Abdallah Ammar 674635c057 remove double counting of nuclear repulsion

2024-08-27 15:23:42 +02:00

..

ao_many_one_e_ints

fixed bug for env_type = None

2024-01-17 19:23:24 +01:00

ao_tc_eff_map

hamiltonian -> jastrow

2024-01-15 19:02:05 +01:00

basis_correction

added sparse cholesky mu_of_r

2024-05-23 14:45:33 +02:00

bi_ort_ints

2e-noL with CUDA

2024-08-08 23:41:03 +02:00

bi_ortho_mos

Optim in int2_grad1_u12_bimo_t

2024-08-08 12:47:47 +02:00

casscf_tc_bi

Moved many modules in plugins/local for quicker installation

2023-11-07 10:27:34 +01:00

cipsi_tc_bi_ortho

fixed some weird dependencies in TC, introduced an AO cholesky 2e function

2024-07-16 17:44:48 +02:00

fci_tc_bi

fixed some weird dependencies in TC, introduced an AO cholesky 2e function

2024-07-16 17:44:48 +02:00

gpu_intel

Fix link stage for intel gpus

2024-07-09 23:04:22 +02:00

gpu_nvidia

Finished r1

2024-07-03 18:24:13 +02:00

gpu_x86

Finished r1

2024-07-03 18:24:13 +02:00

jastrow

devide BH jast coeff by 2 direct

2024-08-04 11:58:19 +02:00

mo_localization

Begining to make some cleaning in TC

2024-04-25 19:48:17 +02:00

non_h_ints_mu

devide BH jast coeff by 2 direct

2024-08-04 11:58:19 +02:00

non_hermit_dav

TC-SCF CLEANED

2024-05-01 23:10:18 +02:00

normal_order_old

fixed forgotten stuffs in normal_order_old/NEED

2024-05-21 12:26:30 +02:00

old_delta_tc_qmc

compiling after some cleaning

2024-05-06 18:58:12 +02:00

ortho_three_e_ints

TC SPRING CLEANING: BEGINNING

2024-05-01 20:25:01 +02:00

qmckl

Fixing compilation

2023-11-07 11:12:10 +01:00

slater_tc

remove double counting of nuclear repulsion

2024-08-27 15:23:42 +02:00

slater_tc_no_opt

compiling after some cleaning

2024-05-06 18:58:12 +02:00

spher_harm

beginning to put cholesky in CASSCF

2024-07-11 13:57:28 +02:00

tc_bi_ortho

Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable

2024-08-08 11:40:02 +02:00

tc_int

cleaning in cpu vs gpu comparison

2024-08-13 12:19:30 +02:00

tc_keywords

removed stupid print in tc_keywords/EZFIO.cfg

2024-05-23 10:02:46 +02:00

tc_progs

minor modifs

2024-05-21 13:01:48 +02:00

tc_scf

devide BH jast coeff by 2 direct

2024-08-04 11:58:19 +02:00

tuto_plugins

fixed a bug in cholesk_ao_transp

2024-05-15 15:41:35 +02:00

.gitignore

Develop (#15)

2019-03-07 16:29:06 +01:00