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examples

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This commit is contained in:
Pierre-Francois Loos 2020-01-17 17:35:40 +01:00
parent 22d83c824f
commit 31a159f47a
36 changed files with 1232 additions and 139 deletions
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5 46.4700000 -0.0736900
6 16.7000000 -0.1707760
7 6.3560000 -0.1123270
8 1.3160000 0.5628140
S 1
1 0.3897000 1.0000000
P 3
1 22.6700000 0.0448780
2 4.9770000 0.2357180
3 1.3470000 0.5085210
P 1
1 0.3471000 1.0000000
D 1
1 1.6400000 1.0000000

76
examples/basis.LiF.cc-pvtz Normal file
View File

@ -0,0 +1,76 @@
1 10
S 9
1 5988.0000000 0.0001330
2 898.9000000 0.0010250
3 205.9000000 0.0052720
4 59.2400000 0.0209290
5 19.8700000 0.0663400
6 7.4060000 0.1657750
7 2.9300000 0.3150380
8 1.1890000 0.3935230
9 0.4798000 0.1908700
S 9
1 5988.0000000 -0.0000210
2 898.9000000 -0.0001610
3 205.9000000 -0.0008200
4 59.2400000 -0.0033260
5 19.8700000 -0.0105190
6 7.4060000 -0.0280970
7 2.9300000 -0.0559360
8 1.1890000 -0.0992370
9 0.4798000 -0.1121890
S 1
1 0.0750900 1.0000000
S 1
1 0.0283200 1.0000000
P 3
1 3.2660000 0.0086300
2 0.6511000 0.0475380
3 0.1696000 0.2097720
P 1
1 0.0557800 1.0000000
P 1
1 0.0205000 1.0000000
D 1
1 0.1874000 1.0000000
D 1
1 0.0801000 1.0000000
F 1
1 0.1829000 1.0000000
2 10
S 8
1 19500.0000000 0.0005070
2 2923.0000000 0.0039230
3 664.5000000 0.0202000
4 187.5000000 0.0790100
5 60.6200000 0.2304390
6 21.4200000 0.4328720
7 7.9500000 0.3499640
8 0.8815000 -0.0078920
S 8
1 19500.0000000 -0.0001170
2 2923.0000000 -0.0009120
3 664.5000000 -0.0047170
4 187.5000000 -0.0190860
5 60.6200000 -0.0596550
6 21.4200000 -0.1400100
7 7.9500000 -0.1767820
8 0.8815000 0.6050430
S 1
1 2.2570000 1.0000000
S 1
1 0.3041000 1.0000000
P 3
1 43.8800000 0.0166650
2 9.9260000 0.1044720
3 2.9300000 0.3172600
P 1
1 0.9132000 1.0000000
P 1
1 0.2672000 1.0000000
D 1
1 3.1070000 1.0000000
D 1
1 0.8550000 1.0000000
F 1
1 1.9170000 1.0000000

38
examples/basis.LiH.cc-pvdz Normal file
View File

@ -0,0 +1,38 @@
1 6
S 8
1 1469.0000000 0.0007660
2 220.5000000 0.0058920
3 50.2600000 0.0296710
4 14.2400000 0.1091800
5 4.5810000 0.2827890
6 1.5800000 0.4531230
7 0.5640000 0.2747740
8 0.0734500 0.0097510
S 8
1 1469.0000000 -0.0001200
2 220.5000000 -0.0009230
3 50.2600000 -0.0046890
4 14.2400000 -0.0176820
5 4.5810000 -0.0489020
6 1.5800000 -0.0960090
7 0.5640000 -0.1363800
8 0.0734500 0.5751020
S 1
1 0.0280500 1.0000000
P 3
1 1.5340000 0.0227840
2 0.2749000 0.1391070
3 0.0736200 0.5003750
P 1
1 0.0240300 1.0000000
D 1
1 0.1239000 1.0000000
2 3
S 3
1 13.0100000 0.0196850
2 1.9620000 0.1379770
3 0.4446000 0.4781480
S 1
1 0.1220000 1.0000000
P 1
1 0.7270000 1.0000000

54
examples/basis.LiH.cc-pvtz Normal file
View File

@ -0,0 +1,54 @@
1 10
S 9
1 5988.0000000 0.0001330
2 898.9000000 0.0010250
3 205.9000000 0.0052720
4 59.2400000 0.0209290
5 19.8700000 0.0663400
6 7.4060000 0.1657750
7 2.9300000 0.3150380
8 1.1890000 0.3935230
9 0.4798000 0.1908700
S 9
1 5988.0000000 -0.0000210
2 898.9000000 -0.0001610
3 205.9000000 -0.0008200
4 59.2400000 -0.0033260
5 19.8700000 -0.0105190
6 7.4060000 -0.0280970
7 2.9300000 -0.0559360
8 1.1890000 -0.0992370
9 0.4798000 -0.1121890
S 1
1 0.0750900 1.0000000
S 1
1 0.0283200 1.0000000
P 3
1 3.2660000 0.0086300
2 0.6511000 0.0475380
3 0.1696000 0.2097720
P 1
1 0.0557800 1.0000000
P 1
1 0.0205000 1.0000000
D 1
1 0.1874000 1.0000000
D 1
1 0.0801000 1.0000000
F 1
1 0.1829000 1.0000000
2 6
S 3
1 33.8700000 0.0060680
2 5.0950000 0.0453080
3 1.1590000 0.2028220
S 1
1 0.3258000 1.0000000
S 1
1 0.1027000 1.0000000
P 1
1 1.4070000 1.0000000
P 1
1 0.3880000 1.0000000
D 1
1 1.0570000 1.0000000

64
examples/basis.N2.cc-pvdz Normal file
View File

@ -0,0 +1,64 @@
1 6
S 9
1 9.046000E+03 7.000000E-04
2 1.357000E+03 5.389000E-03
3 3.093000E+02 2.740600E-02
4 8.773000E+01 1.032070E-01
5 2.856000E+01 2.787230E-01
6 1.021000E+01 4.485400E-01
7 3.838000E+00 2.782380E-01
8 7.466000E-01 1.544000E-02
9 2.248000E-01 -2.864000E-03
S 9
1 9.046000E+03 -1.530000E-04
2 1.357000E+03 -1.208000E-03
3 3.093000E+02 -5.992000E-03
4 8.773000E+01 -2.454400E-02
5 2.856000E+01 -6.745900E-02
6 1.021000E+01 -1.580780E-01
7 3.838000E+00 -1.218310E-01
8 7.466000E-01 5.490030E-01
9 2.248000E-01 5.788150E-01
S 1
1 2.248000E-01 1.000000E+00
P 4
1 1.355000E+01 3.991900E-02
2 2.917000E+00 2.171690E-01
3 7.973000E-01 5.103190E-01
4 2.185000E-01 4.622140E-01
P 1
1 2.185000E-01 1.000000E+00
D 1
1 8.170000E-01 1.0000000
2 6
S 9
1 9.046000E+03 7.000000E-04
2 1.357000E+03 5.389000E-03
3 3.093000E+02 2.740600E-02
4 8.773000E+01 1.032070E-01
5 2.856000E+01 2.787230E-01
6 1.021000E+01 4.485400E-01
7 3.838000E+00 2.782380E-01
8 7.466000E-01 1.544000E-02
9 2.248000E-01 -2.864000E-03
S 9
1 9.046000E+03 -1.530000E-04
2 1.357000E+03 -1.208000E-03
3 3.093000E+02 -5.992000E-03
4 8.773000E+01 -2.454400E-02
5 2.856000E+01 -6.745900E-02
6 1.021000E+01 -1.580780E-01
7 3.838000E+00 -1.218310E-01
8 7.466000E-01 5.490030E-01
9 2.248000E-01 5.788150E-01
S 1
1 2.248000E-01 1.000000E+00
P 4
1 1.355000E+01 3.991900E-02
2 2.917000E+00 2.171690E-01
3 7.973000E-01 5.103190E-01
4 2.185000E-01 4.622140E-01
P 1
1 2.185000E-01 1.000000E+00
D 1
1 8.170000E-01 1.0000000

75
examples/basis.N2.cc-pvtz Normal file
View File

@ -0,0 +1,75 @@
1 10
S 8
1 11420.0000000 0.0005230
2 1712.0000000 0.0040450
3 389.3000000 0.0207750
4 110.0000000 0.0807270
5 35.5700000 0.2330740
6 12.5400000 0.4335010
7 4.6440000 0.3474720
8 0.5118000 -0.0085080
S 8
1 11420.0000000 -0.0001150
2 1712.0000000 -0.0008950
3 389.3000000 -0.0046240
4 110.0000000 -0.0185280
5 35.5700000 -0.0573390
6 12.5400000 -0.1320760
7 4.6440000 -0.1725100
8 0.5118000 0.5999440
S 1
1 1.2930000 1.0000000
S 1
1 0.1787000 1.0000000
P 3
1 26.6300000 0.0146700
2 5.9480000 0.0917640
3 1.7420000 0.2986830
P 1
1 0.5550000 1.0000000
P 1
1 0.1725000 1.0000000
D 1
1 1.6540000 1.0000000
D 1
1 0.4690000 1.0000000
F 1
1 1.0930000 1.0000000
2 10
S 8
1 11420.0000000 0.0005230
2 1712.0000000 0.0040450
3 389.3000000 0.0207750
4 110.0000000 0.0807270
5 35.5700000 0.2330740
6 12.5400000 0.4335010
7 4.6440000 0.3474720
8 0.5118000 -0.0085080
S 8
1 11420.0000000 -0.0001150
2 1712.0000000 -0.0008950
3 389.3000000 -0.0046240
4 110.0000000 -0.0185280
5 35.5700000 -0.0573390
6 12.5400000 -0.1320760
7 4.6440000 -0.1725100
8 0.5118000 0.5999440
S 1
1 1.2930000 1.0000000
S 1
1 0.1787000 1.0000000
P 3
1 26.6300000 0.0146700
2 5.9480000 0.0917640
3 1.7420000 0.2986830
P 1
1 0.5550000 1.0000000
P 1
1 0.1725000 1.0000000
D 1
1 1.6540000 1.0000000
D 1
1 0.4690000 1.0000000
F 1
1 1.0930000 1.0000000

5
examples/molecule.BF Normal file
View File

@ -0,0 +1,5 @@
# nAt nEla nElb nCore nRyd
2 7 7 0 0
# Znuc x y z
B 0. 0. 0.
F 0. 0. 1.5

6
examples/molecule.F2
View File

@ -1,5 +1,5 @@
# nAt nEl nCore nRyd # nAt nEla nElb nCore nRyd
2 9 9 0 0 2 9 9 0 0
# Znuc x y z # Znuc x y z
F 0. 0. 0.000 F 0. 0. 0.
F 0. 0. 2.68454493 F 0. 0. 3.4

5
examples/molecule.HCl Normal file
View File

@ -0,0 +1,5 @@
# nAt nEla nElb nCore nRyd
2 9 9 0 0
# Znuc x y z
H 0. 0. 0.
Cl 0. 0. 3.4

5
examples/molecule.Hu Normal file
View File

@ -0,0 +1,5 @@
# nAt nEla nElb nCore nRyd
2 1 1 0 0
# Znuc x y z
X 0.0 0.0 -0.5
X 0.0 0.0 +0.5

2
examples/molecule.LiH
View File

@ -2,4 +2,4 @@
2 2 2 0 0 2 2 2 0 0
# Znuc x y z # Znuc x y z
Li 0. 0. 0. Li 0. 0. 0.
H 0. 0. 3.09839495 H 0. 0. 3.9

2
examples/molecule.N2
View File

@ -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. 2.0 N 0. 0. 1.7

131
input/basis
View File

@ -1,64 +1,75 @@
1 6 1 10
S 9 S 8
1 9.046000E+03 7.000000E-04 1 11420.0000000 0.0005230
2 1.357000E+03 5.389000E-03 2 1712.0000000 0.0040450
3 3.093000E+02 2.740600E-02 3 389.3000000 0.0207750
4 8.773000E+01 1.032070E-01 4 110.0000000 0.0807270
5 2.856000E+01 2.787230E-01 5 35.5700000 0.2330740
6 1.021000E+01 4.485400E-01 6 12.5400000 0.4335010
7 3.838000E+00 2.782380E-01 7 4.6440000 0.3474720
8 7.466000E-01 1.544000E-02 8 0.5118000 -0.0085080
9 2.248000E-01 -2.864000E-03 S 8
S 9 1 11420.0000000 -0.0001150
1 9.046000E+03 -1.530000E-04 2 1712.0000000 -0.0008950
2 1.357000E+03 -1.208000E-03 3 389.3000000 -0.0046240
3 3.093000E+02 -5.992000E-03 4 110.0000000 -0.0185280
4 8.773000E+01 -2.454400E-02 5 35.5700000 -0.0573390
5 2.856000E+01 -6.745900E-02 6 12.5400000 -0.1320760
6 1.021000E+01 -1.580780E-01 7 4.6440000 -0.1725100
7 3.838000E+00 -1.218310E-01 8 0.5118000 0.5999440
8 7.466000E-01 5.490030E-01
9 2.248000E-01 5.788150E-01
S 1 S 1
1 2.248000E-01 1.000000E+00 1 1.2930000 1.0000000
P 4
1 1.355000E+01 3.991900E-02
2 2.917000E+00 2.171690E-01
3 7.973000E-01 5.103190E-01
4 2.185000E-01 4.622140E-01
P 1
1 2.185000E-01 1.000000E+00
D 1
1 8.170000E-01 1.0000000
2 6
S 9
1 9.046000E+03 7.000000E-04
2 1.357000E+03 5.389000E-03
3 3.093000E+02 2.740600E-02
4 8.773000E+01 1.032070E-01
5 2.856000E+01 2.787230E-01
6 1.021000E+01 4.485400E-01
7 3.838000E+00 2.782380E-01
8 7.466000E-01 1.544000E-02
9 2.248000E-01 -2.864000E-03
S 9
1 9.046000E+03 -1.530000E-04
2 1.357000E+03 -1.208000E-03
3 3.093000E+02 -5.992000E-03
4 8.773000E+01 -2.454400E-02
5 2.856000E+01 -6.745900E-02
6 1.021000E+01 -1.580780E-01
7 3.838000E+00 -1.218310E-01
8 7.466000E-01 5.490030E-01
9 2.248000E-01 5.788150E-01
S 1 S 1
1 2.248000E-01 1.000000E+00 1 0.1787000 1.0000000
P 4 P 3
1 1.355000E+01 3.991900E-02 1 26.6300000 0.0146700
2 2.917000E+00 2.171690E-01 2 5.9480000 0.0917640
3 7.973000E-01 5.103190E-01 3 1.7420000 0.2986830
4 2.185000E-01 4.622140E-01
P 1 P 1
1 2.185000E-01 1.000000E+00 1 0.5550000 1.0000000
P 1
1 0.1725000 1.0000000
D 1 D 1
1 8.170000E-01 1.0000000 1 1.6540000 1.0000000
D 1
1 0.4690000 1.0000000
F 1
1 1.0930000 1.0000000
2 10
S 8
1 11420.0000000 0.0005230
2 1712.0000000 0.0040450
3 389.3000000 0.0207750
4 110.0000000 0.0807270
5 35.5700000 0.2330740
6 12.5400000 0.4335010
7 4.6440000 0.3474720
8 0.5118000 -0.0085080
S 8
1 11420.0000000 -0.0001150
2 1712.0000000 -0.0008950
3 389.3000000 -0.0046240
4 110.0000000 -0.0185280
5 35.5700000 -0.0573390
6 12.5400000 -0.1320760
7 4.6440000 -0.1725100
8 0.5118000 0.5999440
S 1
1 1.2930000 1.0000000
S 1
1 0.1787000 1.0000000
P 3
1 26.6300000 0.0146700
2 5.9480000 0.0917640
3 1.7420000 0.2986830
P 1
1 0.5550000 1.0000000
P 1
1 0.1725000 1.0000000
D 1
1 1.6540000 1.0000000
D 1
1 0.4690000 1.0000000
F 1
1 1.0930000 1.0000000

2
input/molecule
View File

@ -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. 2.0 N 0. 0. 1.7

4
input/molecule.xyz Normal file
View File

@ -0,0 +1,4 @@
2
N 0.0000000000 0.0000000000 0.0000000000
N 0.0000000000 0.0000000000 0.8996013233

4
input/options
View File

@ -1,5 +1,5 @@
# RHF: maxSCF thresh DIIS n_diis guess_type ortho_type # RHF: maxSCF thresh DIIS n_diis guess_type ortho_type
64 0.0000001 T 5 2 1 64 0.0000001 T 5 1 1
# MP: # MP:
# CC: maxSCF thresh DIIS n_diis # CC: maxSCF thresh DIIS n_diis
@ -11,6 +11,6 @@
# GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 lin eta # GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 lin eta
64 0.00001 T 5 F F T F F F F 0.000 64 0.00001 T 5 F F T F F F F 0.000
# ACFDT: AC Kx XBS # ACFDT: AC Kx XBS
T T T T F T
# 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

131
input/weight
View File

@ -1,64 +1,75 @@
1 6 1 10
S 9 S 8
1 9.046000E+03 7.000000E-04 1 11420.0000000 0.0005230
2 1.357000E+03 5.389000E-03 2 1712.0000000 0.0040450
3 3.093000E+02 2.740600E-02 3 389.3000000 0.0207750
4 8.773000E+01 1.032070E-01 4 110.0000000 0.0807270
5 2.856000E+01 2.787230E-01 5 35.5700000 0.2330740
6 1.021000E+01 4.485400E-01 6 12.5400000 0.4335010
7 3.838000E+00 2.782380E-01 7 4.6440000 0.3474720
8 7.466000E-01 1.544000E-02 8 0.5118000 -0.0085080
9 2.248000E-01 -2.864000E-03 S 8
S 9 1 11420.0000000 -0.0001150
1 9.046000E+03 -1.530000E-04 2 1712.0000000 -0.0008950
2 1.357000E+03 -1.208000E-03 3 389.3000000 -0.0046240
3 3.093000E+02 -5.992000E-03 4 110.0000000 -0.0185280
4 8.773000E+01 -2.454400E-02 5 35.5700000 -0.0573390
5 2.856000E+01 -6.745900E-02 6 12.5400000 -0.1320760
6 1.021000E+01 -1.580780E-01 7 4.6440000 -0.1725100
7 3.838000E+00 -1.218310E-01 8 0.5118000 0.5999440
8 7.466000E-01 5.490030E-01
9 2.248000E-01 5.788150E-01
S 1 S 1
1 2.248000E-01 1.000000E+00 1 1.2930000 1.0000000
P 4
1 1.355000E+01 3.991900E-02
2 2.917000E+00 2.171690E-01
3 7.973000E-01 5.103190E-01
4 2.185000E-01 4.622140E-01
P 1
1 2.185000E-01 1.000000E+00
D 1
1 8.170000E-01 1.0000000
2 6
S 9
1 9.046000E+03 7.000000E-04
2 1.357000E+03 5.389000E-03
3 3.093000E+02 2.740600E-02
4 8.773000E+01 1.032070E-01
5 2.856000E+01 2.787230E-01
6 1.021000E+01 4.485400E-01
7 3.838000E+00 2.782380E-01
8 7.466000E-01 1.544000E-02
9 2.248000E-01 -2.864000E-03
S 9
1 9.046000E+03 -1.530000E-04
2 1.357000E+03 -1.208000E-03
3 3.093000E+02 -5.992000E-03
4 8.773000E+01 -2.454400E-02
5 2.856000E+01 -6.745900E-02
6 1.021000E+01 -1.580780E-01
7 3.838000E+00 -1.218310E-01
8 7.466000E-01 5.490030E-01
9 2.248000E-01 5.788150E-01
S 1 S 1
1 2.248000E-01 1.000000E+00 1 0.1787000 1.0000000
P 4 P 3
1 1.355000E+01 3.991900E-02 1 26.6300000 0.0146700
2 2.917000E+00 2.171690E-01 2 5.9480000 0.0917640
3 7.973000E-01 5.103190E-01 3 1.7420000 0.2986830
4 2.185000E-01 4.622140E-01
P 1 P 1
1 2.185000E-01 1.000000E+00 1 0.5550000 1.0000000
P 1
1 0.1725000 1.0000000
D 1 D 1
1 8.170000E-01 1.0000000 1 1.6540000 1.0000000
D 1
1 0.4690000 1.0000000
F 1
1 1.0930000 1.0000000
2 10
S 8
1 11420.0000000 0.0005230
2 1712.0000000 0.0040450
3 389.3000000 0.0207750
4 110.0000000 0.0807270
5 35.5700000 0.2330740
6 12.5400000 0.4335010
7 4.6440000 0.3474720
8 0.5118000 -0.0085080
S 8
1 11420.0000000 -0.0001150
2 1712.0000000 -0.0008950
3 389.3000000 -0.0046240
4 110.0000000 -0.0185280
5 35.5700000 -0.0573390
6 12.5400000 -0.1320760
7 4.6440000 -0.1725100
8 0.5118000 0.5999440
S 1
1 1.2930000 1.0000000
S 1
1 0.1787000 1.0000000
P 3
1 26.6300000 0.0146700
2 5.9480000 0.0917640
3 1.7420000 0.2986830
P 1
1 0.5550000 1.0000000
P 1
1 0.1725000 1.0000000
D 1
1 1.6540000 1.0000000
D 1
1 0.4690000 1.0000000
F 1
1 1.0930000 1.0000000

4
scan_LiF.sh
View File

@ -1,7 +1,7 @@
#! /bin/bash #! /bin/bash
MOL="LiF" MOL="LiF"
BASIS="VDZ" BASIS="cc-pvdz"
R_START=1.5 R_START=1.5
R_END=4.0 R_END=4.0
DR=0.1 DR=0.1
@ -14,6 +14,6 @@ do
echo " Li 0. 0. 0." >> examples/molecule.$MOL echo " Li 0. 0. 0." >> examples/molecule.$MOL
echo " F 0. 0. $R" >> examples/molecule.$MOL echo " F 0. 0. $R" >> examples/molecule.$MOL
./GoDuck $MOL $BASIS > ${MOL}_${BASIS}_${R}.out ./GoDuck $MOL $BASIS > ${MOL}_${BASIS}_${R}.out
echo $R `./extract.sh ${MOL}_${BASIS}_${R}.out | tail -2 | head -1` echo $R `./extract.sh ${MOL}_${BASIS}_${R}.out | tail -4 | head -1`
done done

4
scan_LiH.sh
View File

@ -1,7 +1,7 @@
#! /bin/bash #! /bin/bash
MOL="LiH" MOL="LiH"
BASIS="VDZ" BASIS="cc-pvtz"
R_START=1.5 R_START=1.5
R_END=4.0 R_END=4.0
DR=0.1 DR=0.1
@ -14,6 +14,6 @@ do
echo " Li 0. 0. 0." >> examples/molecule.$MOL echo " Li 0. 0. 0." >> examples/molecule.$MOL
echo " H 0. 0. $R" >> examples/molecule.$MOL echo " H 0. 0. $R" >> examples/molecule.$MOL
./GoDuck $MOL $BASIS > ${MOL}_${BASIS}_${R}.out ./GoDuck $MOL $BASIS > ${MOL}_${BASIS}_${R}.out
echo $R `./extract.sh ${MOL}_${BASIS}_${R}.out | tail -2 | head -1` echo $R `./extract.sh ${MOL}_${BASIS}_${R}.out | tail -4 | head -1`
done done

2
scan_N2.sh
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@ -1,7 +1,7 @@
#! /bin/bash #! /bin/bash
MOL="N2" MOL="N2"
BASIS="VDZ" BASIS="cc-pvtz"
R_START=1.5 R_START=1.5
R_END=3.5 R_END=3.5
DR=0.1 DR=0.1

2
src/QuAcK/RHF.f90
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@ -61,7 +61,7 @@ subroutine RHF(maxSCF,thresh,max_diis,guess_type,nBas,nO,S,T,V,Hc,ERI,X,ENuc,ERH
! Guess coefficients and eigenvalues ! Guess coefficients and eigenvalues
call mo_guess(nBas,nO,guess_type,S,Hc,ERI,X,cp,F,Fp,e,c,P) call mo_guess(nBas,nO,guess_type,S,Hc,ERI,J,K,X,cp,F,Fp,e,c,P)
! ON(:) = 0d0 ! ON(:) = 0d0
! do i=1,nO ! do i=1,nO

15
src/QuAcK/huckel_guess.f90
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@ -1,4 +1,4 @@
subroutine huckel_guess(nBas,nO,S,Hc,ERI,X,cp,F,Fp,e,c) subroutine huckel_guess(nBas,nO,S,Hc,ERI,J,K,X,cp,F,Fp,e,c,P)
! Hickel guess of the molecular orbitals for HF calculation ! Hickel guess of the molecular orbitals for HF calculation
@ -11,11 +11,14 @@ subroutine huckel_guess(nBas,nO,S,Hc,ERI,X,cp,F,Fp,e,c)
double precision,intent(in) :: S(nBas,nBas) double precision,intent(in) :: S(nBas,nBas)
double precision,intent(in) :: Hc(nBas,nBas) double precision,intent(in) :: Hc(nBas,nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(inout):: J(nBas,nBas)
double precision,intent(inout):: K(nBas,nBas)
double precision,intent(in) :: X(nBas,nBas) double precision,intent(in) :: X(nBas,nBas)
double precision,intent(inout):: cp(nBas,nBas) double precision,intent(inout):: cp(nBas,nBas)
double precision,intent(inout):: F(nBas,nBas) double precision,intent(inout):: F(nBas,nBas)
double precision,intent(inout):: Fp(nBas,nBas) double precision,intent(inout):: Fp(nBas,nBas)
double precision,intent(inout):: e(nBas) double precision,intent(inout):: e(nBas)
double precision,intent(inout):: P(nBas,nBas)
! Local variables ! Local variables
@ -28,7 +31,15 @@ subroutine huckel_guess(nBas,nO,S,Hc,ERI,X,cp,F,Fp,e,c)
a = 1.75d0 a = 1.75d0
F(:,:) = Hc(:,:) Fp(:,:) = matmul(transpose(X(:,:)),matmul(Hc(:,:),X(:,:)))
cp(:,:) = Fp(:,:)
call diagonalize_matrix(nBas,cp,e)
c(:,:) = matmul(X(:,:),cp(:,:))
call Coulomb_matrix_AO_basis(nBas,P,ERI,J)
call exchange_matrix_AO_basis(nBas,P,ERI,K)
F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:)
do mu=1,nBas do mu=1,nBas
do nu=mu+1,nBas do nu=mu+1,nBas

6
src/QuAcK/mo_guess.f90
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@ -1,4 +1,4 @@
subroutine mo_guess(nBas,nO,guess_type,S,Hc,ERI,X,cp,F,Fp,e,c,P) subroutine mo_guess(nBas,nO,guess_type,S,Hc,ERI,J,K,X,cp,F,Fp,e,c,P)
! Guess of the molecular orbitals for HF calculation ! Guess of the molecular orbitals for HF calculation
@ -12,6 +12,8 @@ subroutine mo_guess(nBas,nO,guess_type,S,Hc,ERI,X,cp,F,Fp,e,c,P)
double precision,intent(in) :: S(nBas,nBas) double precision,intent(in) :: S(nBas,nBas)
double precision,intent(in) :: Hc(nBas,nBas) double precision,intent(in) :: Hc(nBas,nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(inout):: J(nBas,nBas)
double precision,intent(inout):: K(nBas,nBas)
double precision,intent(in) :: X(nBas,nBas) double precision,intent(in) :: X(nBas,nBas)
double precision,intent(inout):: cp(nBas,nBas) double precision,intent(inout):: cp(nBas,nBas)
double precision,intent(inout):: F(nBas,nBas) double precision,intent(inout):: F(nBas,nBas)
@ -36,7 +38,7 @@ subroutine mo_guess(nBas,nO,guess_type,S,Hc,ERI,X,cp,F,Fp,e,c,P)
elseif(guess_type == 2) then elseif(guess_type == 2) then
call huckel_guess(nBas,nO,S,Hc,ERI,X,cp,F,Fp,e,c) call huckel_guess(nBas,nO,S,Hc,ERI,J,K,X,cp,F,Fp,e,c,P)
elseif(guess_type == 3) then elseif(guess_type == 3) then

3
src/utils/read_integrals.f90
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@ -40,6 +40,7 @@ subroutine read_integrals(nEl,nBas,S,T,V,Hc,G)
do do
read(8,*,end=8) mu,nu,Ov read(8,*,end=8) mu,nu,Ov
S(mu,nu) = Ov S(mu,nu) = Ov
S(nu,mu) = Ov
enddo enddo
8 close(unit=8) 8 close(unit=8)
@ -49,6 +50,7 @@ subroutine read_integrals(nEl,nBas,S,T,V,Hc,G)
do do
read(9,*,end=9) mu,nu,Kin read(9,*,end=9) mu,nu,Kin
T(mu,nu) = Kin T(mu,nu) = Kin
T(nu,mu) = Kin
enddo enddo
9 close(unit=9) 9 close(unit=9)
@ -58,6 +60,7 @@ subroutine read_integrals(nEl,nBas,S,T,V,Hc,G)
do do
read(10,*,end=10) mu,nu,Nuc read(10,*,end=10) mu,nu,Nuc
V(mu,nu) = Nuc V(mu,nu) = Nuc
V(nu,mu) = Nuc
enddo enddo
10 close(unit=10) 10 close(unit=10)