forked from pyscf/pyscf
-
Notifications
You must be signed in to change notification settings - Fork 0
/
CHANGELOG
115 lines (98 loc) · 3.34 KB
/
CHANGELOG
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
Version 1.1 alpha 1 (2015-11-?):
Version 1.0 (2015-10-8):
* 1.0 Release
Version 1.0 rc (2015-9-7):
* Add examples
* Add documents
* Optimize CCSD lambda solver and CCSD density matrix
* Optimize Boys localization.
* Tune CASSCF solver parameters
* Bug fixing for mcscf, localizer, nevpt2 and dft modules
Version 1.0 beta (2015-8-2):
* FCI spin eigen function
* Add state-average CASSCF
* CCSD lambda equation and density matrix
Version 1.0 alpha 2 (2015-7-3):
* Optimize HF J K contraction
* MP2 2 particle density matrix
* Default population analysis with meta-Lowdin orthogonalized AO
* Update FCI to handle more than 23 orbitals
* Multiple roots for FCI solver
* Optimize MCSCF convergence
* FCI/MCSCF wave function symmetry
* Z-matrix input
* Add chkfile_util script to analyze calculation on the fly
* CI determinants overlap
* Fix DIIS bug
Version 1.0-alpha (2015-4-7):
* D{\infty}h and C{\infty}v
* Fix bug in DFT screening functions
Version 0.11 (2015-3-6):
* Remove redundant module fci.direct_ms0
* Update the point group symmetry detect function
* Optimized DFT grids
* NEVPT2 (By S. Guo)
* X2C-1e HF
* Boys localization (By S. Wouters)
* Edmiston-Ruedenberg localization (By S. Wouters)
* Density fitting CASSCF
Version 0.10 (2015-2-4):
* Refactoring:
- Expose class member functions to module level
- Rename member function of class Mole,
xxx_of_atm -> atom_xxx, xxx_of_bas -> bas_xxx
- Rename scf.hf.scf_cycle to scf.hf.kernel
- Rename conv_threshold to conv_tol
- Rename hf.calc_tot_elec_energy to hf.energy_tot
- Rename hf.set_mo_occ to hf.get_occ
- unify variable names, mo -> mo_coeff, log -> verbose
- Include nuclear repulsion in mcscf.e_tot
- Add tests for most module level functions
- Define update_casdm for CASSCF
* Add tests, cover ~ 90% of code
* Support molecular geometry string as input for Mole.atom
* Improve density fitting model for non-relativistic SCF
* Add documentation for whole package
* API updates:
- Remove the first argument (Mole object) in CASSCF/CASCI class initialization
- Change the return value ordering of function scf.hf.kernel
- Set default value for the arguments of most class functions
* Removing the default calling of analyze() in kernel functions
* Fix screening bug in ao2mo.outcore for long-range separated molecule
* Add 4pdm
Version 0.9 (2015-1-4):
* Add 2-step FCIQMC-CASSCF, using NECI as FCI solver
* Solve Python 3.x compatibility
* general AO2MO integral transformation
* Add density fitting HF, DF-MP2
Version 0.8 (2014-12-21):
* Support OS X
* MCSCF for triplet
* Add symmetry support for MCSCF
* Add UHF-MCSCF
* Add 2-step DMRGSCF, using Block and CheMPS2 as FCI solver
* Add ROHF
Version 0.7 (2014-11-12):
* Fix memory leaks
* Runtime keywords checking
* Add MP2 density matrix
* Add FCI based on uhf integrals
* Add CCSD
Version 0.6 (2014-10-17):
* Fix bug in dhf
* add future/lo for localized orbital
Version 0.5 (2014-10-01):
* Change basis format
* Remove Cython dependence
* Upgrade dft to use libxc-2.0.0
* Add DFT, FCI, CASSCF, HF-gradients (NR and R), HF-NMR (NR and R)
Version 0.4 (2014-08-17):
* Module "future" for upcoming functions
* One-line command to run QC calculation with pyscf
* Fix bug of AO to MO transformation in OpenMP environment
Version 0.3 (2014-07-03):
* Change import layout
Version 0.2 (2014-05-08):
* Integral transformation
Version 0.1 (2014-05-03):
* Setup pyscf