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stupid big in qsGW BSE

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This commit is contained in:
Pierre-Francois Loos 2019-09-26 21:36:46 +02:00
parent bc834c0466
commit d9efdc53bf
11 changed files with 77 additions and 129 deletions
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2
examples/molecule.H2
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@ -2,4 +2,4 @@
2 1 1 0 0 2 1 1 0 0
# Znuc x y z # Znuc x y z
H 0. 0. 0. H 0. 0. 0.
H 0. 0. 2.4 H 0. 0. 2.9

2
examples/molecule.LiF
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@ -2,4 +2,4 @@
2 6 6 0 0 2 6 6 0 0
# Znuc x y z # Znuc x y z
Li 0. 0. 0. Li 0. 0. 0.
F 0. 0. 1.5 F 0. 0. 3.9

2
examples/molecule.N2
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@ -2,4 +2,4 @@
2 7 7 0 0 2 7 7 0 0
# Znuc x y z # Znuc x y z
N 0. 0. 0. N 0. 0. 0.
N 0. 0. 3.5 N 0. 0. 3.4

92
input/basis
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@ -1,64 +1,38 @@
1 6 1 6
S 9 1.00 S 8 1.00
1.469000D+03 7.660000D-04 1469.0000000 0.0007660
2.205000D+02 5.892000D-03 220.5000000 0.0058920
5.026000D+01 2.967100D-02 50.2600000 0.0296710
1.424000D+01 1.091800D-01 14.2400000 0.1091800
4.581000D+00 2.827890D-01 4.5810000 0.2827890
1.580000D+00 4.531230D-01 1.5800000 0.4531230
5.640000D-01 2.747740D-01 0.5640000 0.2747740
7.345000D-02 9.751000D-03 0.0734500 0.0097510
2.805000D-02 -3.180000D-03 S 8 1.00
S 9 1.00 1469.0000000 -0.0001200
1.469000D+03 -1.200000D-04 220.5000000 -0.0009230
2.205000D+02 -9.230000D-04 50.2600000 -0.0046890
5.026000D+01 -4.689000D-03 14.2400000 -0.0176820
1.424000D+01 -1.768200D-02 4.5810000 -0.0489020
4.581000D+00 -4.890200D-02 1.5800000 -0.0960090
1.580000D+00 -9.600900D-02 0.5640000 -0.1363800
5.640000D-01 -1.363800D-01 0.0734500 0.5751020
7.345000D-02 5.751020D-01
2.805000D-02 5.176610D-01
S 1 1.00 S 1 1.00
2.805000D-02 1.000000D+00 0.0280500 1.0000000
P 4 1.00 P 3 1.00
1.534000D+00 2.278400D-02 1.5340000 0.0227840
2.749000D-01 1.391070D-01 0.2749000 0.1391070
7.362000D-02 5.003750D-01 0.0736200 0.5003750
2.403000D-02 5.084740D-01
P 1 1.00 P 1 1.00
2.403000D-02 1.000000D+00 0.0240300 1.0000000
D 1 1.00 D 1 1.00
1.144000D-01 1.0000000 0.1239000 1.0000000
2 6 2 3
S 9 1.00 S 3 1.00
1.471000D+04 7.210000D-04 13.0100000 0.0196850
2.207000D+03 5.553000D-03 1.9620000 0.1379770
5.028000D+02 2.826700D-02 0.4446000 0.4781480
1.426000D+02 1.064440D-01
4.647000D+01 2.868140D-01
1.670000D+01 4.486410D-01
6.356000D+00 2.647610D-01
1.316000D+00 1.533300D-02
3.897000D-01 -2.332000D-03
S 9 1.00
1.471000D+04 -1.650000D-04
2.207000D+03 -1.308000D-03
5.028000D+02 -6.495000D-03
1.426000D+02 -2.669100D-02
4.647000D+01 -7.369000D-02
1.670000D+01 -1.707760D-01
6.356000D+00 -1.123270D-01
1.316000D+00 5.628140D-01
3.897000D-01 5.687780D-01
S 1 1.00 S 1 1.00
3.897000D-01 1.000000D+00 0.1220000 1.0000000
P 4 1.00
2.267000D+01 4.487800D-02
4.977000D+00 2.357180D-01
1.347000D+00 5.085210D-01
3.471000D-01 4.581200D-01
P 1 1.00 P 1 1.00
3.471000D-01 1.000000D+00 0.7270000 1.0000000
D 1 1.00
1.640000D+00 1.0000000

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

4
input/molecule
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@ -1,5 +1,5 @@
# nAt nEla nElb nCore nRyd # nAt nEla nElb nCore nRyd
2 6 6 0 0 2 2 2 0 0
# Znuc x y z # Znuc x y z
Li 0. 0. 0. Li 0. 0. 0.
F 0. 0. 1.5 H 0. 0. 3.9

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 10 3 64 0.00001 T 10 3
# GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 linearize eta # GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 linearize eta
256 0.00001 T 5 F F T F F F F 0.000 256 0.00001 T 5 F F T F F F F 0.000
# 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

92
input/weight
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@ -1,64 +1,38 @@
1 6 1 6
S 9 1.00 S 8 1.00
1.469000D+03 7.660000D-04 1469.0000000 0.0007660
2.205000D+02 5.892000D-03 220.5000000 0.0058920
5.026000D+01 2.967100D-02 50.2600000 0.0296710
1.424000D+01 1.091800D-01 14.2400000 0.1091800
4.581000D+00 2.827890D-01 4.5810000 0.2827890
1.580000D+00 4.531230D-01 1.5800000 0.4531230
5.640000D-01 2.747740D-01 0.5640000 0.2747740
7.345000D-02 9.751000D-03 0.0734500 0.0097510
2.805000D-02 -3.180000D-03 S 8 1.00
S 9 1.00 1469.0000000 -0.0001200
1.469000D+03 -1.200000D-04 220.5000000 -0.0009230
2.205000D+02 -9.230000D-04 50.2600000 -0.0046890
5.026000D+01 -4.689000D-03 14.2400000 -0.0176820
1.424000D+01 -1.768200D-02 4.5810000 -0.0489020
4.581000D+00 -4.890200D-02 1.5800000 -0.0960090
1.580000D+00 -9.600900D-02 0.5640000 -0.1363800
5.640000D-01 -1.363800D-01 0.0734500 0.5751020
7.345000D-02 5.751020D-01
2.805000D-02 5.176610D-01
S 1 1.00 S 1 1.00
2.805000D-02 1.000000D+00 0.0280500 1.0000000
P 4 1.00 P 3 1.00
1.534000D+00 2.278400D-02 1.5340000 0.0227840
2.749000D-01 1.391070D-01 0.2749000 0.1391070
7.362000D-02 5.003750D-01 0.0736200 0.5003750
2.403000D-02 5.084740D-01
P 1 1.00 P 1 1.00
2.403000D-02 1.000000D+00 0.0240300 1.0000000
D 1 1.00 D 1 1.00
1.144000D-01 1.0000000 0.1239000 1.0000000
2 6 2 3
S 9 1.00 S 3 1.00
1.471000D+04 7.210000D-04 13.0100000 0.0196850
2.207000D+03 5.553000D-03 1.9620000 0.1379770
5.028000D+02 2.826700D-02 0.4446000 0.4781480
1.426000D+02 1.064440D-01
4.647000D+01 2.868140D-01
1.670000D+01 4.486410D-01
6.356000D+00 2.647610D-01
1.316000D+00 1.533300D-02
3.897000D-01 -2.332000D-03
S 9 1.00
1.471000D+04 -1.650000D-04
2.207000D+03 -1.308000D-03
5.028000D+02 -6.495000D-03
1.426000D+02 -2.669100D-02
4.647000D+01 -7.369000D-02
1.670000D+01 -1.707760D-01
6.356000D+00 -1.123270D-01
1.316000D+00 5.628140D-01
3.897000D-01 5.687780D-01
S 1 1.00 S 1 1.00
3.897000D-01 1.000000D+00 0.1220000 1.0000000
P 4 1.00
2.267000D+01 4.487800D-02
4.977000D+00 2.357180D-01
1.347000D+00 5.085210D-01
3.471000D-01 4.581200D-01
P 1 1.00 P 1 1.00
3.471000D-01 1.000000D+00 0.7270000 1.0000000
D 1 1.00
1.640000D+00 1.0000000

2
scan_H2.sh
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@ -3,7 +3,7 @@
MOL="H2" MOL="H2"
BASIS="VDZ" BASIS="VDZ"
R_START=0.5 R_START=0.5
R_END=2.5 R_END=3.0
DR=0.1 DR=0.1
for R in $(seq $R_START $DR $R_END) for R in $(seq $R_START $DR $R_END)

4
scan_N2.sh
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@ -2,8 +2,8 @@
MOL="N2" MOL="N2"
BASIS="VDZ" BASIS="VDZ"
R_START=1.5 R_START=3.1
R_END=3.0 R_END=3.5
DR=0.1 DR=0.1
for R in $(seq $R_START $DR $R_END) for R in $(seq $R_START $DR $R_END)

2
src/QuAcK/qsGW.f90
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@ -248,7 +248,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
EcBSE(ispin) = 0d0 EcBSE(ispin) = 0d0
call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI_MO_basis, & call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI_MO_basis, &
rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin)) rho(:,:,:,ispin),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin))
call print_excitation('BSE ',ispin,nS,Omega(:,ispin)) call print_excitation('BSE ',ispin,nS,Omega(:,ispin))
endif endif