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QP solutions
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98
examples/basis.BF.cc-pvqz
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examples/basis.BF.cc-pvqz
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30
examples/basis.Be.cc-pvdz
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examples/basis.Be.cc-pvdz
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98
examples/basis.CO.cc-pvqz
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examples/basis.CO.cc-pvqz
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98
examples/basis.F2.cc-pvqz
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examples/basis.F2.cc-pvqz
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examples/basis.H2.cc-pvqz
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examples/basis.H2.cc-pvqz
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examples/basis.HCl.cc-pvqz
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examples/basis.HCl.cc-pvqz
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F 1
|
||||
1 0.4230000 1.0000000
|
||||
F 1
|
||||
1 1.0890000 1.0000000
|
||||
G 1
|
||||
1 0.8270000 1.0000000
|
9
examples/basis.He.cc-pvdz
Normal file
9
examples/basis.He.cc-pvdz
Normal file
@ -0,0 +1,9 @@
|
||||
1 3
|
||||
S 3
|
||||
1 38.3600000 0.0238090
|
||||
2 5.7700000 0.1548910
|
||||
3 1.2400000 0.4699870
|
||||
S 1
|
||||
1 0.2976000 1.0000000
|
||||
P 1
|
||||
1 1.2750000 1.0000000
|
98
examples/basis.LiF.cc-pvqz
Normal file
98
examples/basis.LiF.cc-pvqz
Normal file
@ -0,0 +1,98 @@
|
||||
1 15
|
||||
S 9
|
||||
1 6601.0000000 0.0001170
|
||||
2 989.7000000 0.0009110
|
||||
3 225.7000000 0.0047280
|
||||
4 64.2900000 0.0191970
|
||||
5 21.1800000 0.0630470
|
||||
6 7.7240000 0.1632080
|
||||
7 3.0030000 0.3148270
|
||||
8 1.2120000 0.3939360
|
||||
9 0.4930000 0.1969180
|
||||
S 9
|
||||
1 6601.0000000 -0.0000180
|
||||
2 989.7000000 -0.0001420
|
||||
3 225.7000000 -0.0007410
|
||||
4 64.2900000 -0.0030200
|
||||
5 21.1800000 -0.0101230
|
||||
6 7.7240000 -0.0270940
|
||||
7 3.0030000 -0.0573590
|
||||
8 1.2120000 -0.0938950
|
||||
9 0.4930000 -0.1210910
|
||||
S 1
|
||||
1 0.0951500 1.0000000
|
||||
S 1
|
||||
1 0.0479100 1.0000000
|
||||
S 1
|
||||
1 0.0222000 1.0000000
|
||||
P 3
|
||||
1 6.2500000 0.0033880
|
||||
2 1.3700000 0.0193160
|
||||
3 0.3672000 0.0791040
|
||||
P 1
|
||||
1 0.1192000 1.0000000
|
||||
P 1
|
||||
1 0.0447400 1.0000000
|
||||
P 1
|
||||
1 0.0179500 1.0000000
|
||||
D 1
|
||||
1 0.3440000 1.0000000
|
||||
D 1
|
||||
1 0.1530000 1.0000000
|
||||
D 1
|
||||
1 0.0680000 1.0000000
|
||||
F 1
|
||||
1 0.2460000 1.0000000
|
||||
F 1
|
||||
1 0.1292000 1.0000000
|
||||
G 1
|
||||
1 0.2380000 1.0000000
|
||||
2 15
|
||||
S 9
|
||||
1 74530.0000000 0.0000950
|
||||
2 11170.0000000 0.0007380
|
||||
3 2543.0000000 0.0038580
|
||||
4 721.0000000 0.0159260
|
||||
5 235.9000000 0.0542890
|
||||
6 85.6000000 0.1495130
|
||||
7 33.5500000 0.3082520
|
||||
8 13.9300000 0.3948530
|
||||
9 5.9150000 0.2110310
|
||||
S 9
|
||||
1 74530.0000000 -0.0000220
|
||||
2 11170.0000000 -0.0001720
|
||||
3 2543.0000000 -0.0008910
|
||||
4 721.0000000 -0.0037480
|
||||
5 235.9000000 -0.0128620
|
||||
6 85.6000000 -0.0380610
|
||||
7 33.5500000 -0.0862390
|
||||
8 13.9300000 -0.1558650
|
||||
9 5.9150000 -0.1109140
|
||||
S 1
|
||||
1 1.8430000 1.0000000
|
||||
S 1
|
||||
1 0.7124000 1.0000000
|
||||
S 1
|
||||
1 0.2637000 1.0000000
|
||||
P 3
|
||||
1 80.3900000 0.0063470
|
||||
2 18.6300000 0.0442040
|
||||
3 5.6940000 0.1685140
|
||||
P 1
|
||||
1 1.9530000 1.0000000
|
||||
P 1
|
||||
1 0.6702000 1.0000000
|
||||
P 1
|
||||
1 0.2166000 1.0000000
|
||||
D 1
|
||||
1 5.0140000 1.0000000
|
||||
D 1
|
||||
1 1.7250000 1.0000000
|
||||
D 1
|
||||
1 0.5860000 1.0000000
|
||||
F 1
|
||||
1 3.5620000 1.0000000
|
||||
F 1
|
||||
1 1.1480000 1.0000000
|
||||
G 1
|
||||
1 2.3760000 1.0000000
|
72
examples/basis.LiH.cc-pvqz
Normal file
72
examples/basis.LiH.cc-pvqz
Normal file
@ -0,0 +1,72 @@
|
||||
1 15
|
||||
S 9
|
||||
1 6601.0000000 0.0001170
|
||||
2 989.7000000 0.0009110
|
||||
3 225.7000000 0.0047280
|
||||
4 64.2900000 0.0191970
|
||||
5 21.1800000 0.0630470
|
||||
6 7.7240000 0.1632080
|
||||
7 3.0030000 0.3148270
|
||||
8 1.2120000 0.3939360
|
||||
9 0.4930000 0.1969180
|
||||
S 9
|
||||
1 6601.0000000 -0.0000180
|
||||
2 989.7000000 -0.0001420
|
||||
3 225.7000000 -0.0007410
|
||||
4 64.2900000 -0.0030200
|
||||
5 21.1800000 -0.0101230
|
||||
6 7.7240000 -0.0270940
|
||||
7 3.0030000 -0.0573590
|
||||
8 1.2120000 -0.0938950
|
||||
9 0.4930000 -0.1210910
|
||||
S 1
|
||||
1 0.0951500 1.0000000
|
||||
S 1
|
||||
1 0.0479100 1.0000000
|
||||
S 1
|
||||
1 0.0222000 1.0000000
|
||||
P 3
|
||||
1 6.2500000 0.0033880
|
||||
2 1.3700000 0.0193160
|
||||
3 0.3672000 0.0791040
|
||||
P 1
|
||||
1 0.1192000 1.0000000
|
||||
P 1
|
||||
1 0.0447400 1.0000000
|
||||
P 1
|
||||
1 0.0179500 1.0000000
|
||||
D 1
|
||||
1 0.3440000 1.0000000
|
||||
D 1
|
||||
1 0.1530000 1.0000000
|
||||
D 1
|
||||
1 0.0680000 1.0000000
|
||||
F 1
|
||||
1 0.2460000 1.0000000
|
||||
F 1
|
||||
1 0.1292000 1.0000000
|
||||
G 1
|
||||
1 0.2380000 1.0000000
|
||||
2 10
|
||||
S 3
|
||||
1 82.6400000 0.0020060
|
||||
2 12.4100000 0.0153430
|
||||
3 2.8240000 0.0755790
|
||||
S 1
|
||||
1 0.7977000 1.0000000
|
||||
S 1
|
||||
1 0.2581000 1.0000000
|
||||
S 1
|
||||
1 0.0898900 1.0000000
|
||||
P 1
|
||||
1 2.2920000 1.0000000
|
||||
P 1
|
||||
1 0.8380000 1.0000000
|
||||
P 1
|
||||
1 0.2920000 1.0000000
|
||||
D 1
|
||||
1 2.0620000 1.0000000
|
||||
D 1
|
||||
1 0.6620000 1.0000000
|
||||
F 1
|
||||
1 1.3970000 1.0000000
|
98
examples/basis.N2.cc-pvqz
Normal file
98
examples/basis.N2.cc-pvqz
Normal file
@ -0,0 +1,98 @@
|
||||
1 15
|
||||
S 9
|
||||
1 45840.0000000 0.0000920
|
||||
2 6868.0000000 0.0007170
|
||||
3 1563.0000000 0.0037490
|
||||
4 442.4000000 0.0155320
|
||||
5 144.3000000 0.0531460
|
||||
6 52.1800000 0.1467870
|
||||
7 20.3400000 0.3046630
|
||||
8 8.3810000 0.3976840
|
||||
9 3.5290000 0.2176410
|
||||
S 9
|
||||
1 45840.0000000 -0.0000200
|
||||
2 6868.0000000 -0.0001590
|
||||
3 1563.0000000 -0.0008240
|
||||
4 442.4000000 -0.0034780
|
||||
5 144.3000000 -0.0119660
|
||||
6 52.1800000 -0.0353880
|
||||
7 20.3400000 -0.0800770
|
||||
8 8.3810000 -0.1467220
|
||||
9 3.5290000 -0.1163600
|
||||
S 1
|
||||
1 1.0540000 1.0000000
|
||||
S 1
|
||||
1 0.4118000 1.0000000
|
||||
S 1
|
||||
1 0.1552000 1.0000000
|
||||
P 3
|
||||
1 49.3300000 0.0055330
|
||||
2 11.3700000 0.0379620
|
||||
3 3.4350000 0.1490280
|
||||
P 1
|
||||
1 1.1820000 1.0000000
|
||||
P 1
|
||||
1 0.4173000 1.0000000
|
||||
P 1
|
||||
1 0.1428000 1.0000000
|
||||
D 1
|
||||
1 2.8370000 1.0000000
|
||||
D 1
|
||||
1 0.9680000 1.0000000
|
||||
D 1
|
||||
1 0.3350000 1.0000000
|
||||
F 1
|
||||
1 2.0270000 1.0000000
|
||||
F 1
|
||||
1 0.6850000 1.0000000
|
||||
G 1
|
||||
1 1.4270000 1.0000000
|
||||
2 15
|
||||
S 9
|
||||
1 45840.0000000 0.0000920
|
||||
2 6868.0000000 0.0007170
|
||||
3 1563.0000000 0.0037490
|
||||
4 442.4000000 0.0155320
|
||||
5 144.3000000 0.0531460
|
||||
6 52.1800000 0.1467870
|
||||
7 20.3400000 0.3046630
|
||||
8 8.3810000 0.3976840
|
||||
9 3.5290000 0.2176410
|
||||
S 9
|
||||
1 45840.0000000 -0.0000200
|
||||
2 6868.0000000 -0.0001590
|
||||
3 1563.0000000 -0.0008240
|
||||
4 442.4000000 -0.0034780
|
||||
5 144.3000000 -0.0119660
|
||||
6 52.1800000 -0.0353880
|
||||
7 20.3400000 -0.0800770
|
||||
8 8.3810000 -0.1467220
|
||||
9 3.5290000 -0.1163600
|
||||
S 1
|
||||
1 1.0540000 1.0000000
|
||||
S 1
|
||||
1 0.4118000 1.0000000
|
||||
S 1
|
||||
1 0.1552000 1.0000000
|
||||
P 3
|
||||
1 49.3300000 0.0055330
|
||||
2 11.3700000 0.0379620
|
||||
3 3.4350000 0.1490280
|
||||
P 1
|
||||
1 1.1820000 1.0000000
|
||||
P 1
|
||||
1 0.4173000 1.0000000
|
||||
P 1
|
||||
1 0.1428000 1.0000000
|
||||
D 1
|
||||
1 2.8370000 1.0000000
|
||||
D 1
|
||||
1 0.9680000 1.0000000
|
||||
D 1
|
||||
1 0.3350000 1.0000000
|
||||
F 1
|
||||
1 2.0270000 1.0000000
|
||||
F 1
|
||||
1 0.6850000 1.0000000
|
||||
G 1
|
||||
1 1.4270000 1.0000000
|
@ -2,4 +2,4 @@
|
||||
2 7 7 0 0
|
||||
# Znuc x y z
|
||||
B 0. 0. 0.
|
||||
F 0. 0. 2.41
|
||||
F 0. 0. 2.39
|
||||
|
@ -2,4 +2,4 @@
|
||||
2 7 7 0 0
|
||||
# Znuc x y z
|
||||
C 0. 0. 0.
|
||||
O 0. 0. 2.154
|
||||
O 0. 0. 2.106
|
||||
|
@ -2,4 +2,4 @@
|
||||
2 9 9 0 0
|
||||
# Znuc x y z
|
||||
F 0. 0. 0.
|
||||
F 0. 0. 2.67
|
||||
F 0. 0. 2.64
|
||||
|
@ -2,4 +2,4 @@
|
||||
2 9 9 0 0
|
||||
# Znuc x y z
|
||||
H 0. 0. 0.
|
||||
Cl 0. 0. 2.41
|
||||
Cl 0. 0. 2.37
|
||||
|
@ -2,4 +2,4 @@
|
||||
2 6 6 0 0
|
||||
# Znuc x y z
|
||||
Li 0. 0. 0.
|
||||
F 0. 0. 3.003
|
||||
F 0. 0. 2.965
|
||||
|
@ -2,4 +2,4 @@
|
||||
2 2 2 0 0
|
||||
# Znuc x y z
|
||||
Li 0. 0. 0.
|
||||
H 0. 0. 3
|
||||
H 0. 0. 2.994
|
||||
|
@ -2,4 +2,4 @@
|
||||
2 7 7 0 0
|
||||
# Znuc x y z
|
||||
N 0. 0. 0.
|
||||
N 0. 0. 2.07
|
||||
N 0. 0. 2.072
|
||||
|
98
input/basis
98
input/basis
@ -1,88 +1,18 @@
|
||||
1 6
|
||||
1 3
|
||||
S 3
|
||||
1 33.8700000 0.0060680
|
||||
2 5.0950000 0.0453080
|
||||
3 1.1590000 0.2028220
|
||||
1 13.0100000 0.0196850
|
||||
2 1.9620000 0.1379770
|
||||
3 0.4446000 0.4781480
|
||||
S 1
|
||||
1 0.3258000 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 0.1027000 1.0000000
|
||||
1 0.1220000 1.0000000
|
||||
P 1
|
||||
1 1.4070000 1.0000000
|
||||
P 1
|
||||
1 0.3880000 1.0000000
|
||||
D 1
|
||||
1 1.0570000 1.0000000
|
||||
2 12
|
||||
S 13
|
||||
1 456100.0000000 0.492970E-04
|
||||
2 68330.0000000 0.383029E-03
|
||||
3 15550.0000000 0.200854E-02
|
||||
4 4405.0000000 0.838558E-02
|
||||
5 1439.0000000 0.294703E-01
|
||||
6 520.4000000 0.878325E-01
|
||||
7 203.1000000 0.211473E+00
|
||||
8 83.9600000 0.365364E+00
|
||||
9 36.2000000 0.340884E+00
|
||||
10 15.8300000 0.102133E+00
|
||||
11 6.3340000 0.311675E-02
|
||||
12 2.6940000 0.105751E-02
|
||||
13 0.4313000 0.156136E-03
|
||||
S 13
|
||||
1 456100.0000000 -0.138304E-04
|
||||
2 68330.0000000 -0.107279E-03
|
||||
3 15550.0000000 -0.565083E-03
|
||||
4 4405.0000000 -0.236135E-02
|
||||
5 1439.0000000 -0.845886E-02
|
||||
6 520.4000000 -0.259638E-01
|
||||
7 203.1000000 -0.686362E-01
|
||||
8 83.9600000 -0.141874E+00
|
||||
9 36.2000000 -0.199319E+00
|
||||
10 15.8300000 -0.195662E-01
|
||||
11 6.3340000 0.499741E+00
|
||||
12 2.6940000 0.563736E+00
|
||||
13 0.4313000 -0.835091E-02
|
||||
S 13
|
||||
1 456100.0000000 0.418546E-05
|
||||
2 68330.0000000 0.324395E-04
|
||||
3 15550.0000000 0.171105E-03
|
||||
4 4405.0000000 0.714176E-03
|
||||
5 1439.0000000 0.256705E-02
|
||||
6 520.4000000 0.788552E-02
|
||||
7 203.1000000 0.210867E-01
|
||||
8 83.9600000 0.442264E-01
|
||||
9 36.2000000 0.651670E-01
|
||||
10 15.8300000 0.603012E-02
|
||||
11 6.3340000 -0.206495E+00
|
||||
12 2.6940000 -0.405871E+00
|
||||
13 0.4313000 0.725661E+00
|
||||
S 1
|
||||
1 0.9768000 1.0000000
|
||||
S 1
|
||||
1 0.1625000 1.0000000
|
||||
P 7
|
||||
1 663.3000000 0.240448E-02
|
||||
2 156.8000000 0.192148E-01
|
||||
3 49.9800000 0.885097E-01
|
||||
4 18.4200000 0.256020E+00
|
||||
5 7.2400000 0.436927E+00
|
||||
6 2.9220000 0.350334E+00
|
||||
7 0.3818000 -0.458423E-02
|
||||
P 7
|
||||
1 663.3000000 -0.652145E-03
|
||||
2 156.8000000 -0.519445E-02
|
||||
3 49.9800000 -0.246938E-01
|
||||
4 18.4200000 -0.728167E-01
|
||||
5 7.2400000 -0.134030E+00
|
||||
6 2.9220000 -0.947742E-01
|
||||
7 0.3818000 0.564667E+00
|
||||
P 1
|
||||
1 1.0220000 1.0000000
|
||||
P 1
|
||||
1 0.1301000 1.0000000
|
||||
D 1
|
||||
1 1.0460000 1.0000000
|
||||
D 1
|
||||
1 0.3440000 1.0000000
|
||||
F 1
|
||||
1 0.7060000 1.0000000
|
||||
1 0.7270000 1.0000000
|
||||
|
@ -1,11 +1,11 @@
|
||||
# RHF UHF MOM
|
||||
T F F
|
||||
# MP2 MP3 MP2-F12
|
||||
T F F
|
||||
F F F
|
||||
# CCD CCSD CCSD(T) ringCCD ladderCCD
|
||||
F F F F F
|
||||
# CIS RPA RPAx ppRPA ADC
|
||||
T T T F F
|
||||
F F F F F
|
||||
# GF2 GF3
|
||||
F F
|
||||
# G0W0 evGW qsGW
|
||||
|
@ -1,5 +1,5 @@
|
||||
# nAt nEla nElb nCore nRyd
|
||||
2 9 9 0 0
|
||||
2 1 1 0 0
|
||||
# Znuc x y z
|
||||
H 0. 0. 0.
|
||||
Cl 0. 0. 2.41
|
||||
H 0. 0. 1.4
|
||||
|
@ -1,4 +1,4 @@
|
||||
2
|
||||
|
||||
H 0.0000000000 0.0000000000 0.0000000000
|
||||
Cl 0.0000000000 0.0000000000 1.2753171701
|
||||
H 0.0000000000 0.0000000000 0.7408481486
|
||||
|
@ -5,11 +5,11 @@
|
||||
# CC: maxSCF thresh DIIS n_diis
|
||||
64 0.0000001 F 1
|
||||
# CIS/TDHF/BSE: singlet triplet
|
||||
T T
|
||||
T F
|
||||
# GF: maxSCF thresh DIIS n_diis renormalization
|
||||
64 0.00001 T 5 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 F 0.000
|
||||
256 0.00001 T 5 F F F F F F F 0.000
|
||||
# ACFDT: AC Kx XBS
|
||||
T F T
|
||||
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
|
||||
|
98
input/weight
98
input/weight
@ -1,88 +1,18 @@
|
||||
1 6
|
||||
1 3
|
||||
S 3
|
||||
1 33.8700000 0.0060680
|
||||
2 5.0950000 0.0453080
|
||||
3 1.1590000 0.2028220
|
||||
1 13.0100000 0.0196850
|
||||
2 1.9620000 0.1379770
|
||||
3 0.4446000 0.4781480
|
||||
S 1
|
||||
1 0.3258000 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 0.1027000 1.0000000
|
||||
1 0.1220000 1.0000000
|
||||
P 1
|
||||
1 1.4070000 1.0000000
|
||||
P 1
|
||||
1 0.3880000 1.0000000
|
||||
D 1
|
||||
1 1.0570000 1.0000000
|
||||
2 12
|
||||
S 13
|
||||
1 456100.0000000 0.492970E-04
|
||||
2 68330.0000000 0.383029E-03
|
||||
3 15550.0000000 0.200854E-02
|
||||
4 4405.0000000 0.838558E-02
|
||||
5 1439.0000000 0.294703E-01
|
||||
6 520.4000000 0.878325E-01
|
||||
7 203.1000000 0.211473E+00
|
||||
8 83.9600000 0.365364E+00
|
||||
9 36.2000000 0.340884E+00
|
||||
10 15.8300000 0.102133E+00
|
||||
11 6.3340000 0.311675E-02
|
||||
12 2.6940000 0.105751E-02
|
||||
13 0.4313000 0.156136E-03
|
||||
S 13
|
||||
1 456100.0000000 -0.138304E-04
|
||||
2 68330.0000000 -0.107279E-03
|
||||
3 15550.0000000 -0.565083E-03
|
||||
4 4405.0000000 -0.236135E-02
|
||||
5 1439.0000000 -0.845886E-02
|
||||
6 520.4000000 -0.259638E-01
|
||||
7 203.1000000 -0.686362E-01
|
||||
8 83.9600000 -0.141874E+00
|
||||
9 36.2000000 -0.199319E+00
|
||||
10 15.8300000 -0.195662E-01
|
||||
11 6.3340000 0.499741E+00
|
||||
12 2.6940000 0.563736E+00
|
||||
13 0.4313000 -0.835091E-02
|
||||
S 13
|
||||
1 456100.0000000 0.418546E-05
|
||||
2 68330.0000000 0.324395E-04
|
||||
3 15550.0000000 0.171105E-03
|
||||
4 4405.0000000 0.714176E-03
|
||||
5 1439.0000000 0.256705E-02
|
||||
6 520.4000000 0.788552E-02
|
||||
7 203.1000000 0.210867E-01
|
||||
8 83.9600000 0.442264E-01
|
||||
9 36.2000000 0.651670E-01
|
||||
10 15.8300000 0.603012E-02
|
||||
11 6.3340000 -0.206495E+00
|
||||
12 2.6940000 -0.405871E+00
|
||||
13 0.4313000 0.725661E+00
|
||||
S 1
|
||||
1 0.9768000 1.0000000
|
||||
S 1
|
||||
1 0.1625000 1.0000000
|
||||
P 7
|
||||
1 663.3000000 0.240448E-02
|
||||
2 156.8000000 0.192148E-01
|
||||
3 49.9800000 0.885097E-01
|
||||
4 18.4200000 0.256020E+00
|
||||
5 7.2400000 0.436927E+00
|
||||
6 2.9220000 0.350334E+00
|
||||
7 0.3818000 -0.458423E-02
|
||||
P 7
|
||||
1 663.3000000 -0.652145E-03
|
||||
2 156.8000000 -0.519445E-02
|
||||
3 49.9800000 -0.246938E-01
|
||||
4 18.4200000 -0.728167E-01
|
||||
5 7.2400000 -0.134030E+00
|
||||
6 2.9220000 -0.947742E-01
|
||||
7 0.3818000 0.564667E+00
|
||||
P 1
|
||||
1 1.0220000 1.0000000
|
||||
P 1
|
||||
1 0.1301000 1.0000000
|
||||
D 1
|
||||
1 1.0460000 1.0000000
|
||||
D 1
|
||||
1 0.3440000 1.0000000
|
||||
F 1
|
||||
1 0.7060000 1.0000000
|
||||
1 0.7270000 1.0000000
|
||||
|
@ -1,9 +1,9 @@
|
||||
#! /bin/bash
|
||||
|
||||
MOL="LiF"
|
||||
BASIS="cc-pvtz"
|
||||
R_START=3.980
|
||||
R_END=2.990
|
||||
BASIS="cc-pvqz"
|
||||
R_START=2.965
|
||||
R_END=2.965
|
||||
DR=0.001
|
||||
|
||||
for R in $(seq $R_START $DR $R_END)
|
||||
|
@ -2,8 +2,8 @@
|
||||
|
||||
MOL="LiH"
|
||||
BASIS="cc-pvqz"
|
||||
R_START=2.990
|
||||
R_END=3.000
|
||||
R_START=3.013
|
||||
R_END=3.013
|
||||
DR=0.001
|
||||
|
||||
for R in $(seq $R_START $DR $R_END)
|
||||
|
@ -1,8 +1,8 @@
|
||||
#! /bin/bash
|
||||
|
||||
MOL="N2"
|
||||
BASIS="cc-pvtz"
|
||||
R_START=2.066
|
||||
BASIS="cc-pvqz"
|
||||
R_START=2.071
|
||||
R_END=2.080
|
||||
DR=0.001
|
||||
|
||||
|
@ -95,10 +95,14 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA,singlet_manif
|
||||
call renormalization_factor(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,eHF, &
|
||||
Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),Z(:))
|
||||
|
||||
! Find all the roots of the QP equation if necessary
|
||||
|
||||
call QP_roots(nBas,nC,nO,nV,nR,nS,eta,eHF,Omega,rho)
|
||||
|
||||
! Solve the quasi-particle equation
|
||||
|
||||
eGW(:) = eHF(:) + Z(:)*SigC(:)
|
||||
|
||||
|
||||
! Dump results
|
||||
|
||||
! call print_excitation('RPA ',ispin,nS,Omega(:,ispin))
|
||||
|
156
src/QuAcK/QP_roots.f90
Normal file
156
src/QuAcK/QP_roots.f90
Normal file
@ -0,0 +1,156 @@
|
||||
subroutine QP_roots(nBas,nC,nO,nV,nR,nS,eta,eHF,Omega,rho)
|
||||
|
||||
! Compute all the roots of the QP equation for each orbital
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nV
|
||||
integer,intent(in) :: nR
|
||||
integer,intent(in) :: nS
|
||||
double precision,intent(in) :: eta
|
||||
double precision,intent(in) :: eHF(nBas)
|
||||
double precision,intent(in) :: Omega(nS)
|
||||
double precision,intent(in) :: rho(nBas,nBas,nS)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: i,j,a,b,x,jb,g
|
||||
integer :: nRoot
|
||||
integer,parameter :: nGrid = 10000
|
||||
double precision,parameter :: wmin = -10d0
|
||||
double precision,parameter :: wmax = +10d0
|
||||
double precision :: dw
|
||||
double precision :: eps
|
||||
double precision :: left_sign,right_sign
|
||||
double precision :: left_QP,right_QP
|
||||
double precision,allocatable :: w(:)
|
||||
double precision,allocatable :: SigC(:)
|
||||
double precision,allocatable :: dSigC(:)
|
||||
|
||||
integer :: nIt
|
||||
integer,parameter :: maxIt = 64
|
||||
double precision,parameter :: thresh = 1d-6
|
||||
double precision,external :: SigmaC,dSigmaC
|
||||
double precision :: f,df
|
||||
double precision :: s,ds
|
||||
double precision :: om
|
||||
|
||||
! Construct grid
|
||||
|
||||
allocate(w(nGrid),SigC(nGrid),dSigC(nGrid))
|
||||
|
||||
! Minimum and maximum frequency values
|
||||
|
||||
dw = (wmax - wmin)/dble(nGrid)
|
||||
|
||||
do g=1,nGrid
|
||||
w(g) = wmin + dble(g)*dw
|
||||
enddo
|
||||
|
||||
! Main loop over the orbitals
|
||||
|
||||
do x=nC+1,nBas-nR
|
||||
|
||||
SigC(:) = 0d0
|
||||
dSigC(:) = 0d0
|
||||
|
||||
! Loop over grid points
|
||||
|
||||
do g=1,nGrid
|
||||
|
||||
! Occupied part of the self-energy and spectral weight
|
||||
|
||||
do i=nC+1,nO
|
||||
jb = 0
|
||||
do j=nC+1,nO
|
||||
do b=nO+1,nBas-nR
|
||||
|
||||
jb = jb + 1
|
||||
eps = w(g) - eHF(i) + Omega(jb)
|
||||
SigC(g) = SigC(g) + 2d0*rho(x,i,jb)**2*eps/(eps**2 + eta**2)
|
||||
dSigC(g) = dSigC(g) - 2d0*rho(x,i,jb)**2*(eps**2 - eta**2)/(eps**2 + eta**2)**2
|
||||
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! Virtual part of the self-energy and spectral weight
|
||||
|
||||
do a=nO+1,nBas-nR
|
||||
jb = 0
|
||||
do j=nC+1,nO
|
||||
do b=nO+1,nBas-nR
|
||||
|
||||
jb = jb + 1
|
||||
eps = w(g) - eHF(a) - Omega(jb)
|
||||
SigC(g) = SigC(g) + 2d0*rho(x,a,jb)**2*eps/(eps**2 + eta**2)
|
||||
dSigC(g) = dSigC(g) - 2d0*rho(x,a,jb)**2*(eps**2 - eta**2)/(eps**2 + eta**2)**2
|
||||
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
enddo
|
||||
|
||||
! Find the zeros of the QP equation
|
||||
|
||||
nRoot = 0
|
||||
|
||||
write(*,*) '-----------------'
|
||||
write(*,'(A10,I3)') 'Orbital ',x
|
||||
write(*,*) '-----------------'
|
||||
write(*,*)
|
||||
left_QP = w(1) - eHF(x) - SigC(1)
|
||||
left_sign = sign(1d0,left_QP)
|
||||
|
||||
do g=2,nGrid
|
||||
|
||||
right_QP = w(g) - eHF(x) - SigC(g)
|
||||
right_sign = sign(1d0,right_QP)
|
||||
|
||||
if(left_sign /= right_sign .and. left_sign == sign(1d0,-1d0)) then
|
||||
|
||||
nRoot = nRoot + 1
|
||||
write(*,'(A20,I6,F10.6,F10.6,I6,F10.6,F10.6,F10.6)') &
|
||||
'root right here!',g-1,w(g-1),left_QP,g,w(g),right_QP,1d0/(1d0-dSigC(g))
|
||||
|
||||
! Run Newton's algorithm to find the root
|
||||
|
||||
om = w(g-1)
|
||||
nIt = 0
|
||||
f = 1d0
|
||||
|
||||
do while (abs(f) > thresh .and. nIt < maxIt)
|
||||
|
||||
nIt = nIt + 1
|
||||
|
||||
s = SigmaC(x,om,eta,nBas,nC,nO,nV,nR,nS,eHF,Omega,rho)
|
||||
ds = dSigmaC(x,om,eta,nBas,nC,nO,nV,nR,nS,eHF,Omega,rho)
|
||||
f = om - eHF(x) - s
|
||||
df = 1d0 - ds
|
||||
|
||||
write(*,'(A3,I3,A1,1X,4F15.9)') 'It.',nIt,':',om,f,s,1d0/(1d0-ds)
|
||||
|
||||
om = om - f/df
|
||||
|
||||
end do
|
||||
|
||||
end if
|
||||
|
||||
left_sign = right_sign
|
||||
left_QP = right_QP
|
||||
|
||||
end do
|
||||
write(*,*)
|
||||
write(*,'(A32,I3,A1,I3)') 'Number of roots for orbital ',x,':',nRoot
|
||||
write(*,*)
|
||||
|
||||
end do
|
||||
|
||||
end subroutine QP_roots
|
@ -96,33 +96,33 @@ subroutine RPA(doACFDT,exchange_kernel,singlet_manifold,triplet_manifold,eta, &
|
||||
! Compute the correlation energy via the adiabatic connection
|
||||
! Switch off ACFDT for RPA as the trace formula is equivalent
|
||||
|
||||
if(doACFDT) then
|
||||
! if(doACFDT) then
|
||||
|
||||
write(*,*) '------------------------------------------------------'
|
||||
write(*,*) 'Adiabatic connection version of RPA correlation energy'
|
||||
write(*,*) '------------------------------------------------------'
|
||||
write(*,*)
|
||||
! write(*,*) '------------------------------------------------------'
|
||||
! write(*,*) 'Adiabatic connection version of RPA correlation energy'
|
||||
! write(*,*) '------------------------------------------------------'
|
||||
! write(*,*)
|
||||
|
||||
call ACFDT(exchange_kernel,.false.,.true.,.false.,.false.,singlet_manifold,triplet_manifold,eta, &
|
||||
nBas,nC,nO,nV,nR,nS,ERI,e,Omega,XpY,XmY,rho,EcAC)
|
||||
! call ACFDT(exchange_kernel,.false.,.true.,.false.,.false.,singlet_manifold,triplet_manifold,eta, &
|
||||
! nBas,nC,nO,nV,nR,nS,ERI,e,Omega,XpY,XmY,rho,EcAC)
|
||||
|
||||
if(exchange_kernel) then
|
||||
|
||||
EcAC(1) = 0.5d0*EcAC(1)
|
||||
EcAC(2) = 1.5d0*EcAC(1)
|
||||
|
||||
end if
|
||||
! if(exchange_kernel) then
|
||||
!
|
||||
! EcAC(1) = 0.5d0*EcAC(1)
|
||||
! EcAC(2) = 1.5d0*EcAC(1)
|
||||
!
|
||||
! end if
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,'(2X,A50,F20.10)') 'AC@RPA correlation energy (singlet) =',EcAC(1)
|
||||
write(*,'(2X,A50,F20.10)') 'AC@RPA correlation energy (triplet) =',EcAC(2)
|
||||
write(*,'(2X,A50,F20.10)') 'AC@RPA correlation energy =',EcAC(1) + EcAC(2)
|
||||
write(*,'(2X,A50,F20.10)') 'AC@RPA total energy =',ENuc + ERHF + EcAC(1) + EcAC(2)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,*)
|
||||
! write(*,*)
|
||||
! write(*,*)'-------------------------------------------------------------------------------'
|
||||
! write(*,'(2X,A50,F20.10)') 'AC@RPA correlation energy (singlet) =',EcAC(1)
|
||||
! write(*,'(2X,A50,F20.10)') 'AC@RPA correlation energy (triplet) =',EcAC(2)
|
||||
! write(*,'(2X,A50,F20.10)') 'AC@RPA correlation energy =',EcAC(1) + EcAC(2)
|
||||
! write(*,'(2X,A50,F20.10)') 'AC@RPA total energy =',ENuc + ERHF + EcAC(1) + EcAC(2)
|
||||
! write(*,*)'-------------------------------------------------------------------------------'
|
||||
! write(*,*)
|
||||
|
||||
|
||||
end if
|
||||
! end if
|
||||
|
||||
end subroutine RPA
|
||||
|
58
src/QuAcK/SigmaC.f90
Normal file
58
src/QuAcK/SigmaC.f90
Normal file
@ -0,0 +1,58 @@
|
||||
double precision function SigmaC(x,w,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho)
|
||||
|
||||
! Compute diagonal of the correlation part of the self-energy
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: x
|
||||
double precision,intent(in) :: w
|
||||
double precision,intent(in) :: eta
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nV
|
||||
integer,intent(in) :: nR
|
||||
integer,intent(in) :: nS
|
||||
double precision,intent(in) :: e(nBas)
|
||||
double precision,intent(in) :: Omega(nS)
|
||||
double precision,intent(in) :: rho(nBas,nBas,nS)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: i,j,a,b,p,jb
|
||||
double precision :: eps
|
||||
|
||||
! Initialize
|
||||
|
||||
SigmaC = 0d0
|
||||
|
||||
! Occupied part of the correlation self-energy
|
||||
|
||||
do i=nC+1,nO
|
||||
jb = 0
|
||||
do j=nC+1,nO
|
||||
do b=nO+1,nBas-nR
|
||||
jb = jb + 1
|
||||
eps = w - e(i) + Omega(jb)
|
||||
SigmaC = SigmaC + 2d0*rho(x,i,jb)**2*eps/(eps**2 + eta**2)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! Virtual part of the correlation self-energy
|
||||
|
||||
do a=nO+1,nBas-nR
|
||||
jb = 0
|
||||
do j=nC+1,nO
|
||||
do b=nO+1,nBas-nR
|
||||
jb = jb + 1
|
||||
eps = w - e(a) - Omega(jb)
|
||||
SigmaC = SigmaC + 2d0*rho(x,a,jb)**2*eps/(eps**2 + eta**2)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end function SigmaC
|
58
src/QuAcK/dSigmaC.f90
Normal file
58
src/QuAcK/dSigmaC.f90
Normal file
@ -0,0 +1,58 @@
|
||||
double precision function dSigmaC(x,w,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho)
|
||||
|
||||
! Compute the derivative of the correlation part of the self-energy
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: x
|
||||
double precision,intent(in) :: w
|
||||
double precision,intent(in) :: eta
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nV
|
||||
integer,intent(in) :: nR
|
||||
integer,intent(in) :: nS
|
||||
double precision,intent(in) :: e(nBas)
|
||||
double precision,intent(in) :: Omega(nS)
|
||||
double precision,intent(in) :: rho(nBas,nBas,nS)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: i,j,a,b,p,jb
|
||||
double precision :: eps
|
||||
|
||||
! Initialize
|
||||
|
||||
dSigmaC = 0d0
|
||||
|
||||
! Occupied part of the correlation self-energy
|
||||
|
||||
do i=nC+1,nO
|
||||
jb = 0
|
||||
do j=nC+1,nO
|
||||
do b=nO+1,nBas-nR
|
||||
jb = jb + 1
|
||||
eps = w - e(i) + Omega(jb)
|
||||
dSigmaC = dSigmaC - 2d0*rho(x,i,jb)**2*(eps**2 - eta**2)/(eps**2 + eta**2)**2
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! Virtual part of the correlation self-energy
|
||||
|
||||
do a=nO+1,nBas-nR
|
||||
jb = 0
|
||||
do j=nC+1,nO
|
||||
do b=nO+1,nBas-nR
|
||||
jb = jb + 1
|
||||
eps = w - e(a) - Omega(jb)
|
||||
dSigmaC = dSigmaC - 2d0*rho(x,a,jb)**2*(eps**2 - eta**2)/(eps**2 + eta**2)**2
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end function dSigmaC
|
Loading…
Reference in New Issue
Block a user