33 Commits

This Branch

This Branch

All Branches

Author	SHA1	Message	Date
Ravindra Shinde	d6cb6538e7	failsafe mechanism added; new keywords added; beginning of the inline blocks	2021-03-04 12:14:57 +01:00
Ravindra Shinde	bfc4e951b7	molecule now has 4 different representations	2021-03-03 16:33:15 +01:00
Ravindra Shinde	61f7711ffd	determinant file read successfully	2021-03-03 15:53:47 +01:00
Ravindra Shinde	ff575f7a93	external filenames read from the files	2021-03-03 12:00:32 +01:00
Ravindra Shinde	875abede88	trial output	2021-02-25 15:45:19 +01:00
Ravindra Shinde	c4aca92a66	coords block should be updated with derived atom type	2021-02-25 15:12:35 +01:00
Ravindra Shinde	d5d2dd3c4a	some cleanup, more keywords added, input file shortened	2021-02-25 14:57:29 +01:00
Ravindra Shinde	0321cdfdfe	input files being modified	2021-02-25 12:41:14 +01:00
Ravindra Shinde	ddc5b4ac49	keywords list updated; issues with allocatable pointes to be solved	2021-02-25 11:16:21 +01:00
Ravindra Shinde	14a34e7902	elements to the periodic table added; class expanded; american british taken care of	2021-02-25 10:06:23 +01:00
Ravindra Shinde	29b4f422dd	periodic table started	2021-02-25 01:34:11 +01:00
Ravindra Shinde	344bd9b26d	keywords list updated	2021-02-24 09:47:16 +01:00
Ravindra Shinde	3d304d79a2	reading the det file block	2021-02-23 22:44:22 +01:00
Ravindra Shinde	86c224105b	commiting output files also	2021-02-23 10:43:38 +01:00
Ravindra Shinde	21d0f0459c	sample output	2021-02-19 09:49:25 +01:00
Ravindra Shinde	3c64728501	lists int and floats working within limits	2021-02-19 02:05:50 +01:00
Ravindra Shinde	44f8276ff6	%include functionality added	2021-02-19 00:33:15 +01:00
Ravindra Shinde	1f6b634d06	xyz file comment line ignored	2021-02-18 23:21:04 +01:00
Ravindra Shinde	f393df0756	minor	2021-02-18 13:38:59 -08:00
Ravindra Shinde	f7f3bc4578	blocks improvised, external file supported	2021-02-18 12:38:16 -08:00
Ravindra Shinde	6b45f93c87	external coordinate file reading successful	2021-02-18 11:27:37 +01:00
Ravindra Shinde	dafa315545	inline reading of molecule coordinates works	2021-02-18 11:01:41 +01:00
Ravindra Shinde	07e5166d14	config_fortran coordinates block pending	2021-02-12 13:50:28 +01:00
Ravindra Shinde	526cfc2162	reshuffle	2021-02-12 09:07:33 +01:00
Ravindra Shinde	15772e1855	lines commented for the time being	2021-02-12 09:03:10 +01:00
Ravindra Shinde	e7cd810448	untracked files added	2021-02-12 08:39:18 +01:00
Ravindra Shinde	f1545d3173	config fortran moved	2021-02-12 08:36:24 +01:00
Ravindra Shinde	562bacb8a5	cofig fortran edited to incorporate changes	2021-02-11 21:59:19 +01:00
Ravindra Shinde	8e4a092b2e	coordinates block read properly	2021-02-10 00:29:00 +01:00
Ravindra Shinde	bcb87047b8	libfdf parser :: integer, floats, strings and logical variables read properly	2021-02-09 22:33:39 +01:00
Ravindra Shinde	6de5df2119	test program file added	2021-02-08 09:52:08 +01:00
Ravindra Shinde	bc4a93e049	initial template files for reading the input	2021-02-08 09:39:18 +01:00
Ravindra Shinde	c3e469ff5e	Initial commit	2021-02-08 08:13:43 +01:00