Kevin Gasperich
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c4154c10ea
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pyscf converter hdf5 arr
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2020-02-10 15:21:41 -06:00 |
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Kevin Gasperich
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85f4ca3121
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added ao_num, df_num to converter
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2020-02-10 08:36:11 -06:00 |
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Kevin Gasperich
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f9ec0e9cff
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started working on converter
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2020-02-10 08:34:51 -06:00 |
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Kevin Gasperich
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df2295206f
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cleaning up 2e ints; added placeholders for missing periodic functions
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2020-02-06 13:59:02 -06:00 |
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Kevin Gasperich
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a64be70911
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complex core quantities
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2020-02-06 11:59:03 -06:00 |
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Kevin Gasperich
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b1e14142c6
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working on complex MO 2e ints
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2020-02-05 17:50:17 -06:00 |
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Kevin Gasperich
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f35c8f4f4c
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working on mo 2e int framework
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2020-02-05 14:21:28 -06:00 |
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47eef124ef
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Fixed test file
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2020-02-05 16:49:59 +01:00 |
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5d6805f926
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Fixing tests
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2020-02-05 14:27:28 +01:00 |
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8af3e708ad
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Fixing tests
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2020-02-05 13:11:04 +01:00 |
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a812993d8c
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Fixed tests
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2020-02-05 11:48:44 +01:00 |
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Kevin Gasperich
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91a86c3b2f
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changed mapping
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2020-02-04 15:56:58 -06:00 |
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Kevin Gasperich
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9ee697e567
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separate file for complex ao 2e ints
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2020-02-04 14:29:14 -06:00 |
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Kevin Gasperich
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b3445bfa3f
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notes
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2020-02-04 13:39:49 -06:00 |
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Kevin Gasperich
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0914a60d63
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working on MO 2e ints
added functions to get MO 2e ints
still need routines to get multiple ints
reused some functions from AO 2e ints
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2020-02-04 13:35:09 -06:00 |
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Kevin Gasperich
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7287312b73
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started working on complex mo 2e ints
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2020-02-03 16:58:01 -06:00 |
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Kevin Gasperich
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b39a7895f4
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added kconserv array
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2020-02-03 16:46:12 -06:00 |
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Kevin Gasperich
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9b91e53119
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notes
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2020-02-03 15:10:50 -06:00 |
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Kevin Gasperich
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f4de811310
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take transpose of density matrix for complex
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2020-02-03 14:08:06 -06:00 |
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Kevin Gasperich
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8b33c2b4b5
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more printing for debugging
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2020-02-03 13:58:08 -06:00 |
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Kevin Gasperich
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a6a4e8ecac
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fixed incorrect lapack copy call
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2020-02-03 13:55:14 -06:00 |
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Kevin Gasperich
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3f0f71be22
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minor fix
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2020-02-03 11:06:34 -06:00 |
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Kevin Gasperich
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dd7b3131b8
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looking for bug in scf
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2020-01-31 12:01:24 -06:00 |
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Kevin Gasperich
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5e83a2a853
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fixed bug with Enuc in SCF energy
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2020-01-31 12:00:23 -06:00 |
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Kevin Gasperich
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0b0a7520af
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complex hf framework done, but still has bug somewhere
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2020-01-30 18:16:51 -06:00 |
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Kevin Gasperich
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af74694cab
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fixed typo
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2020-01-30 18:16:25 -06:00 |
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Kevin Gasperich
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559c17cfaa
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complex reverse compound index
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2020-01-30 17:11:10 -06:00 |
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Kevin Gasperich
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d7bc608820
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minor change to complex integral maps
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2020-01-30 17:00:44 -06:00 |
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Kevin Gasperich
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5f37d50f23
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first complex reverse compound index function
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2020-01-30 16:53:49 -06:00 |
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Kevin Gasperich
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aac2c60971
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cleanup integral import
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2020-01-30 14:57:49 -06:00 |
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Kevin Gasperich
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948b16d4c5
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cleaned up mapping function
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2020-01-30 14:52:58 -06:00 |
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Kevin Gasperich
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240c58c84f
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fixed problem with 2e int mapping
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2020-01-30 11:25:19 -06:00 |
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Kevin Gasperich
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a632b6af56
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integral testing
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2020-01-30 11:16:04 -06:00 |
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Kevin Gasperich
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0722e12882
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modified reorder_core_orb for periodic
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2020-01-29 16:56:27 -06:00 |
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Kevin Gasperich
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cc840cdbc1
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restructured mo_coef_complex provider; added mo_coef_real; maybe need to change ocaml?
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2020-01-29 16:23:00 -06:00 |
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Kevin Gasperich
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b0d27f8503
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complex diis
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2020-01-29 15:41:23 -06:00 |
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Kevin Gasperich
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e64faf2845
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added s_half_inv_complex and s_half_complex
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2020-01-29 15:39:20 -06:00 |
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Kevin Gasperich
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4e5cae41d2
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call complex roothaan-hall scf
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2020-01-29 15:20:11 -06:00 |
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Kevin Gasperich
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15f441819e
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notes
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2020-01-29 14:55:04 -06:00 |
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Kevin Gasperich
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40abfb368a
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minor fix in scf
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2020-01-29 14:51:48 -06:00 |
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Kevin Gasperich
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c48654f550
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notes
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2020-01-29 14:17:46 -06:00 |
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Kevin Gasperich
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17ac52d2d5
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restructured complex mo_one_e_ints
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2020-01-29 14:15:48 -06:00 |
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Kevin Gasperich
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56cc1c6b40
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notes
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2020-01-29 13:15:44 -06:00 |
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Kevin Gasperich
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1f353e6ca0
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notes
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2020-01-29 11:55:32 -06:00 |
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Kevin Gasperich
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afdad3cdf9
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added file to summarize changes for periodic
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2020-01-29 11:50:54 -06:00 |
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Kevin Gasperich
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8bfcfe8f21
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more work on complex SCF
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2020-01-28 18:06:00 -06:00 |
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Kevin Gasperich
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a63ee551ef
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working on complex scf
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2020-01-28 17:32:52 -06:00 |
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Kevin Gasperich
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e805c52cab
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reminder to revisit save_mos for complex
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2020-01-28 17:26:22 -06:00 |
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Kevin Gasperich
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60ea669d06
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complex mo guess
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2020-01-28 17:25:34 -06:00 |
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Kevin Gasperich
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aa23ecc6a6
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minor fix
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2020-01-28 16:46:42 -06:00 |
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Kevin Gasperich
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1dc9c3ed0b
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complex orthonormalize mos
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2020-01-28 16:44:16 -06:00 |
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Kevin Gasperich
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92c2a3961e
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mo ints ezfio
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2020-01-28 16:41:22 -06:00 |
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Kevin Gasperich
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648e157db9
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added complex mo_one_e_ints; maybe should be structured differently?
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2020-01-28 16:37:30 -06:00 |
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Kevin Gasperich
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25d041379b
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complex cleanup
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2020-01-28 15:43:40 -06:00 |
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Kevin Gasperich
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73f24c3130
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complex mo overlap
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2020-01-28 15:40:00 -06:00 |
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Kevin Gasperich
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79b75a11f7
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more work on complex mos; created separate file for complex mos
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2020-01-28 15:39:25 -06:00 |
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Kevin Gasperich
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b950e40df4
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added complex scf density matrix
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2020-01-28 11:46:54 -06:00 |
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Kevin Gasperich
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2a386ffa41
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working on complex HF
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2020-01-27 17:20:50 -06:00 |
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Kevin Gasperich
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b60262b062
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added complex ao_ortho_canonical
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2020-01-27 16:30:28 -06:00 |
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Kevin Gasperich
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99d6826b89
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added mo utils for periodic
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2020-01-27 15:29:25 -06:00 |
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Kevin Gasperich
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394b6ce404
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fixed problem with truncated mo_coef_imag save
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2020-01-27 13:38:29 -06:00 |
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Kevin Gasperich
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5eb1c17614
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added provider for complex mos; working on saving complex mos
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2020-01-27 13:36:13 -06:00 |
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Kevin Gasperich
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a67497fba8
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added NEED and readme for utils_periodic
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2020-01-27 06:18:54 -06:00 |
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Kevin Gasperich
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7dfc072150
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working on complex hf
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2020-01-24 08:50:15 -06:00 |
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Kevin Gasperich
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c050f2859e
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minor change in complex huckel
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2020-01-24 07:58:06 -06:00 |
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Kevin Gasperich
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3b63d807fc
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added complex huckel
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2020-01-24 07:57:38 -06:00 |
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Kevin Gasperich
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bcc23bf47f
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finished complex mapping, starting comples hartree fock
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2020-01-24 07:42:37 -06:00 |
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Kevin Gasperich
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4e93390632
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working on two e ints
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2020-01-22 11:35:41 -06:00 |
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Kevin Gasperich
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949ff3ce3a
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added periodic ao bielec map
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2020-01-13 11:01:10 -06:00 |
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514b3172fc
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Merge remote-tracking branch 'origin/dev' into features_periodic
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2020-01-13 14:14:01 +01:00 |
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c50707568c
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New weights in selection
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2020-01-07 15:48:37 +01:00 |
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9fd07ced0e
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Merge branch 'master' into dev
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2020-01-07 11:44:20 +01:00 |
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Anouar Benali
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aded338cc5
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Fix for save_for_qmcpack (#72)
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2020-01-02 13:17:17 -06:00 |
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0da7d27422
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2019-12-17 11:36:20 +01:00 |
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8a7d12efdf
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Fixed
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2019-12-17 11:36:10 +01:00 |
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172e245543
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Fixed parallel selection with a huge nb of slaves
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2019-12-17 11:27:35 +01:00 |
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0b2fe07290
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New selection scheme with SA, variance and rPT2
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2019-12-17 10:54:03 +01:00 |
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Kevin Gasperich
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f65b7c0ead
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minor name change
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2019-12-09 12:16:48 -06:00 |
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15ab29206c
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Fixed type conversions
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2019-12-03 00:15:01 +01:00 |
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eb3a8a679c
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Working on periodic
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2019-12-02 19:25:35 +01:00 |
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46d61b4117
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Added imaginary EZFIO arrays for one-e
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2019-12-02 18:18:30 +01:00 |
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6d064b9bf0
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Added ao_one_e_ints_periodic
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2019-12-02 16:20:11 +01:00 |
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2f3ce3d59a
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2019-12-02 15:01:42 +01:00 |
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cc5543d5bf
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Dynamic Davidson threshold
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2019-11-26 10:22:07 +01:00 |
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fe56579ae4
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Safe lapack calls with int32
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2019-11-21 09:56:30 +01:00 |
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4fa043f9af
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print
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2019-11-20 16:47:41 +01:00 |
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b9c828b6a1
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Merge branch 'bugfix' into dev
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2019-11-19 19:02:53 +01:00 |
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9a149e4cfb
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Fixed selection weight on slaves
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2019-11-19 18:59:34 +01:00 |
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8185c9420e
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Merge branch 'master' into dev
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2019-11-19 18:07:59 +01:00 |
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55736addf2
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Update tests
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2019-11-19 18:07:51 +01:00 |
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bca317a415
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Optimizations
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2019-11-19 00:07:21 +01:00 |
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08d197ebbb
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Optimizations
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2019-11-18 20:06:05 +01:00 |
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0f8ea82d68
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Don't recompute 1st Davidson iteration
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2019-11-18 15:56:26 +01:00 |
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328672f6be
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Comments
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2019-10-30 15:28:46 +01:00 |
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4087f1ebbc
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Update fci tests
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2019-10-29 18:00:09 +01:00 |
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35f7b26ec5
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Fixed bug in get_d0
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2019-10-29 12:15:20 +01:00 |
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7237e885c3
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Removed debbuging code
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2019-10-29 01:26:34 +01:00 |
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b7fc1b94a6
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Fixed bug in singles
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2019-10-29 01:22:42 +01:00 |
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ced612bd06
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Shortened file names
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2019-10-28 18:24:48 +01:00 |
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Emmanuel Giner LCT
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294cd677f1
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added EZFIO.cfg and test file for casscf
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2019-10-28 16:11:23 +01:00 |
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