Kevin Gasperich
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735e4d591b
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testing get_d1
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2020-04-24 12:18:40 -05:00 |
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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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Kevin Gasperich
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882dd0f2b1
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selection d1 simplification
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2020-04-24 09:52:28 -05:00 |
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Kevin Gasperich
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8479bed7a5
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working on molecule converter
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2020-04-24 09:48:19 -05:00 |
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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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ddb8f64829
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Merge lpqlx139:qp2 into dev
Conflicts:
src/zmq/utils.irp.f
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2020-04-22 01:58:17 +02:00 |
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cbaeecb11f
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Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev
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2020-04-22 01:57:11 +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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b1673f66a8
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istep in davidson_parallel
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2020-04-21 01:03:57 +02:00 |
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Kevin Gasperich
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12e9c88d71
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fixed array size
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2020-04-16 09:06:29 -05:00 |
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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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Kevin Gasperich
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29752ccb60
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ban excitations that don't conserve momentum
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2020-04-13 14:23:12 -05:00 |
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Kevin Gasperich
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a00266d1b9
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get_ints_kpts
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2020-04-10 14:16:57 -05:00 |
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Kevin Gasperich
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0d50e067bd
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fixed incorrect function call
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2020-04-10 13:32:37 -05:00 |
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Kevin Gasperich
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16d3f8b6d0
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debugging
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2020-04-08 11:12:27 -05:00 |
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Kevin Gasperich
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b41e556b9d
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added provider for total ref bitmask energy (with nuc. repulsion)
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2020-04-07 14:28:32 -05:00 |
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Kevin Gasperich
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f32dc836a8
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fixed array assignment for complex nos
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2020-04-07 13:26:15 -05:00 |
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f011ca845e
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fixed mo_coef_complex_kpts
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2020-04-07 09:25:16 -05:00 |
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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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13995ab02b
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Clean ZMQ termination
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2020-04-06 09:28:38 -05:00 |
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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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Kevin Gasperich
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b749313762
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started kpts nos
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2020-04-03 14:49:11 -05:00 |
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Kevin Gasperich
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cea311077c
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more information printed in case of error
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2020-04-03 10:24:06 -05:00 |
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Kevin Gasperich
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b2a928f022
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fixed complex dist davidson (zmq)
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2020-04-03 10:23:35 -05:00 |
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Kevin Gasperich
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1e2a8455d3
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converter fixes
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2020-04-02 10:04:54 -05:00 |
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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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