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Commits on Nov 25, 2024
- Verify Examples (#2379)
  matthew-hennefarth
  authored
  9f8fe30
Commits on Jul 6, 2017
- Fix #54. Restructure pyscf package
  sunqm
  committed
  25b30e6
Commits on Jun 23, 2017
- Merge branch 'dev' of ssh://github.com/sunqm/pyscf into dev
  sunqm
  committed
  01bd1ab
- Cubegen improvements and MEP support. (#95)
  
  mjw99
  authored and
  sunqm
  committed
  b349222
Commits on Jun 21, 2017
- Common function for avas dmet_cas and mo_mapping
  sunqm
  committed
  7e6a500
Commits on Jun 10, 2017
- Increase box size to capture VdW surface
  
  mjw99
  authored and
  sunqm
  committed
  64f5c4b
- Increase information content of headers
  
  mjw99
  authored and
  sunqm
  committed
  1dc366f
Commits on Jun 8, 2017
- Apply 6d 10f integrals in cc ci dft modules
  sunqm
  committed
  96bd4b1
- Apply 6d 10f integrals in lo module and tools
  sunqm
  committed
  d7463ab
Commits on Apr 23, 2017
- Update tests
  sunqm
  committed
  9851f59
Commits on Apr 4, 2017
- Merge branch 'master' of ssh://github.com/sunqm/pyscf into dev
  sunqm
  committed
  cc7e711
Commits on Apr 3, 2017
- Update k-point ccsd example and other small fixes.
  sunqm
  committed
  4f6424a
Commits on Mar 10, 2017
- Add helper function omp_reduce
  sunqm
  committed
  c3ba71c
Commits on Mar 4, 2017
- Bug fix for CI coeff writer in GAMESS WFN interface
  8000
  sunqm
  committed
  77a8d31
- Improve GAMESS WFN writer and add more comments in code
  sunqm
  committed
  2b570b2
Commits on Feb 18, 2017
- Bug fix for dmrg interface
  sunqm
  committed
  1b1ea06
Commits on Feb 16, 2017
- Bugfix and update tests
  sunqm
  committed
  041cfec
Commits on Feb 5, 2017
- added a tool for importing MO data from Molpro's xml files
  ElviraRS
  committed
  b3f381f
Commits on Feb 4, 2017
- Guess occupancy in molden output
  sunqm
  committed
  05d6839
- Tag Molden file with pyscf version
  sunqm
  committed
  9f9d5d2
- Dump normalized GTO in molden file
  sunqm
  committed
  8fc6238
Commits on Dec 12, 2016
- Solve FCI threading issue and use ffsll function and other updtes
  sunqm
  committed
  d869279
Commits on Nov 24, 2016
- typo
  sunqm
  committed
  08c1908
Commits on Nov 15, 2016
- Bug fix for GAMESS WFN writer and etc
  sunqm
  committed
  9f9a392
Commits on Nov 14, 2016
- Bug fix for GAMESS wfn format interface
  sunqm
  committed
  d03437d
Commits on Nov 13, 2016
- Add fcidump.read to parse DCIDUMP file
  sunqm
  committed
  c95b4fc
Commits on Nov 11, 2016
- Some optimization and bug fix for fci and mcscf
  sunqm
  committed
  1105c9d
Commits on Oct 19, 2016
- Add environment variable PYSCF_TMPDIR to control the location of tempfile
  sunqm
  committed
  0e4a59a
Commits on Oct 5, 2016
- * Optimize CCSD memory usage
  sunqm
  committed
  2eeafab
Commits on Sep 17, 2016
- Remove _ctypes module
  sunqm
  committed
  5c0a64e
Commits on Sep 15, 2016
- Fix mol.bas_ctr_coeff method so that to return normalized contraction coefficients
  sunqm
  committed
  8a52ccb
Commits on Sep 7, 2016
- Merge branch 'master' into dev
  sunqm
  committed
  9567fc3
Commits on Aug 31, 2016
- default parameters for dump_mat output format
  sunqm
  committed
  96d4a8b
Commits on Aug 25, 2016
- Merge branch 'master' into dev
  sunqm
  committed
  395d313
- Fix fcidump function from_chkfile
  sunqm
  committed
  250f093

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Commits on Jul 6, 2017

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Commits on Feb 16, 2017

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Commits on Dec 12, 2016

Commits on Nov 24, 2016

Commits on Nov 15, 2016

Commits on Nov 14, 2016

Commits on Nov 13, 2016

Commits on Nov 11, 2016

Commits on Oct 19, 2016

Commits on Oct 5, 2016

Commits on Sep 17, 2016

Commits on Sep 15, 2016

Commits on Sep 7, 2016

Commits on Aug 31, 2016

Commits on Aug 25, 2016