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Commit Graph

38 Commits

Author SHA1 Message Date
d4d4393956 cas_ful -> cas_full
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2023-11-11 16:13:23 +01:00
06b8370e42 Update irpf90 2023-10-19 17:51:17 +02:00
14d5268d1b Fixing compilation 2023-10-16 16:37:08 +02:00
8b34372baa Merged erf modules, and moved mu_erf into hamiltonian module 2023-10-16 16:18:58 +02:00
d4574f24d9 Reduced memory in CCSD 2023-07-12 12:34:48 +02:00
e35f847341 Enabled direct integrals in Cholesky 2023-07-06 17:51:59 +02:00
a2c4a74d92 Fixed writing MOs for large sizes'
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2023-07-06 17:13:48 +02:00
e82220a6a4 Working on Cholesky CCSD 2023-07-06 02:12:42 +02:00
5a0c8de5a3 Accelerated cholesky AO-MO transformation
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2023-07-05 19:12:03 +02:00
41a369dd68 Optimized 4idx with Cholesky 2023-07-05 17:43:31 +02:00
4d9e28438c Improved I/O in CCSD
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2023-06-12 14:05:36 +02:00
d2494ac323 Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
Conflicts:
	src/ao_two_e_ints/cholesky.irp.f
	src/mo_two_e_ints/cholesky.irp.f
2023-05-26 11:49:51 +02:00
f2ca86ef60 Improved cholesky 2023-05-26 11:48:08 +02:00
a8948d0916 cholesky in big_array 2023-05-17 16:55:29 +02:00
0330ac6ccc 4idx transformation with cholesky 2023-05-04 15:50:40 +02:00
5b6ecfa564 Improve thread-safety
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2023-04-17 17:03:16 +02:00
43704f8fc7 Accelerated 4idx transformation
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2023-02-16 18:34:47 +01:00
Emmanuel Giner
bb5becf120 removed stupid assert 2021-11-05 15:17:39 +01:00
Emmanuel Giner
e7042e65c7 added old version of no_vvvv which works 2021-07-01 11:25:51 +02:00
369090995b Reactivated banned excitations 2021-06-20 00:00:09 +02:00
b1806d517d Deactivated banned excitations 2021-06-18 12:47:27 +02:00
v1j4y
13154e765b Working on fixing bugs. #143. 2021-02-10 23:12:04 +01:00
4654843146 Added h_core_ri 2021-02-09 12:16:20 +01:00
1e3e94a33c Removed dependency of AO1 on AO2 2021-02-09 12:02:14 +01:00
7fa1637b91 Changed banned 2021-01-24 23:09:37 +01:00
0c3c5fd926 Davidson optimization 2021-01-21 10:52:33 +01:00
da5768f5fe Fixed tests 2020-11-11 19:13:04 +01:00
e838868181 Fixed Schwartz and added banned-excitations 2020-09-25 15:14:56 +02:00
4ccb17a5dd Cleaned mo_get for multiple integrals 2020-05-28 11:57:12 +02:00
51fda32648
Merge pull request #107 from QuantumPackage/cleaning_dft
Cleaning dft
2020-05-15 11:15:40 +02:00
329bcf805b Fixed schwartz screening when integrals are read 2020-05-12 22:48:37 +02:00
Emmanuel Giner
e864eb1cf3 added the possibility to use no_vvvv integrals from EZFIO 2020-05-11 16:04:16 +02:00
35f7b26ec5 Fixed bug in get_d0 2019-10-29 12:15:20 +01:00
7237e885c3 Removed debbuging code 2019-10-29 01:26:34 +01:00
b7fc1b94a6 Fixed bug in singles 2019-10-29 01:22:42 +01:00
a744bc30d4 Fast 4-idx transformation 2019-07-05 23:54:08 +02:00
0336738109 Working on fast integrals 2019-07-05 18:50:22 +02:00
24d9745056 Initial commit 2019-01-25 11:39:31 +01:00