PTEROSOR/QuAcK
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added cG0F2

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This commit is contained in:
Loris Burth 2025-03-25 15:34:14 +01:00
parent 39a06a137d
commit 738cdde624
8 changed files with 51 additions and 26 deletions
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24
src/GF/RGF.f90
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@ -1,7 +1,8 @@
subroutine RGF(dotest,doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,renorm,maxSCF, &
subroutine RGF(dotest,doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,docG0F2, &
renorm,maxSCF, &
thresh,max_diis,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,linearize, &
eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nOrb,nC,nO,nV,nR,nS,ERHF, &
S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
S,X,T,V,Hc,ERI_AO,ERI_MO,CAP,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
! Green's function module
@ -13,6 +14,7 @@ subroutine RGF(dotest,doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,renorm,max
logical,intent(in) :: dotest
logical,intent(in) :: doG0F2
logical,intent(in) :: docG0F2
logical,intent(in) :: doevGF2
logical,intent(in) :: doqsGF2
logical,intent(in) :: doufG0F02
@ -52,6 +54,7 @@ subroutine RGF(dotest,doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,renorm,max
double precision,intent(in) :: cHF(nBas,nOrb)
double precision,intent(in) :: PHF(nBas,nBas)
double precision,intent(in) :: S(nBas,nBas)
double precision,intent(in) :: CAP(nBas,nBas)
double precision,intent(in) :: T(nBas,nBas)
double precision,intent(in) :: V(nBas,nBas)
double precision,intent(in) :: Hc(nBas,nBas)
@ -168,4 +171,21 @@ subroutine RGF(dotest,doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,renorm,max
end if
!------------------------------------------------------------------------
! Compute complex G0F2 electronic binding energies
!------------------------------------------------------------------------
if(doG0F2) then
call wall_time(start_GF)
call cRG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet, &
linearize,eta,regularize,nBas,nOrb,nC,nO,nV,nR,nS, &
ENuc,ERHF,ERI_MO,CAP,dipole_int_MO,eHF)
call wall_time(end_GF)
t_GF = end_GF - start_GF
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for GF2 = ',t_GF,' seconds'
write(*,*)
end if
end subroutine

5
src/GW/cRG0W0.f90
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@ -135,10 +135,7 @@ subroutine cRG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TD
! Linearized or graphical solution?
Re_eGWlin(:) = eHF(:) + Re_Z(:)*Re_SigC(:) - Im_Z(:)*Im_SigC(:)
Im_eGWlin(:) = Re_Z(:)*Im_SigC(:) + Im_Z(:)*Re_SigC(:)
do p = 1, nOrb
Im_eGWlin(p) = Im_eGWlin(p) + CAP(p,p)
end do
Im_eGWlin(:) = e_cap(:) + Re_Z(:)*Im_SigC(:) + Im_Z(:)*Re_SigC(:)
if(linearize) then

7
src/GW/cRGW_self_energy_diag.f90
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@ -25,8 +25,8 @@ subroutine cRGW_self_energy_diag(eta,nBas,nOrb,nC,nO,nV,nR,nS,e,Om,rho,EcGM,Re_S
integer :: i,a,p,m
double precision :: num,eps
double precision :: eta_tilde
double precision :: Re_DS(nBas)
double precision :: Im_DS(nBas)
double precision,allocatable :: Re_DS(:)
double precision,allocatable :: Im_DS(:)
! Output variables
@ -37,6 +37,7 @@ subroutine cRGW_self_energy_diag(eta,nBas,nOrb,nC,nO,nV,nR,nS,e,Om,rho,EcGM,Re_S
double precision,intent(out) :: EcGM
! Initialize
allocate(Re_DS(nBas),Im_DS(nBas))
Re_Sig(:) = 0d0
Im_Sig(:) = 0d0
Re_DS(:) = 0d0
@ -97,5 +98,5 @@ subroutine cRGW_self_energy_diag(eta,nBas,nOrb,nC,nO,nV,nR,nS,e,Om,rho,EcGM,Re_S
! Compute renormalization factor from derivative
Re_Z(:) = (1d0-Re_DS(:))/((1d0 - Re_DS(:))**2 + Im_DS(:)**2)
Im_Z(:) = Im_DS(:)/((1d0 - Re_DS(:))**2 + Im_DS(:)**2)
deallocate(Re_DS,Im_DS)
end subroutine

1
src/HF/cRHF.f90
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@ -154,7 +154,6 @@ subroutine cRHF(dotest,maxSCF,thresh,max_diis,guess_type,level_shift,ENuc, &
n_diis = min(n_diis+1,max_diis)
call complex_DIIS_extrapolation(rcond,nBasSq,nBasSq,n_diis,err_diis,F_diis,err,F)
if (rcond<1.0d-10) write(*,*) "!!! DIIS system ill conditioned: rcond = ", rcond," !!!"
end if
! Level shift
if(level_shift > 0d0 .and. Conv > thresh) call complex_level_shifting(level_shift,nBas,nBas,nO,S,c,F)

7
src/HF/print_cRHF.f90
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@ -46,7 +46,7 @@ subroutine print_cRHF(nBas, nOrb, nO, eHF, cHF, ENuc, ET, EV, EW,EJ, EK, ERHF)
write(*,'(A69)') '---------------------------------------------------------'
write(*,'(A33)') ' Summary '
write(*,'(A69)') '---------------------------------------------------------'
write(*,'(A33,1X,F16.10,1X,A1,F16.10,A1,A3)') ' One-electron energy = ',real(ET + EV),'+',aimag(ET+EV),'i',' au'
write(*,'(A33,1X,F16.10,1X,A1,F16.10,A1,A3)') ' One-electron energy = ',real(ET + EV +EW),'+',aimag(ET+EV+EW),'i',' au'
write(*,'(A33,1X,F16.10,1X,A1,F16.10,A1,A3)') ' Kinetic energy = ',real(ET),'+',aimag(ET),'i',' au'
write(*,'(A33,1X,F16.10,1X,A1,F16.10,A1,A3)') ' Potential energy = ',real(EV),'+',aimag(EV),'i',' au'
write(*,'(A33,1X,F16.10,1X,A1,F16.10,A1,A3)') ' CAP energy = ',real(EW),'+',aimag(EW),'i',' au'
@ -81,5 +81,10 @@ subroutine print_cRHF(nBas, nOrb, nO, eHF, cHF, ENuc, ET, EV, EW,EJ, EK, ERHF)
write(*,'(A37)') '-------------------------------'
call complex_vecout(nOrb, eHF)
write(*,*)
write(*,'(A37)') '-------------------------------'
write(*,'(A37)') ' cRHF orbital energies (eV) '
write(*,'(A37)') '-------------------------------'
call complex_vecout(nOrb, eHF*HaToeV)
write(*,*)
end subroutine

6
src/QuAcK/QuAcK.f90
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@ -13,7 +13,7 @@ program QuAcK
logical :: dophRPA,dophRPAx,docrRPA,doppRPA
logical :: doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3
logical :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW
logical :: docG0W0
logical :: docG0W0,docG0F2
logical :: doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp,doG0T0eh,doevGTeh,doqsGTeh
integer :: nNuc
@ -127,7 +127,7 @@ program QuAcK
doG0W0,doevGW,doqsGW,doufG0W0,doufGW, &
doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp, &
doG0T0eh,doevGTeh,doqsGTeh, &
docG0W0, &
docG0W0,docG0F2, &
doRtest,doUtest,doGtest)
!--------------------------!
@ -258,7 +258,7 @@ program QuAcK
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, &
docG0W0, &
docG0W0,docG0F2, &
nNuc,nBas,nOrb,nC,nO,nV,nR,ENuc,ZNuc,rNuc, &
S,T,V,Hc,CAP,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, &

12
src/QuAcK/RQuAcK.f90
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@ -3,7 +3,7 @@ subroutine RQuAcK(working_dir,use_gpu,dotest,doRHF,doROHF,docRHF,
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, &
docG0W0, &
docG0W0,docG0F2, &
nNuc,nBas,nOrb,nC,nO,nV,nR,ENuc,ZNuc,rNuc, &
S,T,V,Hc,CAP_AO,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, &
@ -34,7 +34,7 @@ subroutine RQuAcK(working_dir,use_gpu,dotest,doRHF,doROHF,docRHF,
logical,intent(in) :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW
logical,intent(in) :: doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp
logical,intent(in) :: doG0T0eh,doevGTeh,doqsGTeh
logical,intent(in) :: docG0W0
logical,intent(in) :: docG0W0,docG0F2
integer,intent(in) :: nNuc,nBas,nOrb
integer,intent(in) :: nC
@ -207,7 +207,7 @@ subroutine RQuAcK(working_dir,use_gpu,dotest,doRHF,doROHF,docRHF,
! 4-index transform
call AOtoMO_ERI_RHF(nBas,nOrb,cHF,ERI_AO,ERI_MO)
if (docG0W0) call AOtoMO(nBas,nOrb,cHF,CAP_AO,CAP_MO) ! Add the different cases for cGW methods when implemented
if (docG0W0 .or. docG0F2) call AOtoMO(nBas,nOrb,cHF,CAP_AO,CAP_MO) ! Add the different cases for cGW methods when implemented
call wall_time(end_AOtoMO)
t_AOtoMO = end_AOtoMO - start_AOtoMO
@ -327,15 +327,15 @@ subroutine RQuAcK(working_dir,use_gpu,dotest,doRHF,doROHF,docRHF,
! Green's function module !
!-------------------------!
doGF = doG0F2 .or. doevGF2 .or. doqsGF2 .or. doufG0F02 .or. doG0F3 .or. doevGF3
doGF = doG0F2 .or. doevGF2 .or. doqsGF2 .or. doufG0F02 .or. doG0F3 .or. doevGF3 .or. docG0F2
if(doGF) then
call wall_time(start_GF)
call RGF(dotest,doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,renorm_GF,maxSCF_GF, &
call RGF(dotest,doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,docG0F2,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,nOrb,nC,nO,nV,nR,nS,ERHF, &
S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
S,X,T,V,Hc,ERI_AO,ERI_MO,CAP_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
call wall_time(end_GF)
t_GF = end_GF - start_GF

11
src/QuAcK/read_methods.f90
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@ -10,7 +10,7 @@ subroutine read_methods(working_dir, &
doG0W0,doevGW,doqsGW,doufG0W0,doufGW, &
doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp, &
doG0T0eh,doevGTeh,doqsGTeh, &
docG0W0, &
docG0W0,docG0F2, &
doRtest,doUtest,doGtest)
! Read desired methods
@ -33,7 +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) :: docG0W0
logical,intent(out) :: docG0W0,docG0F2
logical,intent(out) :: doRtest,doUtest,doGtest
@ -205,12 +205,15 @@ subroutine read_methods(working_dir, &
if(ans2 == 'T') doevGTeh = .true.
if(ans3 == 'T') doqsGTeh = .true.
! Read CAP-GW methods
! Read Complex methods
docG0W0 = .false.
doG0F2 = .false.
read(1,*)
read(1,*) ans1
read(1,*) ans1,ans2
if(ans1 == 'T') docG0W0 = .true.
if(ans2 == 'T') docG0F2 = .true.
! Read test