From f8880b24e1184979390243a5a954e06219e1d64f Mon Sep 17 00:00:00 2001 From: EnzoMonino Date: Fri, 25 Feb 2022 11:33:13 +0100 Subject: [PATCH] qsUGT still not working --- input/methods | 2 +- input/options | 6 +++--- src/GT/print_qsUGT.f90 | 6 ++++-- src/GT/qsUGT.f90 | 6 +++--- 4 files changed, 11 insertions(+), 9 deletions(-) diff --git a/input/methods b/input/methods index b4f1b5b..74f3c34 100644 --- a/input/methods +++ b/input/methods @@ -1,5 +1,5 @@ # RHF UHF KS MOM - F T F F + T F F F # MP2* MP3 MP2-F12 F F F # CCD pCCD DCD CCSD CCSD(T) diff --git a/input/options b/input/options index 5ef344f..3a2b74a 100644 --- a/input/options +++ b/input/options @@ -1,17 +1,17 @@ # 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: # CC: maxSCF thresh DIIS n_diis 64 0.00001 T 5 # 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 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 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 - 256 0.00001 T 5 T 0.0 F F + 10 0.00001 T 5 T 0.0 F F # ACFDT: AC Kx XBS F F T # BSE: BSE dBSE dTDA evDyn diff --git a/src/GT/print_qsUGT.f90 b/src/GT/print_qsUGT.f90 index 5170806..35f9423 100644 --- a/src/GT/print_qsUGT.f90 +++ b/src/GT/print_qsUGT.f90 @@ -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 @@ -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) :: nSCF double precision,intent(in) :: Conv + double precision,intent(in) :: thresh double precision,intent(in) :: ENuc - double precision,intent(in) :: EUHF double precision,intent(in) :: ET(nspin) double precision,intent(in) :: EV(nspin) 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) :: Z(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 :: ispin diff --git a/src/GT/qsUGT.f90 b/src/GT/qsUGT.f90 index 1b57c7e..05a3ce5 100644 --- a/src/GT/qsUGT.f90 +++ b/src/GT/qsUGT.f90 @@ -315,9 +315,9 @@ subroutine qsUGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE, & do ispin=1,nspin F(:,:,ispin) = Hc(:,:) + J(:,:,ispin) + J(:,:,mod(ispin,2)+1) + K(:,:,ispin) & - + SigT(:,:,ispin) + + SigTp(:,:,ispin) end do - + ! Compute commutator and convergence criteria do ispin=1,nspin @@ -403,7 +403,7 @@ subroutine qsUGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE, & do ispin=1,nspin Ex(ispin) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,ispin),K(:,:,ispin))) end do - +write(*,*) 'EcGM', EcGM(1) ! Total energy EqsGT = sum(ET(:)) + sum(EV(:)) + sum(EJ(:)) + sum(Ex(:))