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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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Kevin Gasperich
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ff9760b136
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fixed wrong type
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2020-07-29 14:12:38 -05:00 |
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Kevin Gasperich
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a982101a7f
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fixed (unused?) complex lowdin coef
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2020-07-29 14:10:05 -05:00 |
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Kevin Gasperich
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6512d3827f
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e_scf printing now works for kpts
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2020-07-29 14:04:16 -05:00 |
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Kevin Gasperich
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239c581073
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pyscf converter for molecules
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2020-07-29 11:38:55 -05:00 |
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Kevin Gasperich
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3806554438
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d/f/g/h mo coef correct in pyscf converter for molecules
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2020-07-27 15:21:30 -05:00 |
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Kevin Gasperich
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50bc4b94fc
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fixed bug in hij from fock for singles
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2020-07-14 18:00:14 -05:00 |
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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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Kevin Gasperich
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4d9299ad7c
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testing for real kpts; not clean
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2020-07-13 18:24:37 -05:00 |
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Kevin Gasperich
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75dbda613a
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cleaner k-point orbital indexing
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2020-07-13 10:52:09 -05:00 |
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Kevin Gasperich
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660db8abfd
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real davidson guess for complex
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2020-07-10 14:08:30 -05:00 |
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Kevin Gasperich
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c8f7f7b037
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complex print_hamiltonian
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2020-07-10 14:07:53 -05:00 |
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Kevin Gasperich
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46fcc0116f
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complex diagonalize_h
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2020-07-10 14:07:30 -05:00 |
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Kevin Gasperich
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4349e13c93
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minor change in handling of calls to diagonalize_ci
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2020-07-10 14:06:39 -05:00 |
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Kevin Gasperich
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14c6eaeb74
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fix kpt range and remove printing in cisd
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2020-07-06 16:10:44 -05:00 |
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Kevin Gasperich
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2e2c403b16
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starting cisd complex
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2020-07-02 15:02:22 -05:00 |
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Kevin Gasperich
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9e0e696e69
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cis kpts fix
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2020-07-02 12:12:29 -05:00 |
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Kevin Gasperich
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f71086571b
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CIS kpts
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2020-07-02 10:48:20 -05:00 |
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Kevin Gasperich
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5d0a54d30b
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separate CIS for kpts
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2020-07-02 10:46:52 -05:00 |
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Kevin Gasperich
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d2dc64c422
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complex cis and cisd
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2020-07-01 13:20:35 -05:00 |
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Kevin Gasperich
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10bcd38c45
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complex print_energy
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2020-07-01 13:07:09 -05:00 |
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Kevin Gasperich
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6a4659bc10
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placeholder to prevent warning about out values not assigned
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2020-07-01 13:06:24 -05:00 |
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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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Kevin Gasperich
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9242555008
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conditional in selection for mo_num_per_kpt
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2020-06-23 16:44:20 -05:00 |
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Kevin Gasperich
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008fc4be2b
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fixed byte vs str handling in converter
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2020-06-23 13:09:26 -05:00 |
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Kevin Gasperich
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1b298d083d
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added lin_dep_cutoff in complex calls
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2020-06-23 11:11:36 -05:00 |
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Kevin Gasperich
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83ecf1ee2e
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modifications for kpts
{ao,mo}_num_per_kpt were being set as floats in python
now imported explicitly as ints
no default (could maybe fix with // ?)
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2020-06-22 10:51:33 -05:00 |
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Kevin Gasperich
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7ae3ab4379
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cleaning after dev merge
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2020-06-17 13:16:00 -05:00 |
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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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Kevin Gasperich
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464a6d70c4
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resolved dev kpts merge
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2020-06-16 10:38:27 -05:00 |
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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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Kevin Gasperich
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d3286b7e49
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remove green from base (untested)
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2020-06-11 13:45:24 -05:00 |
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Kevin Gasperich
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335386fa78
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fixed integral transformation; added complex fcidump; fixed kpts bitmasks
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2020-06-11 13:32:24 -05:00 |
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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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Kevin Gasperich
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fee0ae8680
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better mo transformation
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2020-06-04 10:36:55 -05:00 |
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Kevin Gasperich
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1c14b837c2
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int type
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2020-06-04 10:36:55 -05:00 |
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Kevin Gasperich
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fc8abcbf0a
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minor fix
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2020-06-04 10:36:55 -05:00 |
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Kevin Gasperich
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227c139895
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smaller three to four index transformation
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2020-06-04 10:36:55 -05:00 |
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Kevin Gasperich
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0fd6eb3897
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updated green for qp2
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2020-06-03 16:13:16 -05:00 |
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Kevin Gasperich
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25d0cbaa75
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complex to double in ezfio
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2020-06-02 11:59:14 -05:00 |
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Kevin Gasperich
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1daadf2dcf
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added gf module; initial commit
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2020-06-02 11:55:33 -05:00 |
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Kevin Gasperich
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bc044948b3
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Merge pull request #106 from QuantumPackage/kgasperich-patch-1
add default kpt_num
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2020-05-29 10:19:45 -05:00 |
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Kevin Gasperich
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20eb52b2b0
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cleanup and add FREE mo_integrals_map_2
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2020-05-28 17:57:34 -05:00 |
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Kevin Gasperich
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1ecf741b17
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always deinit mo map 2
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2020-05-28 14:44:27 -05:00 |
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Kevin Gasperich
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9043ec7eae
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add ocaml interface to nuclei/kpt_num
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2020-05-28 11:37:13 -05:00 |
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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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Kevin Gasperich
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134de074f3
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fixed types
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2020-05-26 15:33:42 -05:00 |
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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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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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