ncrubin/kpoint_eri issues and pull requests

#56 - Refactor for openfermion

Pull Request - State: open - Opened by fdmalone over 1 year ago - 2 comments

#55 - Large systems

Pull Request - State: closed - Opened by ncrubin almost 2 years ago

#54 - Fix thc sign

Pull Request - State: closed - Opened by fdmalone almost 2 years ago

#53 - Account for two G values

Pull Request - State: closed - Opened by ncrubin almost 2 years ago

#52 - df account for mod math

Pull Request - State: closed - Opened by ncrubin almost 2 years ago

#51 - SF cost update

Pull Request - State: closed - Opened by ncrubin almost 2 years ago

#50 - Update sparse costing to account for Nk_i =/= 2

Pull Request - State: closed - Opened by ncrubin almost 2 years ago

#49 - Fix import.

Pull Request - State: closed - Opened by fdmalone almost 2 years ago

#48 - Clean up

Pull Request - State: closed - Opened by fdmalone almost 2 years ago

#47 - Print more information (timing) for THC

Pull Request - State: closed - Opened by fdmalone almost 2 years ago

#46 - Add THC example

Pull Request - State: closed - Opened by fdmalone almost 2 years ago - 1 comment

#45 - Isdf grid selection

Pull Request - State: closed - Opened by fdmalone almost 2 years ago

#44 - Thc factorization fixes

Pull Request - State: closed - Opened by fdmalone almost 2 years ago

#43 - THC Resource estimation code

Pull Request - State: closed - Opened by ncrubin almost 2 years ago

#42 - Fix thc loss

Pull Request - State: closed - Opened by fdmalone almost 2 years ago

#41 - Check that padded cholesky yields same lambda.

Pull Request - State: closed - Opened by fdmalone almost 2 years ago

#40 - Fix length checking of zeta.

Pull Request - State: closed - Opened by fdmalone almost 2 years ago

#39 - Use len rather than shape as zeta changes from object to list.

Pull Request - State: closed - Opened by fdmalone almost 2 years ago

#38 - Mp2 sanity checks

Pull Request - State: closed - Opened by fdmalone almost 2 years ago

#37 - Add helper function to read THC hdf5 files.

Pull Request - State: closed - Opened by fdmalone almost 2 years ago

#36 - Add utility function like thc_via_cp3 in operfermion for ISDF THC + optimization with k-points.

Pull Request - State: closed - Opened by fdmalone almost 2 years ago

#35 - Thc supercell debug

Pull Request - State: closed - Opened by ncrubin almost 2 years ago

#34 - Fix lambda thc

Pull Request - State: closed - Opened by fdmalone almost 2 years ago

#33 - Fix thc lambda

Pull Request - State: closed - Opened by fdmalone almost 2 years ago

#32 - Return N^4 integrals.

Pull Request - State: closed - Opened by fdmalone almost 2 years ago

#31 - Resource estimates for SF

Pull Request - State: closed - Opened by ncrubin almost 2 years ago

#30 - Fix eri function signature + undefined variable.

Pull Request - State: closed - Opened by fdmalone almost 2 years ago

#30 - Fix eri function signature + undefined variable.

Pull Request - State: closed - Opened by fdmalone almost 2 years ago

#29 - K-THC jax

Pull Request - State: closed - Opened by fdmalone almost 2 years ago

#28 - lambda THC corrected and exact ERI

Pull Request - State: closed - Opened by ncrubin almost 2 years ago

#27 - Compute lambda for THC

Pull Request - State: closed - Opened by ncrubin almost 2 years ago

#27 - Compute lambda for THC

Pull Request - State: closed - Opened by ncrubin almost 2 years ago

#26 - Costing functino for THC LCU

Pull Request - State: closed - Opened by ncrubin almost 2 years ago

#26 - Costing functino for THC LCU

Pull Request - State: closed - Opened by ncrubin almost 2 years ago

#25 - Working DF lambda and resource estimates

Pull Request - State: closed - Opened by ncrubin almost 2 years ago

#25 - Working DF lambda and resource estimates

Pull Request - State: closed - Opened by ncrubin almost 2 years ago

#24 - Checking lambda for SF via 2-norm

Pull Request - State: closed - Opened by ncrubin almost 2 years ago

#24 - Checking lambda for SF via 2-norm

Pull Request - State: closed - Opened by ncrubin almost 2 years ago

#23 - Correct sparse notebook

Pull Request - State: closed - Opened by ncrubin almost 2 years ago

#22 - Df resource

Pull Request - State: closed - Opened by ncrubin almost 2 years ago

#22 - Df resource

Pull Request - State: closed - Opened by ncrubin almost 2 years ago

#21 - Trigger test for sparse lambda.

Pull Request - State: closed - Opened by fdmalone almost 2 years ago

#21 - Trigger test for sparse lambda.

Pull Request - State: closed - Opened by fdmalone almost 2 years ago

#20 - Fix bug with k2gamma.

Pull Request - State: closed - Opened by fdmalone about 2 years ago

#19 - Fix two small bugs with sparse factorization.

Pull Request - State: closed - Opened by fdmalone about 2 years ago

#18 - Revert "UCCSD adaptation for ROHF CCSD/MP2 calculations."

Pull Request - State: closed - Opened by fdmalone about 2 years ago

#18 - Revert "UCCSD adaptation for ROHF CCSD/MP2 calculations."

Pull Request - State: closed - Opened by fdmalone about 2 years ago

#17 - UCCSD adaptation for ROHF CCSD/MP2 calculations.

Pull Request - State: closed - Opened by fdmalone about 2 years ago - 1 comment

#16 - Add example using symmetric orthogonalization for localizing sparse.

Pull Request - State: closed - Opened by fdmalone about 2 years ago

#16 - Add example using symmetric orthogonalization for localizing sparse.

Pull Request - State: closed - Opened by fdmalone about 2 years ago

#15 - more correct sparse counter

Pull Request - State: closed - Opened by ncrubin about 2 years ago

#15 - more correct sparse counter

Pull Request - State: closed - Opened by ncrubin about 2 years ago

#14 - Add faster unit test by prebuiding mapings.

Pull Request - State: closed - Opened by fdmalone about 2 years ago

#14 - Add faster unit test by prebuiding mapings.

Pull Request - State: closed - Opened by fdmalone about 2 years ago

#13 - Sparse costing

Pull Request - State: closed - Opened by ncrubin about 2 years ago

#12 - Check symmetries

Pull Request - State: closed - Opened by fdmalone about 2 years ago

#12 - Check symmetries

Pull Request - State: closed - Opened by fdmalone about 2 years ago

#11 - Q G mapping based on miller index representation

Pull Request - State: closed - Opened by ncrubin about 2 years ago

#11 - Q G mapping based on miller index representation

Pull Request - State: closed - Opened by ncrubin about 2 years ago

#10 - Add mapping from (Q, G) -> {k}

Pull Request - State: closed - Opened by fdmalone about 2 years ago

#10 - Add mapping from (Q, G) -> {k}

Pull Request - State: closed - Opened by fdmalone about 2 years ago

#9 - Fix import.

Pull Request - State: closed - Opened by fdmalone about 2 years ago

#9 - Fix import.

Pull Request - State: closed - Opened by fdmalone about 2 years ago

#8 - Add k-point ISDF factorization + integral helpers

Pull Request - State: closed - Opened by fdmalone about 2 years ago

#8 - Add k-point ISDF factorization + integral helpers

Pull Request - State: closed - Opened by fdmalone about 2 years ago

#7 - Costing for DF from openfermion.

Pull Request - State: closed - Opened by fdmalone about 2 years ago

#7 - Costing for DF from openfermion.

Pull Request - State: closed - Opened by fdmalone about 2 years ago

#6 - sparse resource estimates

Pull Request - State: closed - Opened by ncrubin about 2 years ago - 1 comment

#6 - sparse resource estimates

Pull Request - State: closed - Opened by ncrubin about 2 years ago - 1 comment

#5 - Determine nao from cholesky shape rather than from cell.

Pull Request - State: closed - Opened by fdmalone about 2 years ago

#5 - Determine nao from cholesky shape rather than from cell.

Pull Request - State: closed - Opened by fdmalone about 2 years ago

#4 - Df alpha beta

Pull Request - State: closed - Opened by ncrubin about 2 years ago

#4 - Df alpha beta

Pull Request - State: closed - Opened by ncrubin about 2 years ago

#3 - Fix for momentum transfer map + test with shifted center

Pull Request - State: closed - Opened by awhite862 over 2 years ago

#3 - Fix for momentum transfer map + test with shifted center

Pull Request - State: closed - Opened by awhite862 over 2 years ago

#2 - Trunc naux

Pull Request - State: closed - Opened by awhite862 over 2 years ago

#2 - Trunc naux

Pull Request - State: closed - Opened by awhite862 over 2 years ago

#1 - Test cholesky from PySCF DF

Pull Request - State: closed - Opened by awhite862 over 2 years ago

#1 - Test cholesky from PySCF DF

Pull Request - State: closed - Opened by awhite862 over 2 years ago

GitHub / ncrubin/kpoint_eri issues and pull requests