Kevin Gasperich
e028e0dd11
resolved merge conflicts
2020-09-01 11:43:27 -05:00
Kevin Gasperich
233f9d8f28
remove shift by S_z2_Sz (now included in diag_S_mat_elem)
2020-08-21 12:42:08 -05:00
Kevin Gasperich
ff9760b136
fixed wrong type
2020-07-29 14:12:38 -05:00
Kevin Gasperich
660db8abfd
real davidson guess for complex
2020-07-10 14:08:30 -05:00
Kevin Gasperich
4349e13c93
minor change in handling of calls to diagonalize_ci
2020-07-10 14:06:39 -05:00
Kevin Gasperich
464a6d70c4
resolved dev kpts merge
2020-06-16 10:38:27 -05:00
Kevin Gasperich
134de074f3
fixed types
2020-05-26 15:33:42 -05:00
Kevin Gasperich
4618e48d3a
add random imaginary part for complex davidson guess
2020-05-13 10:57:09 -05:00
Kevin Gasperich
655af00b9c
fixed problem in davidson
...
previously got errors when compiling with -O2 and avx
seems to be fixed after removing check for dressing state
2020-05-13 10:52:57 -05:00
Kevin Gasperich
6c64747bcb
fixed attributes
2020-05-07 17:30:53 -05:00
Kevin Gasperich
95294eaf14
minor fixes in davidson
2020-05-07 17:29:16 -05:00
Kevin Gasperich
e2802ea5b9
separate allocation calls for debugging
2020-05-07 17:25:08 -05:00
b1673f66a8
istep in davidson_parallel
2020-04-21 01:03:57 +02:00
Kevin Gasperich
12e9c88d71
fixed array size
2020-04-16 09:06:29 -05:00
Kevin Gasperich
b2a928f022
fixed complex dist davidson (zmq)
2020-04-03 10:23:35 -05:00
Emmanuel Giner LCT
a659174451
cleaned some dirty non ascii character
2020-03-31 18:40:20 +02:00
Kevin Gasperich
2845b1c8ea
fixed mpi double include
2020-03-26 16:46:52 -05:00
Kevin Gasperich
e638a640f0
problem with 1rdm kpts
2020-03-24 16:43:04 -05:00
1a1d73cd6c
Message for S2 eigenvalues
2020-03-17 16:14:55 +01:00
Kevin Gasperich
072067c4fa
fixed bug?
2020-03-16 11:16:41 -05:00
Kevin Gasperich
c5726abb13
wrong types
2020-03-06 11:09:29 -06:00
Kevin Gasperich
7145a7d916
fixed wrong types
2020-03-06 09:00:30 -06:00
Kevin Gasperich
8bfac5669a
fixed complex kind
2020-03-06 08:46:10 -06:00
Kevin Gasperich
bb8d52fc69
cleanup
2020-03-05 15:57:40 -06:00
Kevin Gasperich
046c71feca
complex davidson
2020-03-05 14:26:15 -06:00
Kevin Gasperich
d6fb0f63fe
complex cleanup
2020-03-04 18:20:03 -06:00
Kevin Gasperich
17b9b423a9
working on complex cipsi
2020-02-27 18:46:22 -06:00
Kevin Gasperich
47d27186dc
minor changes in complex davidson
2020-02-26 13:35:51 -06:00
Kevin Gasperich
6b3593bf74
complex diagonalize_ci
2020-02-26 13:14:25 -06:00
Kevin Gasperich
9ea4377f07
working on complex davidson
2020-02-25 17:52:34 -06:00
Kevin Gasperich
f869d347b8
working on complex davidson
2020-02-25 13:09:15 -06:00
cc5543d5bf
Dynamic Davidson threshold
2019-11-26 10:22:07 +01:00
bca317a415
Optimizations
2019-11-19 00:07:21 +01:00
08d197ebbb
Optimizations
2019-11-18 20:06:05 +01:00
0f8ea82d68
Don't recompute 1st Davidson iteration
2019-11-18 15:56:26 +01:00
Emmanuel Giner
919662ee0b
beginning to rewrite two_rdm
2019-07-04 16:16:57 +02:00
b71579ab43
Moved print_e_components
2019-06-05 16:17:53 +02:00
89843eaf0b
Error msg
2019-05-27 12:08:50 +02:00
8709ea8202
Fixed triplet
2019-03-20 13:39:04 +01:00
Anthony Scemama
49e9488f62
Develop ( #10 )
...
* fixed laplacian of aos
* corrected the laplacians of aos
* added dft_one_e
* added new feature for new dft functionals
* changed the configure to add new functionals
* changed the configure
* added dft_one_e/README.rst
* added README.rst in new_functionals
* added source/programmers_guide/new_ks.rst
* Thesis Yann
* Added gmp installation in configure
* improved qp_e_conv_fci
* Doc
* Typos
* Added variance_max
* Fixed completion in qp_create
* modif TODO
* fixed DFT potential for n_states gt 1
* improved pot pbe
* trying to improve sr PBE
* fixed potential pbe
* fixed the vxc smashed for pbe sr and normal
* Comments in selection
* bug fixed by peter
* Fixed bug with zero beta electrons
* Update README.rst
* Update e_xc_new_func.irp.f
* Update links.rst
* Update quickstart.rst
* Update quickstart.rst
* updated cipsi
* Fixed energies of non-expected s2 (#9 )
* Moved diag_algorithm in Davdison
2019-02-22 19:19:58 +01:00
9babb038dc
Fixed davidson ZMQ termination
2019-02-05 18:44:03 +01:00
e7267463c8
Fixed u0Hu0
2019-02-05 12:02:50 +01:00
60255980e9
Mono -> Single
2019-02-04 23:51:09 +01:00
acab743773
Distributed only when Ndet > 100 000
2019-02-04 18:21:21 +01:00
dd14a4f50d
Better handling of pt2 tasks
2019-02-03 17:30:28 +01:00
8bd05b2c3f
Asynchronous ZMQ
2019-01-31 17:23:47 +01:00
f4bff28cd1
Warnings in documentation
2019-01-29 17:09:08 +01:00
7fc9d2540f
Fixing travis
2019-01-28 22:01:50 +01:00
c35594edd3
Fixing Davidson
2019-01-28 13:00:59 +01:00
89d3f6312d
Fixing Davidson
2019-01-27 22:43:44 +01:00
