14 Commits

Author	SHA1	Message	Date
Pierre-Francois Loos	eb82dd2d67	fix homo and lumo	2020-09-15 11:18:24 +02:00
Clotilde Marut	65ca5214b6	occnum	2020-09-11 11:55:04 +02:00
Clotilde Marut	dbb560f77a	fixed the allocate problem for occnum	2020-08-04 12:30:52 +02:00
Clotilde Marut	a4870ed165	added choice of exchange coefficient and choice of N-centered in the input file	2020-08-02 13:09:30 +02:00
Clotilde Marut	e068aab977	added occupation numbers of orbitals no and no+1 in input and N-centered weights in read_options	2020-08-01 11:45:17 +02:00
Pierre-Francois Loos	b70c4e1f7a	more structure in the code	2020-07-06 20:57:27 +02:00
Pierre-Francois Loos	2c2f02d701	clean up	2020-07-06 15:42:21 +02:00
Clotilde Marut	372ccd2e4e	still looking for some bug	2020-07-05 19:04:08 +02:00
Pierre-Francois Loos	f3e7222e49	looking for a bug	2020-07-04 14:32:06 +02:00
Clotilde Marut	e8d4938fe5	more modifications in the final print for eDFT_UKS	2020-07-02 22:15:29 +02:00
Clotilde Marut	09d3b39e63	modifications for the parameters of the weight-dependent functionnals	2020-07-02 18:49:42 +02:00
Clotilde Marut	c081a2664a	starting modifying code for parameters of CC functional	2020-07-02 15:40:30 +02:00
Clotilde Marut	1753f4190d	clean up unrestricted	2020-07-02 14:27:38 +02:00
Pierre-Francois Loos	04d1d790f8	starting working on fundamental gap with cloclo	2020-06-23 15:59:19 +02:00