edoapra
7e2f033e9f
gitignore same as master
2017-11-19 10:41:38 -08:00
edoapra
bc6e36eaaa
log cleanup
2017-11-19 10:01:12 -08:00
NWChem: Open Source High-Performance Computational Chemistry
0624ddcbfd
Update README.md
2017-11-19 09:54:04 -08:00
NWChem: Open Source High-Performance Computational Chemistry
de791b9a85
Update README.md
2017-11-19 09:53:18 -08:00
NWChem: Open Source High-Performance Computational Chemistry
1d32e0c8ac
Create README.md
2017-11-19 09:52:37 -08:00
Edoardo Apra
62fcd1e209
yet another bug to fix. See Forum entry http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id2173/B3LYP-D3%28BJ%29_support_for_X_atoms.html . Same as r28692 in trunk
2016-10-18 17:22:15 +00:00
Edoardo Apra
25f11a566e
moved _FC and _CC path stripping before TARGET specific bit, same as r28484 for trunk
2016-08-24 21:16:11 +00:00
Edoardo Apra
207515399b
gcc6 bits for macx and macx64
2016-08-23 16:36:20 +00:00
Edoardo Apra
885a0917fd
better fix for previous fix: disable nocinit stuff for smearing
2016-07-21 00:34:35 +00:00
Edoardo Apra
89904fac64
gcc6 fix: solvation/hnd_cosmo_lib breaks at -O1 and higher. Adding -fno-tree-dominator-opt avoids the breakage
2016-07-19 02:22:14 +00:00
Edoardo Apra
3a2e02817f
gcc6 fix: common/logic4/nfu(1), when size of nfu.gt.1 generates wrong code
2016-07-19 02:21:08 +00:00
Edoardo Apra
b409fd9c6b
fon code busted the pre-existin smearing code
2016-07-08 21:48:13 +00:00
Sean Fischer
641cc6e90c
added write statement for COSMO energy
2016-02-26 17:29:42 +00:00
Edoardo Apra
e135a1b288
need C-style GA_Nodeid instead of f77 ga_nodeid_
2016-02-15 18:14:23 +00:00
Edoardo Apra
6394178708
GA_MPI_Comm_pgroup_default definition missing. ga-mpi.h added
2016-02-15 18:01:22 +00:00
Sean Fischer
af3da59450
added example trajectory
2016-02-05 21:17:00 +00:00
Sean Fischer
09533a94a5
added fix for case when trajectory is not output at every step
2016-02-05 21:16:20 +00:00
Sean Fischer
d1aba8ccd4
fixed input for reading first mode
2016-02-04 00:47:13 +00:00
Edoardo Apra
d02dd98953
zgesvd wrapper
2016-02-02 03:06:29 +00:00
Sean Fischer
bf72729c89
fixed the size of the step that was taken for finite difference, fixed variables so calculations on linear molecules now work
2016-02-01 18:48:44 +00:00
Jeff Hammond
7b4ef56234
fix quadrupole matrix element formation in TCE
...
this code has been broken since I (Jeff) wrote it many years
ago. it has now been fixed and verified using Q-Chem by the
DiStasio Group at Cornel.
Author: Junteng Jia, Cornell University <jj585@cornell.edu>
2016-01-29 06:07:10 +00:00
Jeff Hammond
35c12608e9
fix quadrupole atomic integral matrix formation
...
this code has been broken since I (Jeff) wrote it many years
ago. it has now been fixed and verified using Q-Chem by the
DiStasio Group at Cornel.
Author: Junteng Jia, Cornell University <jj585@cornell.edu>
2016-01-29 06:04:32 +00:00
Edoardo Apra
4ecb67b2b7
backing off changeset r26345 since it was breaking pleanty of geom. optimization and was NOT the correct fix for the case described in the #%% svn log
2016-01-28 21:26:35 +00:00
Edoardo Apra
f87321573e
tol_rho was not set therefore values lt 1d-99 were messing up the cube format
2016-01-22 19:41:29 +00:00
Edoardo Apra
6cd7824654
moving tol_rho checks on rho, gamma and tau inside vs98ss since being outside of vs98ss was creating uninitialized variables
2016-01-13 05:26:32 +00:00
Edoardo Apra
780367d96a
sequence causing problem with ifort+openmp ... while xlf requires it
2015-12-10 03:11:32 +00:00
Edoardo Apra
c50b85bfbd
missing abelian groups
2015-12-07 22:45:47 +00:00
Edoardo Apra
0374d17c19
return value of push_get was NEVER checked plus COSMO_YK definition from cosmo header fiel was not there
2015-12-02 02:48:08 +00:00
Edoardo Apra
05d5d6688d
temporary fix for out of dbles error: set dft:n3c_dbl
2015-11-14 02:21:01 +00:00
Edoardo Apra
efd29cfab1
trying to fix the libs problem for scalapack and comex ...
2015-11-10 19:08:32 +00:00
Edoardo Apra
6b8870b557
brought back USE_SCALAPACK env. varaible since automatic detection of scalapack bits from tools/build breaks when compilations starts fron scratch (chicken and egg ..). Automatic detection of scalapack bits from tools/build works when tools/build is present before the compilation starts
2015-11-10 00:51:07 +00:00
Edoardo Apra
71462e9456
opensuse leap install tools under install/lib64
2015-11-05 23:10:32 +00:00
Eric Bylaska
87861f79ab
removed debug printing...EJB
2015-11-03 17:00:31 +00:00
Eric Bylaska
257a0a63f1
removed call to fast localization for the time being...EJB
2015-11-03 16:59:49 +00:00
Edoardo Apra
d5d1845945
increased threshold between distributed data and mirrored data from 500 nbf to 3000 since it gives a massive speedup on tddft cases (e.g. Martjin TDDFT case). Uploaded patch as http://www.nwchem-sw.org/images/Shellfock_repl.patch.gz
2015-10-30 21:29:43 +00:00
Eric Bylaska
0352f6bfef
added input to aimd datafiles...EJB
2015-10-29 19:29:42 +00:00
Eric Bylaska
1c801b53c2
...EJB
2015-10-26 18:13:32 +00:00
Edoardo Apra
81bdf55574
typo
2015-10-23 01:48:55 +00:00
Edoardo Apra
8a62573ff8
bgq fix
2015-10-23 01:42:58 +00:00
Edoardo Apra
c3aa637fec
bgq fix
2015-10-23 01:42:31 +00:00
Edoardo Apra
155e1e3cf6
xlf fix
2015-10-23 01:11:33 +00:00
Eric Bylaska
f8464c6e36
small fixes to Metropolis code...EJB
2015-10-22 20:55:06 +00:00
Edoardo Apra
119899f104
missed one blas file
2015-10-22 05:29:56 +00:00
Edoardo Apra
5ea10cdf8a
missed one blas file
2015-10-22 05:25:47 +00:00
Edoardo Apra
e79ed961fc
missed one blas file
2015-10-22 05:23:19 +00:00
Edoardo Apra
a33ea16f6b
missed one blas file
2015-10-22 05:22:23 +00:00
Edoardo Apra
314845ac7a
missed one blas file
2015-10-22 05:21:25 +00:00
Edoardo Apra
05d8423280
missed one blas file
2015-10-22 05:09:53 +00:00
Edoardo Apra
6096a695e7
better use i8
2015-10-21 17:05:30 +00:00
Edoardo Apra
774ae94198
might want to have compatible input and output files
2015-10-20 20:48:26 +00:00
