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0776f88604
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Put back psi_average_norm_contrib_sorted in selection, but with 1.d-20
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2020-05-15 15:26:15 +02:00 |
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|
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18d8d45cfc
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Match PT2 instead of rPT2
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2020-05-15 15:20:54 +02:00 |
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|
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c614cb3922
|
Fixed conversion
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2020-05-15 15:12:39 +02:00 |
|
|
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ceeef553b1
|
Increased size of strings
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2020-05-15 14:53:55 +02:00 |
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f07c2fad45
|
Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev
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2020-05-15 14:06:38 +02:00 |
|
|
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51fda32648
|
Merge pull request #107 from QuantumPackage/cleaning_dft
Cleaning dft
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2020-05-15 11:15:40 +02:00 |
|
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eb91084ee9
|
Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev
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2020-05-13 11:48:20 +02:00 |
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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 |
|
Emmanuel Giner
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e864eb1cf3
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added the possibility to use no_vvvv integrals from EZFIO
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2020-05-11 16:04:16 +02:00 |
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|
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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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7aa00c1fc3
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Changed ncsu in ccecp
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2020-05-07 00:40:26 +02:00 |
|
Emmanuel Giner
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61df4e01df
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added shank
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2020-04-30 19:35:21 +02:00 |
|
Emmanuel Giner
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b0823fe003
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added shank
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2020-04-30 19:14:50 +02:00 |
|
Emmanuel Giner
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9737de21b7
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removed spurious dependency
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2020-04-29 15:11:48 +02:00 |
|
Emmanuel Giner
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2047abcdb0
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modifs
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2020-04-29 14:48:28 +02:00 |
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ef9e61bd24
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Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev
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2020-04-28 15:49:18 +02:00 |
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Emmanuel Giner
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92ad3766eb
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added two_body_dens_rout.irp.f
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2020-04-27 11:31:24 +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 |
|
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 |
|
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 |
|
Emmanuel Giner
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88031a9968
|
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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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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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 |
|
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 |
|
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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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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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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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 |
|
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 |
|
Emmanuel Giner
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192854f771
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minor cleaning in dft_utils_in_r
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2020-03-27 18:06:31 +01:00 |
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Emmanuel Giner
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0a6ad5f6de
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removed stupid bug in src/dft_utils_one_e/utils.irp.f
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2020-03-27 14:34:38 +01:00 |
|
Emmanuel Giner
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f51aa26d2b
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Bug seems fixed in casscf ... ?
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2020-03-25 16:13:26 +01:00 |
|
Emmanuel Giner
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8f7e7ff264
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bug in CASSCF
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2020-03-25 16:01:20 +01:00 |
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Emmanuel Giner
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bd51efc011
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added all_but_del_orb in a clean way
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2020-03-24 12:01:21 +01:00 |
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b4d6ffeffa
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en - ne
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2020-03-24 09:32:16 +01:00 |
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82e184c516
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Rename e_n - n_e
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2020-03-24 09:09:54 +01:00 |
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Emmanuel Giner
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50123076a0
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cleaning and renamed a lot of stuffs in dft and density matrices
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2020-03-23 01:19:30 +01:00 |
|
Emmanuel Giner
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26474d9c46
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cleaning in dft_utils_in_r
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2020-03-22 21:59:21 +01:00 |
|
Emmanuel Giner
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6d0bcd96ed
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removed some useless cas_dft_one_e_dm
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2020-03-22 20:46:13 +01:00 |
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Emmanuel Giner
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d9bb07a2f2
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renamed two rdm in casscf
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2020-03-22 18:18:18 +01:00 |
|
Emmanuel Giner
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2e90197987
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renamed and documented properly all providers for two rdms
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2020-03-22 18:09:04 +01:00 |
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Emmanuel Giner
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7f88580052
|
renamed files of routines in 2rdm
|
2020-03-22 17:23:21 +01:00 |
|
Emmanuel Giner
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570a710de5
|
renamed two rdm
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2020-03-22 17:21:49 +01:00 |
|
Emmanuel Giner
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6b282c042c
|
all 2rdm clean and work with openmp
|
2020-03-22 17:15:39 +01:00 |
|
Emmanuel Giner
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d96108f772
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openmp for multi state 2rdm work
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2020-03-20 22:20:12 +01:00 |
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Emmanuel Giner
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d7b2714521
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alpha beta 2rdm work for openmp
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2020-03-20 20:32:16 +01:00 |
|
Emmanuel Giner
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27ab9ed2d7
|
alpha alpha 2rdm work for openmp
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2020-03-20 20:22:48 +01:00 |
|
Emmanuel Giner
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068c3fa027
|
beginning to put openmp in all_states 2rdm
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2020-03-20 14:36:52 +01:00 |
|
Emmanuel Giner
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d04774c435
|
still cleaning in two_body_rdm
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2020-03-20 14:30:46 +01:00 |
|
Emmanuel Giner
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244831673d
|
openmp version of state average dm work
|
2020-03-20 11:04:36 +01:00 |
|
Emmanuel Giner
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cac0146fe9
|
orb range routines omp seem to work
|
2020-03-20 10:41:03 +01:00 |
|
Emmanuel Giner
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c3f181c454
|
only active and full 2 rdms are ok
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2020-03-19 15:57:49 +01:00 |
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95bf96feb9
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2020-03-18 16:43:44 +01:00 |
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646e49a818
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Slowly merging periodic in dev
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2020-03-18 16:35:41 +01:00 |
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44d73d232a
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Merge branch 'dev' into to_merge
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2020-03-18 16:29:48 +01:00 |
|
Emmanuel Giner
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3e0ada9538
|
beginning the cleaning of two_body_rdm
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2020-03-18 15:13:49 +01:00 |
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|
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be3aa1af71
|
Removed divide by zero for travis
|
2020-03-18 10:50:16 +01:00 |
|
|
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79f47d024b
|
First python3 3 working installation
|
2020-03-17 18:02:29 +01:00 |
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1a1d73cd6c
|
Message for S2 eigenvalues
|
2020-03-17 16:14:55 +01:00 |
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d9e2024554
|
Cleaning in CIPSI
|
2020-03-07 11:41:08 +01:00 |
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22e54cecd1
|
Fixed broken filter_integrals in h_apply
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2020-03-06 15:47:33 +01:00 |
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fa258a9bf0
|
Merge localhost:qp2 into dev
|
2020-03-06 13:57:08 +01:00 |
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2d81db3911
|
More stable SCF
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2020-03-06 13:55:37 +01:00 |
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5951d4338a
|
More robust SCF
|
2020-03-06 13:36:46 +01:00 |
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ac35c8dbbb
|
Added f77_zmq_free.h for gfortran
|
2020-03-05 14:19:43 +01:00 |
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28578c0562
|
use zmq_f77_free.h
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2020-03-05 08:51:39 +01:00 |
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4741f2f544
|
Blanks at end of line
|
2020-02-27 10:16:27 +01:00 |
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eac877dd44
|
Removed dead code
|
2020-02-26 23:30:38 +01:00 |
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3cf55e2676
|
print_energy.irp.f
|
2020-02-26 15:58:14 +01:00 |
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547fea1d58
|
Sorted and uniqued REPLACE file
|
2020-02-26 09:52:48 +01:00 |
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e4734e9480
|
Removed old ZMQ-PT2 routines
|
2020-02-26 09:48:31 +01:00 |
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6676c9fa7b
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2020-02-20 20:53:20 +01:00 |
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5c404a21d9
|
Merge branch 'master' into dev
|
2020-02-20 20:51:32 +01:00 |
|
Kevin Gasperich
|
38a92488f6
|
Update occ_pattern.irp.f
|
2020-02-20 12:49:34 -06:00 |
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56cd9239fd
|
Merge pull request #76 from QuantumPackage/features_emsl
Features emsl
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2020-02-12 14:39:15 -06:00 |
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d923ba2752
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Merge branch 'master' into features_emsl
|
2020-02-12 14:01:42 -06:00 |
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82e68255b2
|
Removed qmcpack specific function
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2020-02-12 13:08:05 -06:00 |
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47eef124ef
|
Fixed test file
|
2020-02-05 16:49:59 +01:00 |
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5d6805f926
|
Fixing tests
|
2020-02-05 14:27:28 +01:00 |
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8af3e708ad
|
Fixing tests
|
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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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 |
|
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
|
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 |
|
Kevin Gasperich
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f65b7c0ead
|
minor name change
|
2019-12-09 12:16:48 -06:00 |
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15ab29206c
|
Fixed type conversions
|
2019-12-03 00:15:01 +01:00 |
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eb3a8a679c
|
Working on periodic
|
2019-12-02 19:25:35 +01:00 |
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46d61b4117
|
Added imaginary EZFIO arrays for one-e
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2019-12-02 18:18:30 +01:00 |
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6d064b9bf0
|
Added ao_one_e_ints_periodic
|
2019-12-02 16:20:11 +01:00 |
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2f3ce3d59a
|
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
|
2019-11-21 09:56:30 +01:00 |
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4fa043f9af
|
print
|
2019-11-20 16:47:41 +01:00 |
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b9c828b6a1
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Merge branch 'bugfix' into dev
|
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
|
Update tests
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2019-11-19 18:07:51 +01:00 |
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bca317a415
|
Optimizations
|
2019-11-19 00:07:21 +01:00 |
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08d197ebbb
|
Optimizations
|
2019-11-18 20:06:05 +01:00 |
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|
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0f8ea82d68
|
Don't recompute 1st Davidson iteration
|
2019-11-18 15:56:26 +01:00 |
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|
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328672f6be
|
Comments
|
2019-10-30 15:28:46 +01:00 |
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|
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4087f1ebbc
|
Update fci tests
|
2019-10-29 18:00:09 +01:00 |
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|
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35f7b26ec5
|
Fixed bug in get_d0
|
2019-10-29 12:15:20 +01:00 |
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|
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7237e885c3
|
Removed debbuging code
|
2019-10-29 01:26:34 +01:00 |
|
|
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b7fc1b94a6
|
Fixed bug in singles
|
2019-10-29 01:22:42 +01:00 |
|
|
|
ced612bd06
|
Shortened file names
|
2019-10-28 18:24:48 +01:00 |
|
Emmanuel Giner LCT
|
294cd677f1
|
added EZFIO.cfg and test file for casscf
|
2019-10-28 16:11:23 +01:00 |
|
Emmanuel Giner LCT
|
6fb14f05a7
|
added EZFIO.cfg
|
2019-10-28 16:08:37 +01:00 |
|
Emmanuel Giner LCT
|
b470cb6c1e
|
state average works
|
2019-10-25 17:31:09 +02:00 |
|
Emmanuel Giner LCT
|
65a5b87a43
|
put the correct weight in the 2RDM
|
2019-10-25 01:30:30 +02:00 |
|
Emmanuel Giner LCT
|
4257399ca9
|
Compatibility with EZFIO v1.6.0
|
2019-10-24 21:41:54 +02:00 |
|
Emmanuel Giner LCT
|
9ba571a910
|
removed generators bitmaks, and casscf with not continuous orbital windows is working
|
2019-10-24 19:02:42 +02:00 |
|
Emmanuel Giner LCT
|
40239f100c
|
Merge alors
|
2019-10-24 13:56:53 +02:00 |
|
Emmanuel Giner LCT
|
502e787323
|
added general svd for new mo
|
2019-10-24 13:44:40 +02:00 |
|
Emmanuel Giner
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7793832613
|
tunning the neworbs
|
2019-10-23 02:50:11 +02:00 |
|
Emmanuel Giner
|
99a3071489
|
the casscf adapts
|
2019-10-23 02:42:17 +02:00 |
|
eginer
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b7992a11a9
|
working ...
|
2019-10-23 00:11:55 +02:00 |
|
eginer
|
0b6bc9abc1
|
not much of improvements ...
|
2019-10-22 20:22:54 +02:00 |
|
