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qsGW fix bug

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This commit is contained in:
Pierre-Francois Loos 2019-09-21 08:53:29 +02:00
parent b7475c58cf
commit 153fe069aa
6 changed files with 84 additions and 60 deletions
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8
examples/molecule.LiH
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@ -1,5 +1,5 @@
# nAt nEl nCore nRyd
2 4 0 0
# nAt nEla nElb nCore nRyd
2 2 2 0 0
# Znuc x y z
3. 0. 0. 0.000
1. 0. 0. 3.015
Li 0. 0. 0.000
H 0. 0. 3.015

62
input/basis
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@ -1,26 +1,38 @@
1 3
1 6
S 8 1.00
1469.0000000 0.0007660
220.5000000 0.0058920
50.2600000 0.0296710
14.2400000 0.1091800
4.5810000 0.2827890
1.5800000 0.4531230
0.5640000 0.2747740
0.0734500 0.0097510
S 8 1.00
1469.0000000 -0.0001200
220.5000000 -0.0009230
50.2600000 -0.0046890
14.2400000 -0.0176820
4.5810000 -0.0489020
1.5800000 -0.0960090
0.5640000 -0.1363800
0.0734500 0.5751020
S 1 1.00
0.0280500 1.0000000
P 3 1.00
1.5340000 0.0227840
0.2749000 0.1391070
0.0736200 0.5003750
P 1 1.00
0.0240300 1.0000000
D 1 1.00
0.1239000 1.0000000
2 3
S 3 1.00
0.9910616896D+02 0.1543289673D+00
0.1805231239D+02 0.5353281423D+00
0.4885660238D+01 0.4446345422D+00
S 3 1.00
0.3780455879D+01 -0.9996722919D-01
0.8784966449D+00 0.3995128261D+00
0.2857143744D+00 0.7001154689D+00
P 3 1.00
0.3780455879D+01 0.1559162750D+00
0.8784966449D+00 0.6076837186D+00
0.2857143744D+00 0.3919573931D+00
2 3
S 3 1.00
0.9910616896D+02 0.1543289673D+00
0.1805231239D+02 0.5353281423D+00
0.4885660238D+01 0.4446345422D+00
S 3 1.00
0.3780455879D+01 -0.9996722919D-01
0.8784966449D+00 0.3995128261D+00
0.2857143744D+00 0.7001154689D+00
P 3 1.00
0.3780455879D+01 0.1559162750D+00
0.8784966449D+00 0.6076837186D+00
0.2857143744D+00 0.3919573931D+00
13.0100000 0.0196850
1.9620000 0.1379770
0.4446000 0.4781480
S 1 1.00
0.1220000 1.0000000
P 1 1.00
0.7270000 1.0000000

2
input/methods
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@ -9,6 +9,6 @@
# GF2 GF3
F F
# G0W0 evGW qsGW
T F F
T F T
# MCMP2
F

6
input/molecule
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@ -1,5 +1,5 @@
# nAt nEla nElb nCore nRyd
2 7 7 0 0
2 2 2 0 0
# Znuc x y z
N 0. 0. 0.
N 0. 0. 2.7
Li 0. 0. 0.000
H 0. 0. 3.015

4
input/options
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@ -1,5 +1,5 @@
# RHF: maxSCF thresh DIIS n_diis guess_type ortho_type
64 0.0000001 T 2 2 1
64 0.0000001 T 2 1 1
# MP:
# CC: maxSCF thresh DIIS n_diis
@ -9,6 +9,6 @@
# GF: maxSCF thresh DIIS n_diis renormalization
64 0.00001 T 10 3
# 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
128 0.00001 T 3 F F T F F F F
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
1000000 100000 10 0.3 10000 1234 T

62
input/weight
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@ -1,26 +1,38 @@
1 3
1 6
S 8 1.00
1469.0000000 0.0007660
220.5000000 0.0058920
50.2600000 0.0296710
14.2400000 0.1091800
4.5810000 0.2827890
1.5800000 0.4531230
0.5640000 0.2747740
0.0734500 0.0097510
S 8 1.00
1469.0000000 -0.0001200
220.5000000 -0.0009230
50.2600000 -0.0046890
14.2400000 -0.0176820
4.5810000 -0.0489020
1.5800000 -0.0960090
0.5640000 -0.1363800
0.0734500 0.5751020
S 1 1.00
0.0280500 1.0000000
P 3 1.00
1.5340000 0.0227840
0.2749000 0.1391070
0.0736200 0.5003750
P 1 1.00
0.0240300 1.0000000
D 1 1.00
0.1239000 1.0000000
2 3
S 3 1.00
0.9910616896D+02 0.1543289673D+00
0.1805231239D+02 0.5353281423D+00
0.4885660238D+01 0.4446345422D+00
S 3 1.00
0.3780455879D+01 -0.9996722919D-01
0.8784966449D+00 0.3995128261D+00
0.2857143744D+00 0.7001154689D+00
P 3 1.00
0.3780455879D+01 0.1559162750D+00
0.8784966449D+00 0.6076837186D+00
0.2857143744D+00 0.3919573931D+00
2 3
S 3 1.00
0.9910616896D+02 0.1543289673D+00
0.1805231239D+02 0.5353281423D+00
0.4885660238D+01 0.4446345422D+00
S 3 1.00
0.3780455879D+01 -0.9996722919D-01
0.8784966449D+00 0.3995128261D+00
0.2857143744D+00 0.7001154689D+00
P 3 1.00
0.3780455879D+01 0.1559162750D+00
0.8784966449D+00 0.6076837186D+00
0.2857143744D+00 0.3919573931D+00
13.0100000 0.0196850
1.9620000 0.1379770
0.4446000 0.4781480
S 1 1.00
0.1220000 1.0000000
P 1 1.00
0.7270000 1.0000000