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fix CC

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This commit is contained in:
Pierre-Francois Loos 2019-04-19 10:31:14 +02:00
parent deb5144161
commit 042d6ac8ff
7 changed files with 18 additions and 137 deletions
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136
input/basis
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@ -1,129 +1,9 @@
1 64 1 3
S 3 1.00
38.3600000 0.0238090
5.7700000 0.1548910
1.2400000 0.4699870
S 1 1.00 S 1 1.00
1.0000000 1.0000000 0.2976000 1.0000000
S 1 1.00 P 1 1.00
1.0000000 1.0000000 1.2750000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
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S 1 1.00
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1.0000000 1.0000000
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S 1 1.00
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S 1 1.00
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S 1 1.00
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S 1 1.00
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S 1 1.00
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S 1 1.00
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S 1 1.00
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S 1 1.00
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S 1 1.00
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S 1 1.00
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S 1 1.00
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S 1 1.00
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S 1 1.00
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S 1 1.00
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S 1 1.00
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S 1 1.00
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S 1 1.00
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S 1 1.00
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S 1 1.00
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S 1 1.00
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S 1 1.00
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S 1 1.00
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S 1 1.00
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S 1 1.00
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S 1 1.00
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6
input/methods
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@ -1,14 +1,14 @@
# RHF UHF MOM # RHF UHF MOM
T F F T F F
# MP2 MP3 MP2-F12 # MP2 MP3 MP2-F12
F F F T F F
# CCD CCSD CCSD(T) # CCD CCSD CCSD(T)
F F F T F F
# CIS TDHF ADC # CIS TDHF ADC
F F F F F F
# GF2 GF3 # GF2 GF3
F F F F
# G0W0 evGW qsGW # G0W0 evGW qsGW
T F F F F F
# MCMP2 # MCMP2
F F

4
input/molecule
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@ -1,4 +1,4 @@
# nAt nEla nElb nCore nRyd # nAt nEla nElb nCore nRyd
1 25 25 0 0 1 1 1 0 0
# Znuc x y z # Znuc x y z
X 0.0 0.0 0.0 He 0.0 0.0 0.0

2
input/options
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@ -9,6 +9,6 @@
# GF: maxSCF thresh DIIS n_diis renormalization # GF: maxSCF thresh DIIS n_diis renormalization
64 0.00001 T 5 3 64 0.00001 T 5 3
# GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 linearize # GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 linearize
64 0.00001 T 5 F F T F F F F 64 0.00001 T 5 F F F F F F 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
src/QuAcK/CCD.f90
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@ -75,7 +75,7 @@ subroutine CCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
! Define occupied and virtual spaces ! Define occupied and virtual spaces
nO = nEl nO = 2*nEl
nV = nBas2 - nO nV = nBas2 - nO
! Form energy denominator ! Form energy denominator

2
src/QuAcK/CCSD.f90
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@ -90,7 +90,7 @@ subroutine CCSD(maxSCF,thresh,max_diis,doCCSDT,nBas,nEl,ERI,ENuc,ERHF,eHF)
! Define occupied and virtual spaces ! Define occupied and virtual spaces
nO = nEl nO = 2*nEl
nV = nBas2 - nO nV = nBas2 - nO
! Form energy denominator ! Form energy denominator

3
src/utils/read_integrals.f90
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@ -29,7 +29,8 @@ subroutine read_integrals(nEl,nBas,S,T,V,Hc,G)
read(1,*) read(1,*)
read(1,*) rs read(1,*) rs
rs = sqrt(dble(sum(nEl(:))))/2d0*rs ! rs = sqrt(dble(sum(nEl(:))))/2d0*rs
rs = 1d0
print*, 'Scaling integrals by ',rs print*, 'Scaling integrals by ',rs