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OK for RPA/RPAx/GW

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This commit is contained in:
Pierre-Francois Loos 2021-04-02 09:53:23 +02:00
parent 78b0f7abb9
commit 4cd96d2aa4
6 changed files with 23 additions and 7 deletions
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4
input/methods
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@ -9,11 +9,11 @@
# CIS* CIS(D) CID CISD FCI
F F F F F
# RPA* RPAx* ppRPA
F T F
F F F
# G0F2* evGF2* qsGF2* G0F3 evGF3
F F F F F
# G0W0* evGW* qsGW*
F F F
T F F
# G0T0 evGT qsGT
F F F
# MCMP2

4
input/options
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@ -1,5 +1,5 @@
# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess stability
1024 0.00001 F 5 1 1 F F
1024 0.00001 F 5 1 1 T F
# MP:
# CC: maxSCF thresh DIIS n_diis
@ -13,6 +13,6 @@
# ACFDT: AC Kx XBS
T T T
# BSE: BSE dBSE dTDA evDyn
F T T F
T T T F
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
1000000 100000 10 0.3 10000 1234 T

6
src/MBPT/UG0W0.f90
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@ -194,8 +194,12 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,ev
if(exchange_kernel) then
EcBSE(1) = 0.5d0*EcBSE(1)
EcBSE(2) = 1.5d0*EcBSE(1)
EcBSE(2) = 0.5d0*EcBSE(2)
else
EcBSE(2) = 0.0d0
end if
write(*,*)

6
src/MBPT/evUGW.f90
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@ -268,7 +268,11 @@ subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE
if(exchange_kernel) then
EcBSE(1) = 0.5d0*EcBSE(1)
EcBSE(2) = 1.5d0*EcBSE(2)
EcBSE(2) = 0.5d0*EcBSE(2)
else
EcBSE(2) = 0.0d0
end if

6
src/MBPT/qsUGW.f90
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@ -393,7 +393,11 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOS
if(exchange_kernel) then
EcBSE(1) = 0.5d0*EcBSE(1)
EcBSE(2) = 1.5d0*EcBSE(2)
EcBSE(2) = 0.5d0*EcBSE(2)
else
EcBSE(2) = 0.0d0
end if

4
src/RPA/URPAx.f90
View File

@ -124,6 +124,10 @@ subroutine URPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,n
EcRPAx(1) = 0.5d0*EcRPAx(1)
EcRPAx(2) = 0.5d0*EcRPAx(2)
else
EcRPAx(2) = 0d0
end if
write(*,*)