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correcting printing error in G0W0

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This commit is contained in:
Pierre-Francois Loos 2021-09-09 15:10:19 +02:00
parent 3349b92e55
commit ab45790280
4 changed files with 13 additions and 13 deletions
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4
input/options
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@ -1,5 +1,5 @@
# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess stability # HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess stability
1024 0.00001 F 5 1 1 T F 1024 0.0000001 F 5 1 1 T F
# MP: # MP:
# CC: maxSCF thresh DIIS n_diis # CC: maxSCF thresh DIIS n_diis
@ -11,7 +11,7 @@
# 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 0.0 F F F F F 256 0.00001 T 5 T 0.0 F F F F F
# ACFDT: AC Kx XBS # ACFDT: AC Kx XBS
F T T T F T
# BSE: BSE dBSE dTDA evDyn # BSE: BSE dBSE dTDA evDyn
T F T F T F T F
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift

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 0.740848 H 0.0 0.0 10.0

14
src/MBPT/G0W0.f90
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@ -208,9 +208,9 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
if(doACFDT) then if(doACFDT) then
write(*,*) '--------------------------------------------------------------' write(*,*) '-------------------------------------------------------------'
write(*,*) ' Adiabatic connection version of BSE@UG0W0 correlation energy ' write(*,*) ' Adiabatic connection version of BSE@G0W0 correlation energy '
write(*,*) '--------------------------------------------------------------' write(*,*) '-------------------------------------------------------------'
write(*,*) write(*,*)
if(doXBS) then if(doXBS) then
@ -224,10 +224,10 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
write(*,*) write(*,*)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A50,F20.10)') 'AC@BSE@UG0W0 correlation energy (singlet) =',EcAC(1) write(*,'(2X,A50,F20.10)') 'AC@BSE@G0W0 correlation energy (singlet) =',EcAC(1)
write(*,'(2X,A50,F20.10)') 'AC@BSE@UG0W0 correlation energy (triplet) =',EcAC(2) write(*,'(2X,A50,F20.10)') 'AC@BSE@G0W0 correlation energy (triplet) =',EcAC(2)
write(*,'(2X,A50,F20.10)') 'AC@BSE@UG0W0 correlation energy =',EcAC(1) + EcAC(2) write(*,'(2X,A50,F20.10)') 'AC@BSE@G0W0 correlation energy =',EcAC(1) + EcAC(2)
write(*,'(2X,A50,F20.10)') 'AC@BSE@UG0W0 total energy =',ENuc + ERHF + EcAC(1) + EcAC(2) write(*,'(2X,A50,F20.10)') 'AC@BSE@G0W0 total energy =',ENuc + ERHF + EcAC(1) + EcAC(2)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
write(*,*) write(*,*)

6
src/MBPT/UG0W0.f90
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@ -215,9 +215,9 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,ev
if(doACFDT) then if(doACFDT) then
write(*,*) '------------------------------------------------------' write(*,*) '------------------------------------------------------------'
write(*,*) 'Adiabatic connection version of BSE correlation energy' write(*,*) 'Adiabatic connection version of BSE@UG0W0 correlation energy'
write(*,*) '------------------------------------------------------' write(*,*) '------------------------------------------------------------'
write(*,*) write(*,*)
if(doXBS) then if(doXBS) then