Hugging Face's logo

Datasets:
USTC-KnowledgeComputingLab
/
qmb-models

Size:
100M<n<1B
License:
Dataset card Files Community
hzhangxyz commited on
Commit
479173e
·
verified ·
1 Parent(s): 62cca8c

Update the format of FCIDUMP ref energy to yaml.

Browse files
Files changed (9) hide show
  1. FCIDUMP.json +0 -16
  2. FCIDUMP.yaml +14 -0
  3. README.md +1 -1
  4. SHCI/FCIDUMP.json +0 -17
  5. SHCI/FCIDUMP.yaml +15 -0
  6. sa_N2_cc_pvdz_PES_14_56/FCIDUMP.json +0 -44
  7. sa_N2_cc_pvdz_PES_14_56/FCIDUMP.yaml +42 -0
  8. ya_N2_cc_pvdz_PES_14_56/FCIDUMP.json +0 -17
  9. ya_N2_cc_pvdz_PES_14_56/FCIDUMP.yaml +15 -0
FCIDUMP.json DELETED
@@ -1,16 +0,0 @@
1
- {
2
- "C6H6_30_216": -231.5860191,
3
- "C2H4O_sto_3g_24_38": -151.1235697155,
4
- "C2_cc_pvdz_12_56": -75.7319604,
5
- "N2_cc_pvdz_14_56": -109.282173,
6
- "H2O_cc_pvdz_10_48": -76.2439135369,
7
- "H2O_cc_pvtz_10_116": -76.33766416831092,
8
- "Fe2S2_30_40": -116.6056091,
9
- "Fe4S4_54_72": -327.2396369,
10
- "Pcluster_114_146": -17492.21813,
11
- "FeMoCo_54_108": null,
12
- "ya_H2O_cc_pvdz_10_48": -76.2418601,
13
- "ya_C2_cc_pvdz_12_56": -75.7319604,
14
- "ya_N2_cc_pvdz_14_56": -109.2821727,
15
- "ya_Cr2_ahlrichs_vdz_48_84": -2086.443565
16
- }
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
FCIDUMP.yaml ADDED
@@ -0,0 +1,14 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ C6H6_30_216: -231.5860191
2
+ C2H4O_sto_3g_24_38: -151.1235697155
3
+ C2_cc_pvdz_12_56: -75.7319604
4
+ N2_cc_pvdz_14_56: -109.282173
5
+ H2O_cc_pvdz_10_48: -76.2439135369
6
+ H2O_cc_pvtz_10_116: -76.33766416831092
7
+ Fe2S2_30_40: -116.6056091
8
+ Fe4S4_54_72: -327.2396369
9
+ Pcluster_114_146: -17492.21813
10
+ FeMoCo_54_108: null
11
+ ya_H2O_cc_pvdz_10_48: -76.2418601
12
+ ya_C2_cc_pvdz_12_56: -75.7319604
13
+ ya_N2_cc_pvdz_14_56: -109.2821727
14
+ ya_Cr2_ahlrichs_vdz_48_84: -2086.443565
README.md CHANGED
@@ -20,7 +20,7 @@ For additional details, please consult the [official OpenFermion documentation][
20
  This repository also includes data in FCIDUMP format, which has been compressed using gzip to reduce file size.
21
  FCIDUMP files typically contain essential information such as orbital number, electron number, and Hamiltonian data.
22
  To facilitate ease of use for upstream applications, we have named the FCIDUMP files in a structured format: `{model}_{n_electrons}_{n_qubits}.FCIDUMP.gz`.
23
- Additionally, we provide a reference energy catalog for these files in the file `FCIDUMP.json`.
24
 
25
  [qmb-url]: https://github.com/USTC-KnowledgeComputingLab/qmb
26
  [naqs-url]: https://github.com/tomdbar/naqs-for-quantum-chemistry
 
20
  This repository also includes data in FCIDUMP format, which has been compressed using gzip to reduce file size.
21
  FCIDUMP files typically contain essential information such as orbital number, electron number, and Hamiltonian data.
22
  To facilitate ease of use for upstream applications, we have named the FCIDUMP files in a structured format: `{model}_{n_electrons}_{n_qubits}.FCIDUMP.gz`.
23
+ Additionally, we provide a reference energy catalog for these files in the file `FCIDUMP.yaml`.
24
 
25
  [qmb-url]: https://github.com/USTC-KnowledgeComputingLab/qmb
26
  [naqs-url]: https://github.com/tomdbar/naqs-for-quantum-chemistry
SHCI/FCIDUMP.json DELETED
@@ -1,17 +0,0 @@
1
- {
2
- "C2_DZ": -75.69912942138107,
3
- "C2_TZ": -75.74955040779209,
4
- "C2_QZ": -75.76569569094431,
5
- "F2_DZ": -199.08845803109358,
6
- "F2_TZ": -199.2781165523301,
7
- "F2_QZ": -199.3380283339914,
8
- "N2_DZ": -109.26339178002647,
9
- "N2_TZ": -109.35535840248612,
10
- "N2_QZ": -109.38420766054561,
11
- "NO_DZ": -129.58637511627228,
12
- "NO_TZ": -129.69800130010717,
13
- "NO_QZ": -129.73343705964157,
14
- "O2_DZ": -149.97481819764366,
15
- "O2_TZ": -150.10970093343715,
16
- "O2_QZ": -150.15219714132965
17
- }
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
SHCI/FCIDUMP.yaml ADDED
@@ -0,0 +1,15 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ C2_DZ: -75.69912942138107
2
+ C2_TZ: -75.74955040779209
3
+ C2_QZ: -75.76569569094431
4
+ F2_DZ: -199.08845803109358
5
+ F2_TZ: -199.2781165523301
6
+ F2_QZ: -199.3380283339914
7
+ N2_DZ: -109.26339178002647
8
+ N2_TZ: -109.35535840248612
9
+ N2_QZ: -109.38420766054561
10
+ NO_DZ: -129.58637511627228
11
+ NO_TZ: -129.69800130010717
12
+ NO_QZ: -129.73343705964157
13
+ O2_DZ: -149.97481819764366
14
+ O2_TZ: -150.10970093343715
15
+ O2_QZ: -150.15219714132965
sa_N2_cc_pvdz_PES_14_56/FCIDUMP.json DELETED
@@ -1,44 +0,0 @@
1
- {
2
- "1.5": -108.60982288770778,
3
- "1.55": -108.75173026570847,
4
- "1.6": -108.8685772930971,
5
- "1.65": -108.96409366093951,
6
- "1.7": -109.04146490140641,
7
- "1.75": -109.10341960480886,
8
- "1.8": -109.15230049024413,
9
- "1.85": -109.19012288743384,
10
- "1.9": -109.21862285547923,
11
- "1.95": -109.23929699557867,
12
- "2.0": -109.25343569465755,
13
- "2.05": -109.26215119536513,
14
- "2.1": -109.26640157299208,
15
- "2.118": -109.26700117080436,
16
- "2.15": -109.2670114215505,
17
- "2.2": -109.26468982319798,
18
- "2.25": -109.26004600383081,
19
- "2.3": -109.25360296123536,
20
- "2.35": -109.2458092826848,
21
- "2.4": -109.23704933447178,
22
- "2.45": -109.22765199346655,
23
- "2.5": -109.21789808906263,
24
- "2.6": -109.19824066902487,
25
- "2.7": -109.17958073592312,
26
- "2.8": -109.16297329729622,
27
- "2.9": -109.14913019274404,
28
- "3.0": -109.13850362098502,
29
- "3.1": -109.13135396870156,
30
- "3.2": -109.12780446212484,
31
- "3.3": -109.12788358505486,
32
- "3.4": -109.13155624247317,
33
- "3.5": -109.13874536476945,
34
- "3.6": -109.14934624819351,
35
- "3.7": -109.16323601708446,
36
- "3.8": -109.18028018392414,
37
- "3.9": -109.20033762463156,
38
- "4.0": -109.22326465611943,
39
- "4.1": -109.24891846481785,
40
- "4.2": -109.27715991432537,
41
- "4.3": -109.30785569820686,
42
- "4.4": -109.34087982287421,
43
- "4.5": -109.37611444858786
44
- }
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
sa_N2_cc_pvdz_PES_14_56/FCIDUMP.yaml ADDED
@@ -0,0 +1,42 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ '1.5': -108.60982288770778
2
+ '1.55': -108.75173026570847
3
+ '1.6': -108.8685772930971
4
+ '1.65': -108.96409366093951
5
+ '1.7': -109.04146490140641
6
+ '1.75': -109.10341960480886
7
+ '1.8': -109.15230049024413
8
+ '1.85': -109.19012288743384
9
+ '1.9': -109.21862285547923
10
+ '1.95': -109.23929699557867
11
+ '2.0': -109.25343569465755
12
+ '2.05': -109.26215119536513
13
+ '2.1': -109.26640157299208
14
+ '2.118': -109.26700117080436
15
+ '2.15': -109.2670114215505
16
+ '2.2': -109.26468982319798
17
+ '2.25': -109.26004600383081
18
+ '2.3': -109.25360296123536
19
+ '2.35': -109.2458092826848
20
+ '2.4': -109.23704933447178
21
+ '2.45': -109.22765199346655
22
+ '2.5': -109.21789808906263
23
+ '2.6': -109.19824066902487
24
+ '2.7': -109.17958073592312
25
+ '2.8': -109.16297329729622
26
+ '2.9': -109.14913019274404
27
+ '3.0': -109.13850362098502
28
+ '3.1': -109.13135396870156
29
+ '3.2': -109.12780446212484
30
+ '3.3': -109.12788358505486
31
+ '3.4': -109.13155624247317
32
+ '3.5': -109.13874536476945
33
+ '3.6': -109.14934624819351
34
+ '3.7': -109.16323601708446
35
+ '3.8': -109.18028018392414
36
+ '3.9': -109.20033762463156
37
+ '4.0': -109.22326465611943
38
+ '4.1': -109.24891846481785
39
+ '4.2': -109.27715991432537
40
+ '4.3': -109.30785569820686
41
+ '4.4': -109.34087982287421
42
+ '4.5': -109.37611444858786
ya_N2_cc_pvdz_PES_14_56/FCIDUMP.json DELETED
@@ -1,17 +0,0 @@
1
- {
2
- "0.8": -108.6598548,
3
- "0.9": -109.0546362,
4
- "1.0": -109.22192,
5
- "1.09": -109.2663722,
6
- "1.2": -109.2506188,
7
- "1.4": -109.1483831,
8
- "1.6": -109.0377276,
9
- "1.8": -108.8705173,
10
- "2.0": -108.9119103,
11
- "2.2": -108.9243291,
12
- "2.4": -109.0139904,
13
- "2.6": -108.5665973,
14
- "2.8": -108.0369965,
15
- "3.0": -108.5530642,
16
- "3.2": -108.5677543
17
- }
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
ya_N2_cc_pvdz_PES_14_56/FCIDUMP.yaml ADDED
@@ -0,0 +1,15 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ '0.8': -108.6598548
2
+ '0.9': -109.0546362
3
+ '1.0': -109.22192
4
+ '1.09': -109.2663722
5
+ '1.2': -109.2506188
6
+ '1.4': -109.1483831
7
+ '1.6': -109.0377276
8
+ '1.8': -108.8705173
9
+ '2.0': -108.9119103
10
+ '2.2': -108.9243291
11
+ '2.4': -109.0139904
12
+ '2.6': -108.5665973
13
+ '2.8': -108.0369965
14
+ '3.0': -108.5530642
15
+ '3.2': -108.5677543