PBC TDDFT with non-zero particle-hole momentum transfer for GDF/RSDF (same as the kshift used in pbc eom-ee-ccsd).
PBC TDDFT with twisted boundary conditions (both single k-point and k-point mesh).
NVT Molecular Dynamics.
Gaussian charge model for int1e_grids.
GHF with fractional occupancy.
FCIDUMP for MCSCF orbitals.
DF-CCSD and frozen core for FNO-CCSD.
multi-collinear functional for PBC DFT.
non-local functional (VV10) for PBC DFT.
"undo" method for dynamic classes. This method can revert the action for conversion methods such as "density_fit()", "x2c()", "newton()", "as_scanner()", etc..
Merged basis parser for molecular GTO basis and GTH basis. GTH basis can be assigned to Mole object directly.
Merged ECP and PP parser. PP can be assigned to Mole object directly.
C-PCM, IEF-PCM, COSMO, and SS(V)PE solvent models and their Gradients.
Improved
Performance of the gradients of nuclear repulsion energy.
JK builder for short-range ERIs.
The layout of the Mole class and Cell class. Remove the inheritance between Cell and Mole.
The layout of various SCF classes and the conversion methods (to_ks, to_hf, to_uhf, to_ghf, etc.) between different SCF objects.
The layout of various MCSCF classes.
New style to generate dynamic class for DF methods, X2C, QMMM, SOSCF, Solvent model, StateAverageMCSCF, Scanner methods, etc.
SCF smearing method.
Make Mole and Cell object picklable.
Fixes
supercell symmetry.
NAO orbital localization.
Finite-size correction for PBC TDDFT (1/Nk convergence to TDL and agreement with molecular code).
Bugs in FCI for num. orbitals >= 64.
PBC empty cell error.
The edge case CAS(2,2) for Selected CI.
Dimension issue in PBC-GDF cderi tensor.
Assume 46 and 78 core configurations to be f-in-valence.
PySCF v2.3.0 release
Added
Gaussian MM charges
Stepsize scheduler for UCASSCF
APC active space selection
f-in-core ECPs and core configurations
TDDFT gradients for triplet states
Support complex-valued h1e in fci_slow.absorb_h1e
Improved
Update B3LYP functional to make it behave the same to Gaussian
Disable CLI parser by default
Accuracy and performance of RSDF, GDF and RSJK methods
PBC TDDFT with non-zero particle-hole momentum transfer for GDF/RSDF (same as the kshift used in pbc eom-ee-ccsd).
PBC TDDFT with twisted boundary conditions (both single k-point and k-point mesh).
NVT Molecular Dynamics.
Gaussian charge model for int1e_grids.
GHF with fractional occupancy.
FCIDUMP for MCSCF orbitals.
DF-CCSD and frozen core for FNO-CCSD.
multi-collinear functional for PBC DFT.
non-local functional (VV10) for PBC DFT.
"undo" method for dynamic classes. This method can revert the action for conversion methods such as "density_fit()", "x2c()", "newton()", "as_scanner()", etc..
Merged basis parser for molecular GTO basis and GTH basis. GTH basis can be assigned to Mole object directly.
Merged ECP and PP parser. PP can be assigned to Mole object directly.
C-PCM, IEF-PCM, COSMO, and SS(V)PE solvent models and their Gradients.
Improved
Performance of the gradients of nuclear repulsion energy.
JK builder for short-range ERIs.
The layout of the Mole class and Cell class. Remove the inheritance between Cell and Mole.
The layout of various SCF classes and the conversion methods (to_ks, to_hf, to_uhf, to_ghf, etc.) between different SCF objects.
The layout of various MCSCF classes.
New style to generate dynamic class for DF methods, X2C, QMMM, SOSCF, Solvent model, StateAverageMCSCF, Scanner methods, etc.
SCF smearing method.
Make Mole and Cell object picklable.
Fixes
supercell symmetry.
NAO orbital localization.
Finite-size correction for PBC TDDFT (1/Nk convergence to TDL and agreement with molecular code).
Bugs in FCI for num. orbitals >= 64.
PBC empty cell error.
The edge case CAS(2,2) for Selected CI.
Dimension issue in PBC-GDF cderi tensor.
Assume 46 and 78 core configurations to be f-in-valence.
Coding styles and deprecated warnings from numpy.
PySCF 2.3.0 (2023-07-04)
Added
Gaussian MM charges
Stepsize scheduler for UCASSCF
APC active space selection
f-in-core ECPs and core configurations
TDDFT gradients for triplet states
Support complex-valued h1e in fci_slow.absorb_h1e
Improved
Update B3LYP functional to correspond to the original definition
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Bumps pyscf from 2.2.1 to 2.4.0.
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Changelog
Sourced from pyscf's changelog.
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Commits
1007524Release 2.4 (#1904)ceea353use yield from (ruff UP028)c1ae259add pcm solvent models (#1884)28f3c6bno need to inherit from objectbd1fc41Fix TDDFT initial guess (#1897)923d84cNew features and code refactoring (#1859)7ae5fa0Improve wheel (#1900)59290dafix but do not activate W391 (#1885)059bcf9Assume 46 and 78 core configurations to be f-in-valence05b87c8Support using DF-CCSD and frozen for FNO-CCSD (#1893)Dependabot will resolve any conflicts with this PR as long as you don't alter it yourself. You can also trigger a rebase manually by commenting
@dependabot rebase.Dependabot commands and options
You can trigger Dependabot actions by commenting on this PR: - `@dependabot rebase` will rebase this PR - `@dependabot recreate` will recreate this PR, overwriting any edits that have been made to it - `@dependabot merge` will merge this PR after your CI passes on it - `@dependabot squash and merge` will squash and merge this PR after your CI passes on it - `@dependabot cancel merge` will cancel a previously requested merge and block automerging - `@dependabot reopen` will reopen this PR if it is closed - `@dependabot close` will close this PR and stop Dependabot recreating it. You can achieve the same result by closing it manually - `@dependabot show