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quack
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working toward ufG0F02

This commit is contained in:
Antoine Marie 2023-12-03 21:07:30 +01:00
parent 9076855abe
commit 836e244d69
8 changed files with 78 additions and 42 deletions
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6
input/methods.default
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@ -1,5 +1,5 @@
# RHF UHF GHF ROHF
F F F F
F T F F
# MP2 MP3
F F
# CCD pCCD DCD CCSD CCSD(T)
@ -10,8 +10,8 @@
F F F F F
# phRPA phRPAx crRPA ppRPA
F F F F
# G0F2 evGF2 qsGF2 G0F3 evGF3
F F F F F
# G0F2 evGF2 qsGF2 ADC2 G0F3 evGF3
F F F F F F
# G0W0 evGW qsGW SRG-qsGW ufG0W0 ufGW
F F F F F F
# G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh

23
src/GF/RGF.f90
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@ -1,6 +1,6 @@
subroutine RGF(dotest,doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3,renorm,maxSCF,thresh,max_diis, &
dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,linearize,eta,regularize, &
nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI, &
subroutine RGF(dotest,doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,renorm,maxSCF,thresh,max_diis, &
dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,linearize,eta,regularize, &
nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI, &
dipole_int_AO,dipole_int,PHF,cHF,epsHF)
! Green's function module
@ -15,6 +15,7 @@ subroutine RGF(dotest,doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3,renorm,maxSCF,thresh
logical,intent(in) :: doG0F2
logical,intent(in) :: doevGF2
logical,intent(in) :: doqsGF2
logical,intent(in) :: doufG0F02
logical,intent(in) :: doG0F3
logical,intent(in) :: doevGF3
@ -113,6 +114,22 @@ subroutine RGF(dotest,doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3,renorm,maxSCF,thresh
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for qsGF2 = ',t_GF,' seconds'
write(*,*)
end if
!------------------------------------------------------------------------
! Perform ufG0F02 calculation
!------------------------------------------------------------------------
if(doufG0F02) then
call wall_time(start_GF)
call ufRG0F02(dotest,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,epsHF)
call wall_time(end_GF)
t_GF = end_GF - start_GF
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ufG0F02 = ',t_GF,' seconds'
write(*,*)
end if
!------------------------------------------------------------------------

21
src/GF/UGF.f90
View File

@ -1,4 +1,4 @@
subroutine UGF(dotest,doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3,renorm,maxSCF,thresh,max_diis, &
subroutine UGF(dotest,doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,renorm,maxSCF,thresh,max_diis, &
dophBSE,doppBSE,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,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb, &
dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
@ -15,6 +15,7 @@ subroutine UGF(dotest,doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3,renorm,maxSCF,thresh
logical,intent(in) :: doG0F2
logical,intent(in) :: doevGF2
logical,intent(in) :: doqsGF2
logical,intent(in) :: doufG0F02
logical,intent(in) :: doG0F3
logical,intent(in) :: doevGF3
@ -118,7 +119,23 @@ subroutine UGF(dotest,doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3,renorm,maxSCF,thresh
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for qsGF2 = ',t_GF,' seconds'
write(*,*)
end if
end if
!------------------------------------------------------------------------
! Perform ufG0F02 calculation
!------------------------------------------------------------------------
if(doufG0F02) then
!call wall_time(start_GF)
!call ufUG0F02()
!call wall_time(end_GF)
print*,'Unrestricted version of ufG0F02 not yet implemented! Sorry.'
!t_GF = end_GF - start_GF
!write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ufG0F02 = ',t_GF,' seconds'
!write(*,*)
end if
!------------------------------------------------------------------------
! Compute G0F3 electronic binding energies

10
src/GW/ufG0W0.f90
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@ -491,14 +491,14 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
write(*,*)'-------------------------------------------------------------'
write(*,*)
end if
end if ! If state s should be print
end do
end do ! Loop on s
end if
end if ! If TDA
end if
end if ! If verbose
end do
end do ! Loop on the orbital in the e block
end subroutine

8
src/QuAcK/QuAcK.f90
View File

@ -11,7 +11,7 @@ program QuAcK
logical :: dodrCCD,dorCCD,docrCCD,dolCCD
logical :: doCIS,doCIS_D,doCID,doCISD,doFCI
logical :: dophRPA,dophRPAx,docrRPA,doppRPA
logical :: doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3
logical :: doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3
logical :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW
logical :: doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh
@ -98,7 +98,7 @@ program QuAcK
dodrCCD,dorCCD,docrCCD,dolCCD, &
doCIS,doCIS_D,doCID,doCISD,doFCI, &
dophRPA,dophRPAx,docrRPA,doppRPA, &
doG0F2,doevGF2,doqsGF2, &
doG0F2,doevGF2,doqsGF2,doufG0F02, &
doG0F3,doevGF3, &
doG0W0,doevGW,doqsGW,doSRGqsGW, &
doufG0W0,doufGW, &
@ -198,7 +198,7 @@ program QuAcK
if(doRQuAcK) &
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, &
doG0F2,doevGF2,doqsGF2,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, &
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, &
@ -213,7 +213,7 @@ program QuAcK
if(doUQuAcK) &
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, &
doG0F2,doevGF2,doqsGF2,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, &
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, &

12
src/QuAcK/RQuAcK.f90
View File

@ -1,6 +1,6 @@
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, &
doG0F2,doevGF2,doqsGF2,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, &
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, &
@ -23,7 +23,7 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
logical,intent(in) :: dodrCCD,dorCCD,docrCCD,dolCCD
logical,intent(in) :: doCIS,doCIS_D,doCID,doCISD,doFCI
logical,intent(in) :: dophRPA,dophRPAx,docrRPA,doppRPA
logical,intent(in) :: doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3
logical,intent(in) :: doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3
logical,intent(in) :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW
logical,intent(in) :: doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh
@ -277,14 +277,14 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
! Green's function module !
!-------------------------!
doGF = doG0F2 .or. doevGF2 .or. doqsGF2 .or. doG0F3 .or. doevGF3
doGF = doG0F2 .or. doevGF2 .or. doqsGF2 .or. doufG0F02 .or. doG0F3 .or. doevGF3
if(doGF) then
call wall_time(start_GF)
call RGF(dotest,doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3,renorm_GF,maxSCF_GF,thresh_GF,max_diis_GF, &
dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,lin_GF,eta_GF,reg_GF, &
nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc,ERI_AO,ERI_MO, &
call RGF(dotest,doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,renorm_GF,maxSCF_GF,thresh_GF,max_diis_GF, &
dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,lin_GF,eta_GF,reg_GF, &
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_MO,PHF,cHF,eHF)
call wall_time(end_GF)

12
src/QuAcK/UQuAcK.f90
View File

@ -1,6 +1,6 @@
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, &
doG0F2,doevGF2,doqsGF2,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, &
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, &
@ -21,7 +21,7 @@ subroutine UQuAcK(dotest,doUHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,do
logical,intent(in) :: dodrCCD,dorCCD,docrCCD,dolCCD
logical,intent(in) :: doCIS,doCIS_D,doCID,doCISD,doFCI
logical,intent(in) :: dophRPA,dophRPAx,docrRPA,doppRPA
logical,intent(in) :: doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3
logical,intent(in) :: doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3
logical,intent(in) :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW
logical,intent(in) :: doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh
@ -294,14 +294,14 @@ subroutine UQuAcK(dotest,doUHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,do
! Green's function module !
!-------------------------!
doGF = doG0F2 .or. doevGF2 .or. doqsGF2 .or. doG0F3 .or. doevGF3
doGF = doG0F2 .or. doevGF2 .or. doqsGF2 .or. doufG0F02 .or. doG0F3 .or. doevGF3
if(doGF) then
call wall_time(start_GF)
call UGF(dotest,doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3,renorm_GF,maxSCF_GF,thresh_GF,max_diis_GF, &
dophBSE,doppBSE,TDA,dBSE,dTDA,spin_conserved,spin_flip,lin_GF,eta_GF,reg_GF, &
nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EUHF,S,X,T,V,Hc,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb, &
call UGF(dotest,doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,renorm_GF,maxSCF_GF,thresh_GF,max_diis_GF, &
dophBSE,doppBSE,TDA,dBSE,dTDA,spin_conserved,spin_flip,lin_GF,eta_GF,reg_GF, &
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)
call wall_time(end_GF)

28
src/QuAcK/read_methods.f90
View File

@ -4,7 +4,7 @@ subroutine read_methods(doRHF,doUHF,doGHF,doROHF, &
do_drCCD,do_rCCD,do_crCCD,do_lCCD, &
doCIS,doCIS_D,doCID,doCISD,doFCI, &
dophRPA,dophRPAx,docrRPA,doppRPA, &
doG0F2,doevGF2,doqsGF2, &
doG0F2,doevGF2,doqsGF2,doufG0F02, &
doG0F3,doevGF3, &
doG0W0,doevGW,doqsGW,doSRGqsGW, &
doufG0W0,doufGW, &
@ -24,7 +24,7 @@ subroutine read_methods(doRHF,doUHF,doGHF,doROHF, &
logical,intent(out) :: do_drCCD,do_rCCD,do_crCCD,do_lCCD
logical,intent(out) :: doCIS,doCIS_D,doCID,doCISD,doFCI
logical,intent(out) :: dophRPA,dophRPAx,docrRPA,doppRPA
logical,intent(out) :: doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3
logical,intent(out) :: doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3
logical,intent(out) :: doG0W0,doevGW,doqsGW,doSRGqsGW,doufG0W0,doufGW
logical,intent(out) :: doG0T0pp,doevGTpp,doqsGTpp
logical,intent(out) :: doG0T0eh,doevGTeh,doqsGTeh
@ -126,19 +126,21 @@ subroutine read_methods(doRHF,doUHF,doGHF,doROHF, &
! Read Green's function methods
doG0F2 = .false.
doevGF2 = .false.
doqsGF2 = .false.
doG0F3 = .false.
doevGF3 = .false.
doG0F2 = .false.
doevGF2 = .false.
doqsGF2 = .false.
doufG0F02 = .false.
doG0F3 = .false.
doevGF3 = .false.
read(1,*)
read(1,*) ans1,ans2,ans3,ans4,ans5
if(ans1 == 'T') doG0F2 = .true.
if(ans2 == 'T') doevGF2 = .true.
if(ans3 == 'T') doqsGF2 = .true.
if(ans4 == 'T') doG0F3 = .true.
if(ans5 == 'T') doevGF3 = .true.
read(1,*) ans1,ans2,ans3,ans4,ans5,ans6
if(ans1 == 'T') doG0F2 = .true.
if(ans2 == 'T') doevGF2 = .true.
if(ans3 == 'T') doqsGF2 = .true.
if(ans4 == 'T') doufG0F02 = .true.
if(ans5 == 'T') doG0F3 = .true.
if(ans6 == 'T') doevGF3 = .true.
! Read GW methods