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d4bebb07bc
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Tuned selection
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2020-05-15 15:57:34 +02:00 |
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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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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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c614cb3922
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Fixed conversion
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2020-05-15 15:12:39 +02:00 |
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ceeef553b1
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Increased size of strings
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2020-05-15 14:53:55 +02:00 |
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f07c2fad45
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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
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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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Kevin Gasperich
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5f8ed5cadb
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fixed incorrect index
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2020-05-14 14:22:34 -05:00 |
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Kevin Gasperich
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eb5cb4a322
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Update EZFIO.cfg
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2020-05-14 13:15:33 -05:00 |
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Kevin Gasperich
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4618e48d3a
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add random imaginary part for complex davidson guess
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2020-05-13 10:57:09 -05:00 |
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Kevin Gasperich
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655af00b9c
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fixed problem in davidson
previously got errors when compiling with -O2 and avx
seems to be fixed after removing check for dressing state
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2020-05-13 10:52:57 -05:00 |
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eb91084ee9
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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 |
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Kevin Gasperich
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11ad53d1b0
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put complex mo coef back into converter
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2020-05-11 15:59:27 -05:00 |
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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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602e9e6fe7
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Working on normf
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2020-05-11 11:17:03 +02:00 |
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Kevin Gasperich
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d58bf16961
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twist units in nexus script
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2020-05-08 16:49:04 -05:00 |
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Kevin Gasperich
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6c64747bcb
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fixed attributes
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2020-05-07 17:30:53 -05:00 |
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Kevin Gasperich
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95294eaf14
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minor fixes in davidson
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2020-05-07 17:29:16 -05:00 |
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Kevin Gasperich
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c120ccf523
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more error checking
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2020-05-07 17:27:32 -05:00 |
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Kevin Gasperich
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e2802ea5b9
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separate allocation calls for debugging
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2020-05-07 17:25:08 -05:00 |
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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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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 |
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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 |
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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 |
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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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Kevin Gasperich
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4e199be01a
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minor converter cleanup
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2020-04-27 14:44:38 -05:00 |
|
Kevin Gasperich
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3baf71974d
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separate d1 kpts
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2020-04-27 14:32:40 -05:00 |
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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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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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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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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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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 |
|
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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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 |
|
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 |
|
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 |
|
Kevin Gasperich
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338f9ca2f8
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updated nexus converter
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2020-04-01 19:45:39 -05:00 |
|
Kevin Gasperich
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5fee067556
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escape newline in nexus script
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2020-03-31 14:38:23 -05:00 |
|
Kevin Gasperich
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ee40465648
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kpt loop range in nexus script
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2020-03-31 14:32:26 -05:00 |
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Kevin Gasperich
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1efe61efd0
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nexus script to generate pyscf input with twists
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2020-03-31 14:24:32 -05:00 |
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Kevin Gasperich
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1277f78d72
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updated converter
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2020-03-31 14:20:20 -05:00 |
|
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 |
|
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 |
|
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 |
|
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 |
|
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 |
|
Kevin Gasperich
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4a31254d6b
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fixed AO/MO mistake in bitmask
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2020-03-27 11:29:24 -05:00 |
|
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 |
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Kevin Gasperich
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f17b36c3e4
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Merge branch 'features_kpts' of github:QuantumPackage/qp2 into features_kpts
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2020-03-26 16:48:56 -05:00 |
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Kevin Gasperich
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2845b1c8ea
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fixed mpi double include
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2020-03-26 16:46:52 -05:00 |
|
Kevin Gasperich
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9ddd8f5e7d
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explicit types
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2020-03-26 15:36:15 -05:00 |
|
Kevin Gasperich
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437846e4d2
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printing
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2020-03-26 11:46:32 -05:00 |
|
Kevin Gasperich
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9fa523fe66
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fixed kpts cipsi
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2020-03-26 11:30:15 -05:00 |
|
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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Kevin Gasperich
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e638a640f0
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problem with 1rdm kpts
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2020-03-24 16:43:04 -05:00 |
|
