86 Commits

Author	SHA1	Message	Date
q-posev	60380da0df	update the tangled block and example	2021-10-25 13:28:18 +02:00
q-posev	ca81d94be6	fix typos in the ECP	2021-10-25 12:17:15 +02:00
Anthony Scemama	94d00fc697	Merge pull request #64 from TREX-CoE/fix-ecp-structure ... FIX: more flexible ECP format	2021-10-21 19:40:50 +02:00
q-posev	9321213a21	split the basis format to depend on shell_num and prim_num	2021-10-21 15:51:21 +02:00
q-posev	8fa8fc0c99	change ecp_z_core type from float to int	2021-10-19 17:07:15 +02:00
q-posev	68cf38e822	better documentation of th ECP block	2021-10-19 15:47:13 +02:00
q-posev	250b29a7bd	fix typo in the example	2021-10-19 13:31:48 +02:00
q-posev	e9ca73efc0	change array name of lmax to lmax+1 for better dimensioning	2021-10-19 12:01:17 +02:00
q-posev	2e04d5e610	update tangled part of basis for trex.json	2021-10-19 10:09:20 +02:00
q-posev	31485e6f90	nucleus_index instead of nucleus attribute in ECP	2021-10-18 17:43:53 +02:00
q-posev	9b12332211	FIX: data format in the basis group consistent with ECP	2021-10-18 17:40:53 +02:00
q-posev	6ab65d2432	add an example for GAMESS format	2021-10-18 16:53:17 +02:00
q-posev	8b463dbc54	FIX: more flexible ECP format	2021-10-18 16:23:07 +02:00
Anthony Scemama	c19f9ee063	Documentation	2021-10-07 12:53:52 +02:00
q-posev	0167a53d50	add dim type for dimensioning variables in the trex.json	2021-09-22 10:56:25 +02:00
Anthony Scemama	d00fb62f83	Fixed equation	2021-09-15 15:05:51 +02:00
Anthony Scemama	212daf43be	Fixed table	2021-09-15 15:04:55 +02:00
Anthony Scemama	55595f43cd	Fixed equation	2021-09-15 15:03:20 +02:00
Anthony Scemama	6e2f5d2901	Updated ECP documentation	2021-09-15 14:58:02 +02:00
q-posev	ba45479a8a	add package_version attribute to metadata group	2021-07-23 15:50:31 +02:00
q-posev	374cb2c895	fix links in trex.org after renaming some sections	2021-06-25 14:15:50 +02:00
q-posev	09aa95575b	fix typos	2021-06-25 13:07:55 +02:00
q-posev	a328741a0c	add headers to tables and group names	2021-06-25 11:52:53 +02:00
q-posev	cba3a4e60a	fix typos	2021-06-18 12:30:57 +02:00
Anthony Scemama	bf44792d1e	Fixed html	2021-06-18 12:10:40 +02:00
Anthony Scemama	ec0db01f0c	Documentation in dist	2021-06-18 12:04:03 +02:00
Anthony Scemama	1b504d92bf	Merge branch 'master' into index	2021-06-10 00:32:20 +02:00
Anthony Scemama	fe4a4fa99b	Working on basis set	2021-06-09 16:56:02 +02:00
Anthony Scemama	77f2858548	Add index in files	2021-06-04 14:43:27 +02:00
Anthony Scemama	f6407397cf	Typo	2021-06-02 00:02:42 +02:00
Anthony Scemama	8b580fee4a	Automake done. Need to improve tests	2021-05-28 13:36:39 +02:00
Anthony Scemama	331e3d64fd	Added prim_factor	2021-05-25 00:01:59 +02:00
Anthony Scemama	1618441112	Fixed JSON	2021-05-24 15:45:30 +02:00
Anthony Scemama	c5779f17f9	Detect error in JSON.org	2021-05-24 15:01:04 +02:00
Anthony Scemama	32a44df569	More documentation in TREX JSON	2021-05-21 14:04:19 +02:00
Anthony Scemama	9ec75c2892	Added trex.org to generate json	2021-05-21 12:10:29 +02:00