DSRG-MRPT2 PySCF implementation #1
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…t as we're inferring that from the mc object.
…right number of SA states.
add link to news page
introduced in commit 430a9db and add an example of its use.
* integral screening for gaunt and breit term * Revert to use g_lssl integral it self to screen gaunt. Since the q_cond for g_lssl and g_lsls are not symmetry, a asymmetry q_cond is added. * mf object is reinitialized at line 241, if not, the previously initialized VHFOpt for gaunt will be used for breit as well and will thus cause wrong result. * trim whitespace
In version 3.11.0 of ASE, the ase.lattice.bulk() function has been moved to ase.build.bulk.
) * Fix compiling issues. Remove the non-standard ffsll function * add header for ffsll and use builtin if available * add header for ffsll and use builtin if available --------- Co-authored-by: chillenb <[email protected]>
* Update test tolerances * Update tolerances
* Adds COSMO-RS functionality with tests and examples * Fixes flake lint * Fixes SCF energy test threshold * Fixes SCF energy test threshold x2
* refactor dfmp2; add dfump2 * add parallel trisolve * add except for loading libmp * fix lint error * refactor RPA code * dtrtrs_ -> dtrsm * dtrsm -> dtrsm_ * fix typo * More error checks and cleanups * Fix bugs introduced in the previous commit --------- Co-authored-by: hongzhouye <> Co-authored-by: Qiming Sun <[email protected]>
…2456 (pyscf#2457) * Fixes pyscf#2456 * Fixes bug in calculation of DF exchange integrals introduced in previous commit. * Add tests --------- Co-authored-by: Qiming Sun <[email protected]>
The Link for dbasis set exchange is outdated (since more the one year) - the new URL is https://www.basissetexchange.org/
From Zheng, Jingjing, Xuefei Xu, and Donald G. Truhlar. "Minimally augmented Karlsruhe basis sets." Theoretical Chemistry Accounts 128 (2011): 295-305. DOI: https://doi.org/10.1007/s00214-010-0846-z Downloaded from http://sobereva.com/509 in NWChem format Co-authored-by: Derk Kooi <[email protected]>
…utines (pyscf#2501) * Fix: add missing conj() to t2 amps in init_amps * Fix: remove .conj() from eris_oovv at the emp2 computation step
…rs (pyscf#2505) * feat: Add functions to read and write Cell geometry * examples: reading and writing of Cell geometry * Allow scale different from 1 and fix import * Fix lint/flake8 whitespace * Allow lowercase Direct or Cartesian in VASP input * Rebuild Cell after reading from string; Add tests --------- Co-authored-by: Qiming Sun <[email protected]>
* in-place matrix scaling and transposition, imatcopy style * manually collapse main loop nest * use long long rather than ssize_t * fix build with _OPENMP undefined * make requested changes to simplify code * remove unused defines * reduce complex tilesize * Update test_numpy_helper.py --------- Co-authored-by: Qiming Sun <[email protected]>
* Fix iterative damping error Fixes pyscf#2523 * Fix iterative damping for UCCSD and spin!=0 * Test UCCSD damping * satisfy pylint
* some lightweight array helper functions * satisfy linter * make requested changes * Add out argument for entrywise_mul * restore lib.zeros for testing
* Fix biased implementation for the becke radi method This fixed the Becke radial integration scheme as described in pyscf#2490. * Update test_grids.py * Update radi.py --------- Co-authored-by: Qiming Sun <[email protected]>
* add verify_examples * make executable * minor fix relating to cwd * add doc string and usage example
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Overview
This implements the spin-free version of DSRG-MRPT2
Todos
working dumb code
Shuhang: density fitting
Shuhang: batching
Shuhang: Change V from ndarray to dictionary.
Brian: state averaging
Open-shell tests
Brian: reference relaxation
Brian: Disk MC AO2MO
Tutorial / documentation