Code

Laplace-transformed DSRG-MRPT2#381

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shuhangli98 wants to merge 66 commits intoevangelistalab:mainevangelistalab/forte:mainfrom shuhangli98:LT-DSRGshuhangli98/forte:LT-DSRGCopy head branch name to clipboard

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Commits

Commits on Apr 1, 2022

• Add Options

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  ab78a20

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Commits on Jul 4, 2022

• Cumulant_master

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  18d41e5

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Commits on Oct 24, 2022

• Merge branch 'evangelistalab:master' into master

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  6d8c1b8

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Commits on Oct 25, 2022

• Merged. TODO: Reorder integrals

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  ecb48e6

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Commits on Oct 28, 2022

• Update LT-DSRG-MRPT2

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• Update LT

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  5b5cd3d

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Commits on Oct 30, 2022

• Use T

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Commits on Oct 31, 2022

• Timer

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  e94c660

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Commits on Nov 1, 2022

• Some modification for diskdf

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Commits on Nov 2, 2022

• nrow = 1

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  e8bde35

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Commits on Dec 14, 2022

• Initialize erfc integrals

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  af84081

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Commits on Dec 16, 2022

• Add Schwarz screening

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  1ff855e

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• Use get_pointer Add Schwarz screening

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  6e3482e

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Commits on Jan 12, 2023

• DiskDF test for LAPLACE-DSRG.

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  f3e63f4

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Commits on Jan 13, 2023

• Fix a mistake

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  be4344e

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Commits on Jan 14, 2023

• Change foptions

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  45c8d1b

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Commits on Jan 15, 2023

• Frozen core available

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Commits on Jan 18, 2023

• The bug has been fixed......

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  9341c30

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• Also for Core part

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  0eeb4be

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Commits on Jan 23, 2023

• Do ccvv once.

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Commits on Jan 30, 2023

• Backup for one-active section.

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Commits on Feb 6, 2023

• CAVV Coulomb

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  05b7866

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• Some cleanup

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  18f1bc3

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Commits on Feb 9, 2023

• Fixed the erfc metric

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Commits on Feb 15, 2023

• ABS

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Commits on Feb 16, 2023

• DEBUG

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• DEBUG TEST

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• DEBUG for CAVV

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Commits on Feb 18, 2023

• theta_NB_IAP

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Commits on Mar 1, 2023

• CCAV section. Thresholds for different section.

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Commits on Mar 2, 2023

• One thread

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Commits on Mar 3, 2023

• s_inf

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Commits on Mar 10, 2023

• Print orbital energies

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  f441b4f

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Commits on Mar 13, 2023

• Some changes

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  d87260a

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Commits on Mar 16, 2023

• Separate virtual orbitals

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• Clean

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Commits on Mar 20, 2023

• Split_virtual_option

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  5e4ee9e

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Commits on Mar 24, 2023

• Add CCVV virtual splitting. Spin-integration for Laplace.

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• Debug ccvv_dsrg

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• Debug CCVV_dsrg

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Commits on Mar 29, 2023

• Thread?

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  db2f39d

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• Keep track of prescreening step

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Commits on Mar 30, 2023

• Why it is slower?

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• Fermi-level

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• laplace no scale

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Commits on Mar 31, 2023

• Laplace no scale. No Fermi level

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  56e4a23

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• Test. Use original scale

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  759c313

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• Modified. Exact scale. Only delete cholesky virtuals. Check whether sparsity is the issue.

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  daff092

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• Add local timer

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• Back to original version.

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Commits on Apr 10, 2023

• ADD XAP

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Commits on Apr 12, 2023

• Clean

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• Theta_XNB, Theta_NB_XAP

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  0c6f4d1

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Commits on Apr 13, 2023

• Fermi-level for cavv

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Commits on Sep 2, 2023

• Some clean-up: Load_int and prepare_cholesky

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Commits on Sep 6, 2023

• Clean-up: Add functions LaplaceDSRG.cc

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Commits on Mar 22, 2024

• Clean.

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  8535f9d

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• Restore.

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• Reset test.

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• Revert "Restore."

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• Now?

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• Checkout tests.

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  5ed05e9

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• Restore DSRG-MRPT2

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  34d2888

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• Restore sa_mrpt2.

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  961e284

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• Merge branch 'main' into LT-DSRG

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  7e27d6b

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• Some changes. Wait for a Psi4 PR.

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