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qsUGT still not working

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EnzoMonino 2022-02-25 11:33:13 +01:00
parent 9f2bb3ba7d
commit f8880b24e1
4 changed files with 11 additions and 9 deletions
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2
input/methods
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@ -1,5 +1,5 @@
# RHF UHF KS MOM # RHF UHF KS MOM
F T F F T F F F
# MP2* MP3 MP2-F12 # MP2* MP3 MP2-F12
F F F F F F
# CCD pCCD DCD CCSD CCSD(T) # CCD pCCD DCD CCSD CCSD(T)

6
input/options
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@ -1,17 +1,17 @@
# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess level_shift stability # HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess level_shift stability
256 0.00001 T 5 2 1 T 0.0 F 256 0.0000001 T 5 2 1 F 0.0 F
# MP: # MP:
# CC: maxSCF thresh DIIS n_diis # CC: maxSCF thresh DIIS n_diis
64 0.00001 T 5 64 0.00001 T 5
# spin: TDA singlet triplet spin_conserved spin_flip # spin: TDA singlet triplet spin_conserved spin_flip
T T T T T F T T T T
# GF: maxSCF thresh DIIS n_diis lin eta renorm reg # GF: maxSCF thresh DIIS n_diis lin eta renorm reg
256 0.00001 T 5 T 0.0 3 F 256 0.00001 T 5 T 0.0 3 F
# GW: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 reg # GW: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 reg
256 0.00001 T 5 T 0.0 F F T F F F 256 0.00001 T 5 T 0.0 F F T F F F
# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg # GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
256 0.00001 T 5 T 0.0 F F 10 0.00001 T 5 T 0.0 F F
# ACFDT: AC Kx XBS # ACFDT: AC Kx XBS
F F T F F T
# BSE: BSE dBSE dTDA evDyn # BSE: BSE dBSE dTDA evDyn

6
src/GT/print_qsUGT.f90
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@ -1,4 +1,4 @@
subroutine print_qsUGT(nBas,nO,nSCF,Conv,eHF,ENuc,EUHF,SigT,Z,eGT,ET,EV,EJ,Ex,EcGM,EcRPA,EqsGT) subroutine print_qsUGT(nBas,nO,nSCF,Conv,thresh,eHF,eGT,c,SigT,Z,ENuc,ET,EV,EJ,Ex,EcGM,EcRPA,EqsGT,dipole)
! Print one-electron energies and other stuff for UG0T0 ! Print one-electron energies and other stuff for UG0T0
@ -9,8 +9,8 @@ subroutine print_qsUGT(nBas,nO,nSCF,Conv,eHF,ENuc,EUHF,SigT,Z,eGT,ET,EV,EJ,Ex,Ec
integer,intent(in) :: nO(nspin) integer,intent(in) :: nO(nspin)
integer,intent(in) :: nSCF integer,intent(in) :: nSCF
double precision,intent(in) :: Conv double precision,intent(in) :: Conv
double precision,intent(in) :: thresh
double precision,intent(in) :: ENuc double precision,intent(in) :: ENuc
double precision,intent(in) :: EUHF
double precision,intent(in) :: ET(nspin) double precision,intent(in) :: ET(nspin)
double precision,intent(in) :: EV(nspin) double precision,intent(in) :: EV(nspin)
double precision,intent(in) :: EJ(nsp) double precision,intent(in) :: EJ(nsp)
@ -22,6 +22,8 @@ subroutine print_qsUGT(nBas,nO,nSCF,Conv,eHF,ENuc,EUHF,SigT,Z,eGT,ET,EV,EJ,Ex,Ec
double precision,intent(in) :: SigT(nBas,nBas,nspin) double precision,intent(in) :: SigT(nBas,nBas,nspin)
double precision,intent(in) :: Z(nBas,nspin) double precision,intent(in) :: Z(nBas,nspin)
double precision,intent(in) :: eGT(nBas,nspin) double precision,intent(in) :: eGT(nBas,nspin)
double precision,intent(in) :: c(nBas,nBas,nspin)
double precision,intent(in) :: dipole(ncart)
integer :: p integer :: p
integer :: ispin integer :: ispin

6
src/GT/qsUGT.f90
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@ -315,9 +315,9 @@ subroutine qsUGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE, &
do ispin=1,nspin do ispin=1,nspin
F(:,:,ispin) = Hc(:,:) + J(:,:,ispin) + J(:,:,mod(ispin,2)+1) + K(:,:,ispin) & F(:,:,ispin) = Hc(:,:) + J(:,:,ispin) + J(:,:,mod(ispin,2)+1) + K(:,:,ispin) &
+ SigT(:,:,ispin) + SigTp(:,:,ispin)
end do end do
! Compute commutator and convergence criteria ! Compute commutator and convergence criteria
do ispin=1,nspin do ispin=1,nspin
@ -403,7 +403,7 @@ subroutine qsUGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE, &
do ispin=1,nspin do ispin=1,nspin
Ex(ispin) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,ispin),K(:,:,ispin))) Ex(ispin) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,ispin),K(:,:,ispin)))
end do end do
write(*,*) 'EcGM', EcGM(1)
! Total energy ! Total energy
EqsGT = sum(ET(:)) + sum(EV(:)) + sum(EJ(:)) + sum(Ex(:)) EqsGT = sum(ET(:)) + sum(EV(:)) + sum(EJ(:)) + sum(Ex(:))