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eaeeee5e13
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Update ECP in MO basis also.
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2022-02-23 18:51:57 +01:00 |
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73d24e6def
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Merged pseudo
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2022-02-23 18:40:55 +01:00 |
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dcdac7dbf9
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add metadata_unsafe attribute to trex.json; write it upon first unsafe trexio_open
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2022-01-25 11:13:32 +01:00 |
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16e9a815d2
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Using iso_c_binding types in trexio_f.f90
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2022-01-19 19:13:52 +01:00 |
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d8f4e4206d
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Typo in doc
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2022-01-10 19:21:28 +01:00 |
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77dbd5fa43
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Typo in doc
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2022-01-10 10:34:27 +01:00 |
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4c6b84685c
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Document RDM
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2022-01-10 10:26:48 +01:00 |
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1aaca05b51
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Documentation: changed ordering of spherical functions
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2022-01-07 15:37:02 +01:00 |
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0837da9bbe
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Added documentation
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2021-12-16 00:11:36 +01:00 |
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61ea409c58
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Modified density matrices
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2021-12-08 12:28:37 +01:00 |
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33078eeee4
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Revert "fix error in the ECP example"
This reverts commit 9e53671252.
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2021-10-26 10:34:59 +02:00 |
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9e53671252
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fix error in the ECP example
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2021-10-25 16:59:50 +02:00 |
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60380da0df
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update the tangled block and example
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2021-10-25 13:28:18 +02:00 |
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ca81d94be6
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fix typos in the ECP
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2021-10-25 12:17:15 +02:00 |
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94d00fc697
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Merge pull request #64 from TREX-CoE/fix-ecp-structure
FIX: more flexible ECP format
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2021-10-21 19:40:50 +02:00 |
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9321213a21
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split the basis format to depend on shell_num and prim_num
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2021-10-21 15:51:21 +02:00 |
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8fa8fc0c99
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change ecp_z_core type from float to int
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2021-10-19 17:07:15 +02:00 |
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68cf38e822
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better documentation of th ECP block
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2021-10-19 15:47:13 +02:00 |
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250b29a7bd
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fix typo in the example
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2021-10-19 13:31:48 +02:00 |
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e9ca73efc0
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change array name of lmax to lmax+1 for better dimensioning
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2021-10-19 12:01:17 +02:00 |
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2e04d5e610
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update tangled part of basis for trex.json
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2021-10-19 10:09:20 +02:00 |
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31485e6f90
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nucleus_index instead of nucleus attribute in ECP
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2021-10-18 17:43:53 +02:00 |
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9b12332211
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FIX: data format in the basis group consistent with ECP
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2021-10-18 17:40:53 +02:00 |
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6ab65d2432
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add an example for GAMESS format
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2021-10-18 16:53:17 +02:00 |
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8b463dbc54
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FIX: more flexible ECP format
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2021-10-18 16:23:07 +02:00 |
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c19f9ee063
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Documentation
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2021-10-07 12:53:52 +02:00 |
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0167a53d50
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add dim type for dimensioning variables in the trex.json
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2021-09-22 10:56:25 +02:00 |
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d00fb62f83
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Fixed equation
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2021-09-15 15:05:51 +02:00 |
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212daf43be
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Fixed table
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2021-09-15 15:04:55 +02:00 |
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55595f43cd
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Fixed equation
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2021-09-15 15:03:20 +02:00 |
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6e2f5d2901
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Updated ECP documentation
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2021-09-15 14:58:02 +02:00 |
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ba45479a8a
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add package_version attribute to metadata group
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2021-07-23 15:50:31 +02:00 |
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374cb2c895
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fix links in trex.org after renaming some sections
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2021-06-25 14:15:50 +02:00 |
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09aa95575b
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fix typos
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2021-06-25 13:07:55 +02:00 |
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a328741a0c
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add headers to tables and group names
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2021-06-25 11:52:53 +02:00 |
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cba3a4e60a
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fix typos
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2021-06-18 12:30:57 +02:00 |
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bf44792d1e
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Fixed html
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2021-06-18 12:10:40 +02:00 |
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ec0db01f0c
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Documentation in dist
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2021-06-18 12:04:03 +02:00 |
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1b504d92bf
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Merge branch 'master' into index
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2021-06-10 00:32:20 +02:00 |
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fe4a4fa99b
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Working on basis set
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2021-06-09 16:56:02 +02:00 |
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77f2858548
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Add index in files
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2021-06-04 14:43:27 +02:00 |
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f6407397cf
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Typo
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2021-06-02 00:02:42 +02:00 |
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8b580fee4a
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Automake done. Need to improve tests
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2021-05-28 13:36:39 +02:00 |
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331e3d64fd
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Added prim_factor
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2021-05-25 00:01:59 +02:00 |
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1618441112
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Fixed JSON
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2021-05-24 15:45:30 +02:00 |
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c5779f17f9
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Detect error in JSON.org
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2021-05-24 15:01:04 +02:00 |
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32a44df569
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More documentation in TREX JSON
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2021-05-21 14:04:19 +02:00 |
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9ec75c2892
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Added trex.org to generate json
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2021-05-21 12:10:29 +02:00 |
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