Kevin Gasperich
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263041384e
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Merge pull request #121 from kgasperich/dev-real-kpts
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2020-07-29 12:27:23 -05:00 |
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Kevin Gasperich
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afdc1a9205
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added cleaner pyscf h5 converter
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2020-07-29 12:14:14 -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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418c30c2ec
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Merge pull request #120 from kgasperich/dev-real-kpts
Merge dev real kpts
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2020-07-14 19:23:01 -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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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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45b65508d1
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Merge pull request #118 from kgasperich/dev-kpts
merge dev
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2020-07-07 15:26:21 -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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Kevin Gasperich
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cffb5cd7f6
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set default nuclei/is_complex in converter
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2020-06-24 16:00:37 -05:00 |
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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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Kevin Gasperich
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7b62b1be2e
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Merge pull request #8 from kgasperich/dev
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2020-06-16 10:40:17 -05:00 |
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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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Kevin Gasperich
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97b20c71c9
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Merge pull request #6 from QuantumPackage/dev
Dev
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2020-06-15 14:58:38 -05:00 |
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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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c94ec826cc
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fixed transformation (#116)
smaller three to four index transformation
* minor fix
* fixed integral transformation; added complex fcidump; fixed kpts bitmasks
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2020-06-11 13:48:55 -05:00 |
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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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35773160b0
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Merge pull request #4 from kgasperich/features_green
fixed transformation
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2020-06-11 13:42:50 -05:00 |
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Kevin Gasperich
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0899ab1bc6
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Merge branch 'features_kpts' into features_green
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2020-06-11 13:37:31 -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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652486336e
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Added ZaPa-NR basis sets
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2020-06-05 17:04:01 +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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ca02099f86
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Merge pull request #111 from kgasperich/features_kpts
Features kpts
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2020-06-02 18:18:35 -05:00 |
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Kevin Gasperich
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0524741d09
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better mo transformation
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2020-06-02 18:17:15 -05:00 |
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Kevin Gasperich
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095d5cf252
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int type
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2020-06-02 18:16:36 -05:00 |
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Kevin Gasperich
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9beef1669e
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minor fix
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2020-06-02 16:10:16 -05:00 |
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Kevin Gasperich
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611f7d602d
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smaller three to four index transformation
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2020-06-02 13:36:00 -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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