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b97a6004d3
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Update cache for travis
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2020-08-07 19:32:36 +02:00 |
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68c9340690
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Merge pull request #114 from QuantumPackage/cleaning_dft
Cleaning dft with minor bugs corrections for md_sr_pbe
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2020-08-07 16:56:49 +02:00 |
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25663a89cd
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Fixed print_energy
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2020-07-14 15:23:53 +02:00 |
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Emmanuel Giner
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2a4497d067
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added all the angular integration grid
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2020-06-27 13:31:29 +02:00 |
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Emmanuel Giner
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28605c76b9
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added all possible angular grid points as possible choices
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2020-06-17 13:00:09 +02:00 |
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amandadumi
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dc0d668f38
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changing molden 'Atoms' label to match coordinate units
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2020-06-16 10:57:24 -04:00 |
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ebf49ce789
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Fixed bug in deterministic PT2 for buffer size
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2020-06-13 00:05:11 +02:00 |
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b4bbd01574
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Fixed determinstic PT2
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2020-06-12 23:45:23 +02:00 |
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Emmanuel Giner
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0850fa6f72
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fixed bug in g0_UEG_mu_inf, src/dft_utils_func/on_top_from_ueg.irp.f
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2020-06-08 15:17:53 +02:00 |
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Emmanuel Giner
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4244e0b27e
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removed FPE in g0_UEG_mu_inf, src/dft_utils_func/on_top_from_ueg.irp.f
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2020-06-08 14:52:23 +02:00 |
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Emmanuel Giner
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f35faaba9c
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fixed the ao effective potential in DFT
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2020-06-08 14:47:19 +02:00 |
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Emmanuel Giner
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3987b9794d
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removed a lot of floating point exceptions in DFT
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2020-06-08 12:52:08 +02:00 |
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Emmanuel Giner
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ff15a50895
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removed a floating point exception in routines_exc_sr_lda.irp.f
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2020-06-08 12:24:35 +02:00 |
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Emmanuel Giner
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408257dbfd
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removed a floating point exception in routines_exc_sr_lda.irp.f
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2020-06-08 12:00:25 +02:00 |
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Emmanuel Giner
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7648010331
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fixed another floating point exception in aos_in_r.irp.f
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2020-06-08 11:55:44 +02:00 |
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Emmanuel Giner
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47528188b5
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fixed floating point exception in AOs
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2020-06-08 11:50:41 +02:00 |
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Emmanuel Giner
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48b0952b55
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removed floating points exceptions in DFT
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2020-06-06 18:07:26 +02:00 |
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Emmanuel Giner
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125294a05a
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Merge pull request #112 from QuantumPackage/dev
Dev
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2020-06-06 17:30:40 +02:00 |
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ae01d339df
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Moved lin_dep_cutoff
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2020-06-04 18:42:44 +02:00 |
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169e19e46a
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Add state-averaged density
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2020-05-28 18:05:17 +02:00 |
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4ccb17a5dd
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Cleaned mo_get for multiple integrals
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2020-05-28 11:57:12 +02:00 |
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Emmanuel Giner
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8f70c96fac
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Merge pull request #108 from QuantumPackage/dev
Dev
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2020-05-26 16:38:49 +02:00 |
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811cdf86a6
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updated tests
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2020-05-26 11:00:35 +02:00 |
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f536aea568
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updated tests
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2020-05-26 09:52:06 +02:00 |
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bdc065a68f
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Fixing tests
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2020-05-26 02:52:10 +02:00 |
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465737c85a
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DIIS stability
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2020-05-25 23:34:51 +02:00 |
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a460863632
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DIIS stability
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2020-05-25 23:32:23 +02:00 |
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5803482a60
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Fixed NaN in SCF
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2020-05-25 23:27:38 +02:00 |
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a90b446beb
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Fixed floating-point exceptions
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2020-05-25 19:22:10 +02:00 |
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75891f14b7
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Linear dependencies cutoff
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2020-05-25 11:31:28 +02:00 |
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9c52a612dd
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Interatomic distance
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2020-05-25 09:29:57 +02:00 |
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512525508b
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Fixed division by zero in RSDFT
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2020-05-20 11:45:41 +02:00 |
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Emmanuel Giner LCT
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346ea702c4
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minor modifs on basis correction
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2020-05-19 11:46:29 +02:00 |
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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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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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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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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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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 |
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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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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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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 |
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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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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 |
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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 |
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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 |
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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 |
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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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