diff --git a/input/methods b/input/methods index f31cdf6..1d13fc8 100644 --- a/input/methods +++ b/input/methods @@ -1,9 +1,9 @@ # RHF UHF KS MOM - T F F F + F T F F # MP2* MP3 MP2-F12 F F F # CCD DCD CCSD CCSD(T) - T T F F + F F F F # drCCD rCCD lCCD pCCD F F F F # CIS* CIS(D) CID CISD @@ -13,7 +13,7 @@ # G0F2 evGF2 G0F3 evGF3 F F F F # G0W0* evGW* qsGW* - F F F + F F T # G0T0 evGT qsGT F F F # MCMP2 diff --git a/input/options b/input/options index c63b7ab..9678329 100644 --- a/input/options +++ b/input/options @@ -1,18 +1,18 @@ # HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess - 128 0.0000001 T 5 1 1 F + 128 0.0000001 T 5 1 1 T # MP: # CC: maxSCF thresh DIIS n_diis - 64 0.0000001 T 5 + 64 0.00001 T 5 # spin: TDA singlet triplet spin_conserved spin_flip - T T T T T + F T T T F # GF: maxSCF thresh DIIS n_diis lin eta renorm 256 0.00001 T 5 T 0.0 3 # GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 - 256 0.00001 T 5 T 0.00367493 F F F F F + 256 0.0000001 T 5 T 0.00367493 F F F F F # ACFDT: AC Kx XBS - T F T + F F T # BSE: BSE dBSE dTDA evDyn - F T T F + T F T F # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift 1000000 100000 10 0.3 10000 1234 T diff --git a/mol/h2.xyz b/mol/h2.xyz index 6a4e902..fe42126 100644 --- a/mol/h2.xyz +++ b/mol/h2.xyz @@ -1,4 +1,4 @@ 2 H 0.0 0.0 0.0 -H 0.0 0.0 0.7 +H 0.0 0.0 1.0 diff --git a/src/MBPT/print_qsUGW.f90 b/src/MBPT/print_qsUGW.f90 index 553346e..d753e0e 100644 --- a/src/MBPT/print_qsUGW.f90 +++ b/src/MBPT/print_qsUGW.f90 @@ -162,6 +162,19 @@ subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,cGW,PGW,Ov,T,V,J,K, & write(*,'(A60)') '-------------------------------------------------' write(*,*) + ! Print orbitals + + write(*,'(A50)') '-----------------------------------------' + write(*,'(A50)') 'qsUGW spin-up orbital coefficients ' + write(*,'(A50)') '-----------------------------------------' + call matout(nBas,nBas,cGW(:,:,1)) + write(*,*) + write(*,'(A50)') '-----------------------------------------' + write(*,'(A50)') 'qsUGW spin-down orbital coefficients ' + write(*,'(A50)') '-----------------------------------------' + call matout(nBas,nBas,cGW(:,:,2)) + write(*,*) + endif end subroutine print_qsUGW