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Laplace-transformed DSRG-MRPT2 #381

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Laplace-transformed DSRG-MRPT2 #381

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Description

The Laplace-transformed DSRG-MRPT2.

User Notes

  • Features added
  • Changes to compilation (if any)

Checklist

  • Added/updated tests of new features and included a reference output.ref file
  • Removed comments in code and input files
  • Documented source code
  • Checked for redundant headers
  • Checked for consistency in the formatting of the output file
  • Documented new features in the manual
  • Ready to go!

shuhangli98 and others added 30 commits April 1, 2022 16:48
@shuhangli98
Add Options
ab78a20
@shuhangli98
Cumulant_master
18d41e5
@shuhangli98
Merge branch 'evangelistalab:master' into master
6d8c1b8
@shuhangli98
Merged. TODO: Reorder integrals
ecb48e6
@shuhangli98
Update LT-DSRG-MRPT2
2f1af49
@shuhangli98
Update LT
5b5cd3d
@shuhangli98
Use T
7fa661a
@shuhangli98
Timer
e94c660
@shuhangli98
Some modification for diskdf
67b8ee3
@shuhangli98
nrow = 1
e8bde35
@shuhangli98
Initialize erfc integrals
af84081
@shuhangli98
Add Schwarz screening
1ff855e
@shuhangli98
Use get_pointer Add Schwarz screening
6e3482e
@shuhangli98
DiskDF test for LAPLACE-DSRG.
f3e63f4
@shuhangli98
Fix a mistake
be4344e
@shuhangli98
Change foptions
45c8d1b
@shuhangli98
Frozen core available
f7416d3
@shuhangli98
The bug has been fixed......
9341c30
@shuhangli98
Also for Core part
0eeb4be
@shuhangli98
Do ccvv once.
8d083f2
@shuhangli98
Backup for one-active section.
57b02cc
@shuhangli98
CAVV Coulomb
05b7866
@shuhangli98
Some cleanup
18f1bc3
@shuhangli98
Fixed the erfc metric
4c6dec7
@shuhangli98
ABS
01610f7
@shuhangli98
DEBUG
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@shuhangli98
DEBUG TEST
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@shuhangli98
DEBUG for CAVV
a088a13
@shuhangli98
theta_NB_IAP
c8624db
@shuhangli98
CCAV section. Thresholds for different section.
6bc8347
@evangelistalab evangelistalab deleted a comment from review-notebook-app bot Mar 22, 2024
@shuhangli98 shuhangli98 marked this pull request as draft September 21, 2024 14:26
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@shuhangli98