true.
if(ans6 == 'T') doqsGTeh = .true. ! Read GTeh methods
doG0T0eh = .false.
doevGTeh = .false.
doqsGTeh = .false.
read(1,*)
read(1,*) ans1,ans2,ans3
if(ans1 == 'T') doG0T0eh = .true.
if(ans2 == 'T') doevGTeh = .true.
if(ans3 == 'T') doqsGTeh = .true.
! Read test ! Read test