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329bcf805b
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Fixed schwartz screening when integrals are read
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2020-05-12 22:48:37 +02:00 |
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a62456b238
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Avoid to provide ao basis when reading integrals
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2020-05-12 21:57:05 +02:00 |
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91bcfed673
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Fixed compile error in previous commit
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2020-05-12 19:10:12 +02:00 |
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08089a4dad
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Introduced screening.irp.f
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2020-05-12 18:48:51 +02:00 |
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4699ad5822
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Removed redundant files
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2020-05-12 16:35:03 +02:00 |
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e60d504478
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Added missing atoms to ccECP basis
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2020-05-11 11:26:42 +02:00 |
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602e9e6fe7
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Working on normf
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2020-05-11 11:17:03 +02:00 |
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579a52b504
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Added hydrogen in ccECP
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2020-05-11 10:21:01 +02:00 |
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398b7a2d32
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Add ccECP data
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2020-05-07 01:16:13 +02:00 |
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7aa00c1fc3
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Changed ncsu in ccecp
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2020-05-07 00:40:26 +02:00 |
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59b05ff39d
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Merge remote-tracking branch 'origin/cleaning_dft' into dev
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2020-04-24 17:48:24 +02:00 |
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Emmanuel Giner
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47c1bec1d8
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removed comments for pseudo
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2020-04-24 16:32:29 +02:00 |
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Emmanuel Giner
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32030bc9c6
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added doc for prim_in_r
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2020-04-24 16:14:59 +02:00 |
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Emmanuel Giner
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792c685df3
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added prim_in_r
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2020-04-24 16:12:25 +02:00 |
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Emmanuel Giner
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4df9ebf4e0
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moved pseudo from h_core to v_e_n in order to make it clean for DFT
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2020-04-24 16:11:11 +02:00 |
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f182626685
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Fixed Forcing kill message
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2020-04-23 23:18:12 +02:00 |
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Emmanuel Giner
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88031a9968
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minor modifs for small ot
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2020-04-23 12:42:06 +02:00 |
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Emmanuel Giner
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4c3722f0e6
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Merge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft
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2020-04-23 11:13:16 +02:00 |
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Emmanuel Giner
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20a66a79b5
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added function to compute mu(r) for a cas wave function in a given point in space
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2020-04-23 11:13:05 +02:00 |
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f382a275a7
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Improved selection dynamic weights
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2020-04-22 01:56:00 +02:00 |
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27369e5df8
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Commented ZMH_HWM
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2020-04-21 23:30:37 +02:00 |
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Emmanuel Giner LCT
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ee85889a80
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minor modifs
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2020-04-21 15:08:10 +02:00 |
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1362042e23
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Merge pull request #99 from QuantumPackage/cleaning_dft
Cleaning dft
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2020-04-21 15:07:36 +02:00 |
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Emmanuel Giner
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bef6175ee4
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minor modifs
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2020-04-15 17:00:15 +02:00 |
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Emmanuel Giner
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d4f40a0b46
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Merge pull request #101 from QuantumPackage/dev
Dev
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2020-04-14 18:49:28 +02:00 |
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Emmanuel Giner
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e061ab18d9
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added some functions in on_top_from_ueg.irp.f
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2020-04-14 17:45:01 +02:00 |
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b8a29beaf6
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Fixed qp_reset #97
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2020-04-14 15:18:10 +02:00 |
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3ea456b20d
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Fixed #97
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2020-04-14 15:09:34 +02:00 |
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Emmanuel Giner
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316bc009c1
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renaming done for dft
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2020-04-07 12:25:00 +02:00 |
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Emmanuel Giner
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1aab926b66
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beginning to reorganise stuffs
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2020-04-07 12:19:17 +02:00 |
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Emmanuel Giner
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87b4eab907
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added cas_based_on_top
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2020-04-07 11:42:29 +02:00 |
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Emmanuel Giner
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2fc294cd56
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properly added basis_correction
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2020-04-07 11:03:19 +02:00 |
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Emmanuel Giner
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51cf96a506
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added mu_of_r
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2020-04-07 11:01:24 +02:00 |
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Emmanuel Giner
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c4ded9dcfb
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added basis correction and test
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2020-04-06 15:06:16 +02:00 |
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Emmanuel Giner
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659d095a56
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Merge pull request #100 from QuantumPackage/dev
Dev
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2020-04-06 00:52:26 +02:00 |
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7239f5a5b8
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Clean ZMQ termination
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2020-04-06 00:37:52 +02:00 |
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a0e55498da
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Fixed never stopping FCI
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2020-04-06 00:03:59 +02:00 |
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Emmanuel Giner LCT
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6db77c320b
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parallel sections for dft_utils_in_r
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2020-04-05 13:58:17 +02:00 |
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Emmanuel Giner
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408af98512
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renaming in functionals/sr_pbe.irp.f
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2020-04-02 16:24:33 +02:00 |
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9c9b219aba
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Merge pull request #98 from QuantumPackage/cleaning_dft
Cleaning dft
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2020-04-02 16:17:27 +02:00 |
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Emmanuel Giner
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25102d79a3
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fixed a bug in two_rdm, added the possibility to Write/Read the all_states active 2 rdm
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2020-04-02 14:22:01 +02:00 |
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Emmanuel Giner LCT
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7ea6226a47
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Merge branch 'dev' into cleaning_dft
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2020-03-31 19:03:41 +02:00 |
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Emmanuel Giner LCT
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4fa1cdd4d2
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Better regexp fon non-ascii files
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2020-03-31 19:02:03 +02:00 |
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Emmanuel Giner LCT
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a659174451
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cleaned some dirty non ascii character
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2020-03-31 18:40:20 +02:00 |
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Emmanuel Giner
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b85f60627f
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cleaning in functionals
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2020-03-31 14:25:01 +02:00 |
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Emmanuel Giner
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506f1cb094
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modified pbe.irp.f
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2020-03-31 14:13:49 +02:00 |
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Emmanuel Giner
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7bd7b6294c
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removed small bug
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2020-03-30 19:30:29 +02:00 |
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Emmanuel Giner
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063720a6b7
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Merge remote-tracking branch 'origin/dev' into cleaning_dft
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2020-03-30 18:34:03 +02:00 |
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Emmanuel Giner
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f4fa819249
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cleaning in dft
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2020-03-30 17:40:24 +02:00 |
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Emmanuel Giner
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9d2d00f040
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more cleaning in functionals
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2020-03-30 16:00:50 +02:00 |
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