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correct bug in evGW

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This commit is contained in:
Pierre-Francois Loos 2020-04-15 09:34:41 +02:00
parent b5e4ded668
commit a0b8383971
8 changed files with 48 additions and 76 deletions
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6
examples/molecule.H2
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@ -1,5 +1,5 @@
# nAt nEla nElb nCore nRyd
2 1 1 0 0
2 1 1 0 0
# Znuc x y z
H 0.0 0.0 0.0
H 0.0 0.0 1.4
H 0. 0. 0.
H 0. 0. 1.4

47
input/basis
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@ -1,35 +1,18 @@
1 9
S 8
1 2940.0000000 0.0006800
2 441.2000000 0.0052360
3 100.5000000 0.0266060
4 28.4300000 0.0999930
5 9.1690000 0.2697020
6 3.1960000 0.4514690
7 1.1590000 0.2950740
8 0.1811000 0.0125870
S 8
1 2940.0000000 -0.0001230
2 441.2000000 -0.0009660
3 100.5000000 -0.0048310
4 28.4300000 -0.0193140
5 9.1690000 -0.0532800
6 3.1960000 -0.1207230
7 1.1590000 -0.1334350
8 0.1811000 0.5307670
1 3
S 3
1 13.0100000 0.0196850
2 1.9620000 0.1379770
3 0.4446000 0.4781480
S 1
1 0.0589000 1.0000000
1 0.1220000 1.0000000
P 1
1 0.7270000 1.0000000
2 3
S 3
1 13.0100000 0.0196850
2 1.9620000 0.1379770
3 0.4446000 0.4781480
S 1
1 0.0187700 1.0000000
P 3
1 3.6190000 0.0291110
2 0.7110000 0.1693650
3 0.1951000 0.5134580
1 0.1220000 1.0000000
P 1
1 0.0601800 1.0000000
P 1
1 0.0085000 1.0000000
D 1
1 0.2380000 1.0000000
D 1
1 0.0740000 1.0000000
1 0.7270000 1.0000000

4
input/methods
View File

@ -7,11 +7,11 @@
# drCCD rCCD lCCD pCCD
F F F F
# CIS RPA RPAx ppRPA ADC
F F F T F
F F F F F
# G0F2 evGF2 G0F3 evGF3
F F F F
# G0W0 evGW qsGW
F F F
F T F
# G0T0 evGT qsGT
F F F
# MCMP2

5
input/molecule
View File

@ -1,4 +1,5 @@
# nAt nEla nElb nCore nRyd
1 2 2 0 0
2 1 1 0 0
# Znuc x y z
Be 0.0 0.0 0.0
H 0. 0. 0.
H 0. 0. 1.4

5
input/molecule.xyz
View File

@ -1,3 +1,4 @@
1
2
Be 0.0000000000 0.0000000000 0.0000000000
H 0.0000000000 0.0000000000 0.0000000000
H 0.0000000000 0.0000000000 0.7408481486

4
input/options
View File

@ -9,8 +9,8 @@
# GF: maxSCF thresh DIIS n_diis lin renorm
256 0.00001 T 5 T 3
# GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 lin eta
256 0.00001 T 5 F F T F F F T 0.000
256 0.00001 T 5 F F F F F F T 0.000
# ACFDT: AC Kx XBS
T F T
F F T
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
1000000 100000 10 0.3 10000 1234 T

47
input/weight
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@ -1,35 +1,18 @@
1 9
S 8
1 2940.0000000 0.0006800
2 441.2000000 0.0052360
3 100.5000000 0.0266060
4 28.4300000 0.0999930
5 9.1690000 0.2697020
6 3.1960000 0.4514690
7 1.1590000 0.2950740
8 0.1811000 0.0125870
S 8
1 2940.0000000 -0.0001230
2 441.2000000 -0.0009660
3 100.5000000 -0.0048310
4 28.4300000 -0.0193140
5 9.1690000 -0.0532800
6 3.1960000 -0.1207230
7 1.1590000 -0.1334350
8 0.1811000 0.5307670
1 3
S 3
1 13.0100000 0.0196850
2 1.9620000 0.1379770
3 0.4446000 0.4781480
S 1
1 0.0589000 1.0000000
1 0.1220000 1.0000000
P 1
1 0.7270000 1.0000000
2 3
S 3
1 13.0100000 0.0196850
2 1.9620000 0.1379770
3 0.4446000 0.4781480
S 1
1 0.0187700 1.0000000
P 3
1 3.6190000 0.0291110
2 0.7110000 0.1693650
3 0.1951000 0.5134580
1 0.1220000 1.0000000
P 1
1 0.0601800 1.0000000
P 1
1 0.0085000 1.0000000
D 1
1 0.2380000 1.0000000
D 1
1 0.0740000 1.0000000
1 0.7270000 1.0000000

6
src/QuAcK/QuAcK.f90
View File

@ -648,7 +648,7 @@ program QuAcK
call cpu_time(start_evGW)
call evGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA,G0W,GW0, &
singlet_manifold,triplet_manifold,linGW,eta, &
singlet_manifold,triplet_manifold,eta, &
nBas,nC(1),nO(1),nV(1),nR(1),nS(1),ENuc,ERHF,Hc,H,ERI_MO_basis,PHF,cHF,eHF,eG0W0)
call cpu_time(end_evGW)
@ -714,6 +714,10 @@ program QuAcK
end if
!------------------------------------------------------------------------
! Perform evGT calculatiom
!------------------------------------------------------------------------
!------------------------------------------------------------------------
! Information for Monte Carlo calculations
!------------------------------------------------------------------------