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print qsUGW

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This commit is contained in:
Pierre-Francois Loos 2020-12-10 09:19:58 +01:00
parent 469475ef5f
commit e0a28f71bd
4 changed files with 23 additions and 10 deletions
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6
input/methods
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@ -1,9 +1,9 @@
# RHF UHF KS MOM # RHF UHF KS MOM
T F F F F T F F
# MP2* MP3 MP2-F12 # MP2* MP3 MP2-F12
F F F F F F
# CCD DCD CCSD CCSD(T) # CCD DCD CCSD CCSD(T)
T T F F F F F F
# drCCD rCCD lCCD pCCD # drCCD rCCD lCCD pCCD
F F F F F F F F
# CIS* CIS(D) CID CISD # CIS* CIS(D) CID CISD
@ -13,7 +13,7 @@
# G0F2 evGF2 G0F3 evGF3 # G0F2 evGF2 G0F3 evGF3
F F F F F F F F
# G0W0* evGW* qsGW* # G0W0* evGW* qsGW*
F F F F F T
# G0T0 evGT qsGT # G0T0 evGT qsGT
F F F F F F
# MCMP2 # MCMP2

12
input/options
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@ -1,18 +1,18 @@
# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess # 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: # MP:
# CC: maxSCF thresh DIIS n_diis # CC: maxSCF thresh DIIS n_diis
64 0.0000001 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 F
# GF: maxSCF thresh DIIS n_diis lin eta renorm # GF: maxSCF thresh DIIS n_diis lin eta renorm
256 0.00001 T 5 T 0.0 3 256 0.00001 T 5 T 0.0 3
# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 # 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 # ACFDT: AC Kx XBS
T F T F F T
# BSE: BSE dBSE dTDA evDyn # BSE: BSE dBSE dTDA evDyn
F T T F T F T F
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
1000000 100000 10 0.3 10000 1234 T 1000000 100000 10 0.3 10000 1234 T

2
mol/h2.xyz
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@ -1,4 +1,4 @@
2 2
H 0.0 0.0 0.0 H 0.0 0.0 0.0
H 0.0 0.0 0.7 H 0.0 0.0 1.0

13
src/MBPT/print_qsUGW.f90
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@ -162,6 +162,19 @@ subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,cGW,PGW,Ov,T,V,J,K, &
write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') '-------------------------------------------------'
write(*,*) 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 endif
end subroutine print_qsUGW end subroutine print_qsUGW