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qmb-models

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Update the format of FCIDUMP ref energy to yaml.

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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,
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- "F2_DZ": -199.08845803109358,
6
- "F2_TZ": -199.2781165523301,
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- "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
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+ N2_TZ: -109.35535840248612
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+ N2_QZ: -109.38420766054561
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+ NO_DZ: -129.58637511627228
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+ NO_TZ: -129.69800130010717
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+ 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
- {
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- "1.5": -108.60982288770778,
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- "1.55": -108.75173026570847,
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- "1.6": -108.8685772930971,
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- "1.65": -108.96409366093951,
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- "1.7": -109.04146490140641,
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- "1.75": -109.10341960480886,
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- "1.8": -109.15230049024413,
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- "1.85": -109.19012288743384,
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- "1.9": -109.21862285547923,
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- "1.95": -109.23929699557867,
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- "2.0": -109.25343569465755,
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- "2.05": -109.26215119536513,
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- "2.1": -109.26640157299208,
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- "2.118": -109.26700117080436,
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- "2.15": -109.2670114215505,
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- "2.2": -109.26468982319798,
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- "2.25": -109.26004600383081,
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- "2.3": -109.25360296123536,
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- "2.35": -109.2458092826848,
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- "2.4": -109.23704933447178,
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- "2.45": -109.22765199346655,
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- "2.5": -109.21789808906263,
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- "2.6": -109.19824066902487,
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- "2.7": -109.17958073592312,
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- "2.8": -109.16297329729622,
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- "2.9": -109.14913019274404,
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- "3.0": -109.13850362098502,
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- "3.1": -109.13135396870156,
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- "3.2": -109.12780446212484,
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- "3.3": -109.12788358505486,
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- "3.4": -109.13155624247317,
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- "3.5": -109.13874536476945,
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- "3.6": -109.14934624819351,
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- "3.7": -109.16323601708446,
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- "3.8": -109.18028018392414,
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- "3.9": -109.20033762463156,
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- "4.0": -109.22326465611943,
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- "4.1": -109.24891846481785,
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- "4.2": -109.27715991432537,
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- "4.3": -109.30785569820686,
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- "4.4": -109.34087982287421,
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- "4.5": -109.37611444858786
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- }
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
sa_N2_cc_pvdz_PES_14_56/FCIDUMP.yaml ADDED
@@ -0,0 +1,42 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ '1.5': -108.60982288770778
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+ '1.55': -108.75173026570847
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+ '1.6': -108.8685772930971
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+ '1.65': -108.96409366093951
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+ '1.7': -109.04146490140641
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+ '1.75': -109.10341960480886
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+ '1.8': -109.15230049024413
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+ '1.85': -109.19012288743384
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+ '1.9': -109.21862285547923
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+ '1.95': -109.23929699557867
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+ '2.0': -109.25343569465755
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+ '2.05': -109.26215119536513
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+ '2.1': -109.26640157299208
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+ '2.118': -109.26700117080436
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+ '2.15': -109.2670114215505
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+ '2.2': -109.26468982319798
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+ '2.25': -109.26004600383081
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+ '2.3': -109.25360296123536
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+ '2.35': -109.2458092826848
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+ '2.4': -109.23704933447178
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+ '2.45': -109.22765199346655
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+ '2.5': -109.21789808906263
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+ '2.6': -109.19824066902487
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+ '2.7': -109.17958073592312
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+ '2.8': -109.16297329729622
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+ '2.9': -109.14913019274404
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+ '3.0': -109.13850362098502
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+ '3.1': -109.13135396870156
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+ '3.2': -109.12780446212484
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+ '3.3': -109.12788358505486
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+ '3.4': -109.13155624247317
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+ '3.5': -109.13874536476945
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+ '3.6': -109.14934624819351
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+ '3.7': -109.16323601708446
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+ '3.8': -109.18028018392414
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+ '3.9': -109.20033762463156
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+ '4.0': -109.22326465611943
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+ '4.1': -109.24891846481785
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+ '4.2': -109.27715991432537
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+ '4.3': -109.30785569820686
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+ '4.4': -109.34087982287421
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+ '4.5': -109.37611444858786
ya_N2_cc_pvdz_PES_14_56/FCIDUMP.json DELETED
@@ -1,17 +0,0 @@
1
- {
2
- "0.8": -108.6598548,
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- "0.9": -109.0546362,
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- "1.0": -109.22192,
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- "1.09": -109.2663722,
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- "1.2": -109.2506188,
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- "1.4": -109.1483831,
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- "1.6": -109.0377276,
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- "1.8": -108.8705173,
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- "2.0": -108.9119103,
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- "2.2": -108.9243291,
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- "2.4": -109.0139904,
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- "2.6": -108.5665973,
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- "2.8": -108.0369965,
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- "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
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+ '0.9': -109.0546362
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+ '1.0': -109.22192
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+ '1.09': -109.2663722
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+ '1.2': -109.2506188
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+ '1.4': -109.1483831
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+ '1.6': -109.0377276
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+ '1.8': -108.8705173
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+ '2.0': -108.9119103
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+ '2.2': -108.9243291
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+ '2.4': -109.0139904
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+ '2.6': -108.5665973
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+ '2.8': -108.0369965
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+ '3.0': -108.5530642
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+ '3.2': -108.5677543