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f18f96e76e
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Integrals AO not recalcaulated if not necessary
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2014-10-10 14:59:03 +02:00 |
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1f17af5306
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NEEDS IRPF90 1.4.1 -- Cleaned all PROVIDEs
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2014-10-08 23:24:55 +02:00 |
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0a8ebcfbd3
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Test fock orb
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2014-10-04 09:28:35 +02:00 |
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3cc8fca451
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Fixed issue #12
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2014-09-29 20:36:48 +02:00 |
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f99c4c16cf
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Small HF acceleration
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2014-09-22 23:41:19 +02:00 |
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466fb8eb50
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Safer thresholds in integrals
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2014-09-22 22:00:42 +02:00 |
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8842c1ff76
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Direct integral driven HF
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2014-09-22 21:02:10 +02:00 |
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636d6b2e0d
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Hartree-Fock is lightning fast
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2014-09-22 20:19:56 +02:00 |
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de866cf780
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Merge branch 'master' into HF_accel
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2014-09-22 18:26:56 +02:00 |
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0f6cecccfa
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HF small Acceleration
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2014-09-22 18:26:22 +02:00 |
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eb25d52e22
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Not working
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2014-09-20 23:45:18 +02:00 |
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ef46f87bc6
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Accelerated Hartree-Fock
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2014-09-19 02:01:06 +02:00 |
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942b9339c6
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Added ezfio_defaults in data
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2014-07-29 14:23:33 +02:00 |
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590c5628e4
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setup_environment.sh bug solved
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2014-07-28 14:09:55 +02:00 |
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Manu
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ce7ee6cc6f
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Fixed bug in FCI
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2014-07-16 15:35:51 +02:00 |
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a9f871cd49
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Hartree-Fock fixed when ao_num /= mo_tot_num
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2014-07-14 17:38:03 +02:00 |
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849c57e6d9
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Changed control-C to sig_usr2
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2014-07-14 17:10:50 +02:00 |
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Manu
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8bb8e1f7c2
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CIS_DT cleaned, add Full_ci/parameters.irp.f
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2014-07-12 12:20:53 +02:00 |
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Manu
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762fbd41cc
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parameters.irp.f
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2014-07-09 22:44:42 +02:00 |
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17c157a1f3
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save wavefunction general merged
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2014-07-09 14:52:42 +02:00 |
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ff86d51c5f
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Hartree-Fock works well
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2014-06-25 14:58:58 +02:00 |
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f3fc0fdb8a
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Natural orbitals implemented
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2014-06-20 18:35:26 +02:00 |
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62a5e15126
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Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/Hartree_Fock/HF_density_matrix_ao.irp.f
src/Hartree_Fock/mo_SCF_iterations.irp.f
src/MOs/cholesky_mo.irp.f
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2014-06-19 22:42:49 +02:00 |
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12c47364ca
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Better Hartree-Fock
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2014-06-19 22:38:35 +02:00 |
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89a7e3a644
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DIIS on the way...
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2014-06-19 17:58:45 +02:00 |
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42d8b4c404
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Improved Hartree-Fock
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2014-06-12 22:08:53 +02:00 |
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33e8f41268
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Save wavefunction
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2014-06-07 22:07:50 +02:00 |
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f21604e6fb
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Merge branch 'master' of github.com:LCPQ/quantum_package
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2014-05-24 03:46:33 +02:00 |
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64a14b52e9
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Selection and perturbation work. Introduced new tests.
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2014-05-24 02:39:18 +02:00 |
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62811d792b
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Bug in Lowdin orthonormalization openMP
|
2014-05-21 18:35:14 +02:00 |
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Manu
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3b18250977
|
CIS(DT) works
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2014-05-19 18:35:56 +02:00 |
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098a386411
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Merge lpqlx139:/home/scemama/quantum_package
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2014-05-16 23:49:25 +02:00 |
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c6d740bb89
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Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/BiInts/ao_bi_integrals.irp.f
|
2014-05-16 23:48:47 +02:00 |
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a13266008b
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Details
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2014-05-16 23:48:25 +02:00 |
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13ee3531ee
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Acceleration of filter_connected and Davidson
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2014-05-16 09:42:28 +02:00 |
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3e7c65d858
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Updated documentation
|
2014-05-14 00:01:31 +02:00 |
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b02cfe8dc3
|
CISD OK
|
2014-05-13 13:57:58 +02:00 |
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54d0f4161e
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Corrected OpenMP bugs
|
2014-04-26 01:18:26 +02:00 |
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6a9ebb343b
|
Corrected bug in ROHF
|
2014-04-26 00:29:30 +02:00 |
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13d4bf8b0e
|
Accelerated Hartree-Fock
|
2014-04-25 22:43:34 +02:00 |
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7db8b1eab0
|
Hartree-Fock without MO bielec map
|
2014-04-25 22:36:22 +02:00 |
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b9cfe96b17
|
Bug in diag_fock
|
2014-04-25 10:25:05 +02:00 |
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c03132b4f9
|
Minor changes in Hartree-Fock
|
2014-04-24 12:31:15 +02:00 |
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6ad651c46c
|
Added Hartree-Fock in MO basis
|
2014-04-23 22:10:36 +02:00 |
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0764aa259d
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Added Mono Integrals. Works in openMP
|
2014-04-16 22:16:32 +02:00 |
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