Jeongnim Kim
|
3d126bd78a
|
*** empty log message ***
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@67 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-09-29 21:18:41 +00:00 |
|
Jeongnim Kim
|
5b7c731991
|
Add mpi.h in the hearder file.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@66 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-09-28 23:20:05 +00:00 |
|
qmc
|
bddccbdc7a
|
Adding global reduction for optimization.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@65 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-09-28 23:07:55 +00:00 |
|
Jeongnim Kim
|
d2907b5df9
|
*** empty log message ***
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@64 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-09-28 22:25:18 +00:00 |
|
Jeongnim Kim
|
13aed9668a
|
*** empty log message ***
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@63 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-09-28 21:58:22 +00:00 |
|
qmc
|
d824f188b9
|
*** empty log message ***
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@62 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-09-28 21:21:05 +00:00 |
|
qmc
|
6bd19e183e
|
added function getHamiltonian, documentation
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@61 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-09-28 21:16:12 +00:00 |
|
qmc
|
7f8c830bc3
|
changed spelling error
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@60 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-09-28 21:08:45 +00:00 |
|
qmc
|
c58be203ec
|
changes in reading and writing to HDF5, now include localenergy
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@59 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-09-28 21:06:39 +00:00 |
|
Jeongnim Kim
|
9951932ca3
|
*** empty log message ***
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@58 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-09-28 17:05:02 +00:00 |
|
Jeongnim Kim
|
8953f97aaa
|
Separate fields for localenergy and psisq.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@57 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-09-28 16:53:15 +00:00 |
|
Jeongnim Kim
|
dccda2a940
|
mcwalkerset has an attribute node to match a configuration with a mpi node.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@56 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-09-23 16:04:47 +00:00 |
|
Jeongnim Kim
|
da9822d322
|
*** empty log message ***
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@55 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-09-22 22:46:56 +00:00 |
|
Jeongnim Kim
|
d7287bfc13
|
Mssing Controller initialization and finalization are added.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@54 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-09-22 22:46:41 +00:00 |
|
Jeongnim Kim
|
159e56a46b
|
*** empty log message ***
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@53 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-09-22 16:06:38 +00:00 |
|
Jeongnim Kim
|
0651ff49a5
|
autoconf/automake functions.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@52 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-09-22 16:06:09 +00:00 |
|
Jeongnim Kim
|
7d31a87a7f
|
*** empty log message ***
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@51 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-09-20 20:47:17 +00:00 |
|
qmc
|
3ac9295ef5
|
fixed spelling
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@50 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-09-20 17:50:28 +00:00 |
|
qmc
|
cb9f0dbbd9
|
changed function ke to k2
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@49 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-09-20 17:48:09 +00:00 |
|
qmc
|
ef0c909996
|
changed function ke(int i) to k2(int i)
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@48 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-09-20 17:47:11 +00:00 |
|
qmc
|
8dec7c4b09
|
update documentation
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@47 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-09-20 17:46:43 +00:00 |
|
qmc
|
e81bd0161a
|
updated output
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@46 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-09-20 17:39:54 +00:00 |
|
qmc
|
cd7655c46e
|
changed implementation of put function
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@45 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-09-20 17:39:14 +00:00 |
|
qmc
|
bb710f0fb9
|
updated documentation
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@44 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-09-15 23:05:20 +00:00 |
|
qmc
|
8b61275799
|
updated documentation
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@43 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-09-15 06:22:19 +00:00 |
|
qmc
|
b5e5535b37
|
*** empty log message ***
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@42 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-09-15 06:21:41 +00:00 |
|
qmc
|
b17d4cdf3b
|
eliminated blitz, now use a vector to represent cg coefficients
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@41 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-09-15 06:00:58 +00:00 |
|
Jeongnim Kim
|
b8531ec878
|
*** empty log message ***
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@40 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-09-14 19:57:14 +00:00 |
|
Jeongnim Kim
|
5ddee6bdcc
|
Simplified cmake file for AtomicHF.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@39 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-09-14 19:27:12 +00:00 |
|
Jeongnim Kim
|
e2ab2a0f5e
|
*** empty log message ***
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@38 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-09-14 18:39:25 +00:00 |
|
Jeongnim Kim
|
b2f2c88ac0
|
Make HDF5 optional.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@37 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-09-14 18:27:50 +00:00 |
|
Jeongnim Kim
|
514b48a4a9
|
Changes: potential -> hamiltonian
rest_type -> condition
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@36 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-09-14 18:03:53 +00:00 |
|
qmc
|
d987ffed44
|
changed formatting for "orb.dat" file
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@35 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-09-13 18:22:06 +00:00 |
|
qmc
|
4d5e1471ee
|
*** empty log message ***
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@34 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-09-13 18:21:42 +00:00 |
|
qmc
|
46150cbcf8
|
fixed formatting for output
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@33 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-09-13 18:13:21 +00:00 |
|
qmc
|
1c0381c967
|
*** empty log message ***
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@32 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-09-13 16:55:07 +00:00 |
|
Jeongnim Kim
|
411d822019
|
Addition for intel compilers and blitz.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@31 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-09-10 21:11:16 +00:00 |
|
qmc
|
519c76162a
|
added output messages
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@30 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-09-03 23:01:52 +00:00 |
|
qmc
|
923edf71bb
|
updated documentation
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@29 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-09-03 22:58:58 +00:00 |
|
qmc
|
f7c92c16aa
|
added new core polarization
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@28 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-09-03 22:57:06 +00:00 |
|
qmc
|
9e54f5bf6f
|
changed output file name for orbitals
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@27 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-09-03 17:31:28 +00:00 |
|
qmc
|
9acfe04acb
|
fixed bug where the wavefunction wasn't reset after every HF run
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@26 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-09-02 21:03:31 +00:00 |
|
qmc
|
7a119e58a3
|
*** empty log message ***
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@25 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-09-02 21:00:40 +00:00 |
|
qmc
|
f3370c7b9e
|
*** empty log message ***
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@24 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-09-02 19:57:34 +00:00 |
|
qmc
|
b0d6e0c596
|
now return values of SCF potentials
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@23 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-09-02 19:57:11 +00:00 |
|
qmc
|
378efe9a45
|
added getStorage
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@22 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-09-02 19:56:40 +00:00 |
|
qmc
|
1443d99bd7
|
added storage container for accessing matrix elements <ij|V|ij> and <ij|V|ji>
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@21 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-09-02 19:56:11 +00:00 |
|
qmc
|
f83f2f8837
|
changed reset()
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@20 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-09-02 18:52:39 +00:00 |
|
qmc
|
49ccb646d2
|
removed NumOrb
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@19 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-09-02 18:52:11 +00:00 |
|
qmc
|
6865c9b840
|
*** empty log message ***
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@18 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-08-30 18:57:55 +00:00 |