876c4fb70d
nexus: revert support for poor qmcpack input design choices
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6546 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-08-10 14:29:42 +00:00
d6d0e87035
Added Chiesa, Delaney
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6545 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-08-09 15:53:57 +00:00
7573f152e7
Added names
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6544 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-08-06 15:42:19 +00:00
8f34020039
Tidying
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6543 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-08-06 15:36:39 +00:00
a049691ec5
Quickstart text
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6541 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-08-05 19:53:26 +00:00
ce9cdc54d0
DMC section of manual, first draft
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6540 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-08-05 09:03:35 +00:00
da31f63872
DMC trace for quickstart section
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6539 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-08-04 21:07:31 +00:00
a4f534cd35
Manual first draft - running GPU code
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6538 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-08-04 01:29:15 +00:00
0fb465a718
manual: cleanup hamiltonian section
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6537 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-08-03 21:00:33 +00:00
1b5e6cad07
Add BFD references
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6536 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-07-31 22:14:43 +00:00
7a8b3a4aa4
Particleset section
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6535 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-07-31 21:58:19 +00:00
8829a24144
Obtaining pseudopotentials directions
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6534 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-07-31 21:57:50 +00:00
fdc09d9349
Added tests for splines and LiH solid at 3 different k-points/twists
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Added test for failure with complex twist but use of real build
Added test for complex build specific test with complex twist
Gaussian basis tests only run for real build
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6533 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-07-31 20:52:01 +00:00
de86b8769a
nexus: revised user manual
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6532 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-07-31 13:52:07 +00:00
4954dc350c
nexus: fix mangling of numerics file
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6530 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-07-29 17:45:43 +00:00
6060f56705
nexus: descriptive headers for all files
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6529 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-07-29 17:41:20 +00:00
8a3426f45c
nexus: considering CRYSTAL interface
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6528 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-07-29 16:09:41 +00:00
fb68e4299a
nexus: all known attrs/elements for qmcpack input
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6527 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-07-29 16:08:07 +00:00
a40b240370
nexus: GAUSSIAN/GAMESS/CRYSTAL basis set conversion
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6526 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-07-28 17:35:35 +00:00
986ab4e171
nexus: small tiling fix
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6525 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-07-28 17:34:39 +00:00
734b8ce09f
g(r) documentation
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6524 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-07-27 22:07:27 +00:00
a046146f37
JTK: fix read of old poscar files
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6523 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-07-27 18:49:30 +00:00
860b298046
fix copy paste from pdf, add density/spindensity
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for copy/paste fixes, see lstset in the preamble of qmcpack_manual.tex
xml can now be copied from pdf without additional/modified characters
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6521 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-07-24 14:02:05 +00:00
09c2c8edc6
gamess update
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6520 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-07-22 18:32:40 +00:00
fe8ed7ee7d
Tweaks/bugfixes around TEST_MAX_PROCS
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6517 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-07-21 19:20:36 +00:00
8db82f6282
Typo
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6516 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-07-20 23:45:48 +00:00
23bda0fd40
Testing. Yes we can.
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Gaussian all electron and pseudopotential tests vs Hartree-Fock numerical results
Tests are setup and described in src/QMCApp/test/CMakeLists.txt
+Jaron's comparison tool check_scalars.py
Only tested on Linux/Mac. Will need tidying, shorter macros.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6515 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-07-20 23:43:19 +00:00
5e2464bb9d
manual update: hamiltonian
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6514 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-07-20 21:04:17 +00:00
5b2a6585de
add the documentation for qmc factory and vmc method.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6512 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-07-18 07:48:04 +00:00
cf9b9c66e3
Typo fix
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6510 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-07-14 19:38:37 +00:00
295c372e0a
input files for generating the LiH trial wavefunction
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6507 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-07-09 21:47:42 +00:00
d4e8ca7476
update pwscf spin handling
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6506 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-07-09 14:06:41 +00:00
4abc5172c8
update OIC5 toolchain file
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6505 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-07-08 15:33:30 +00:00
b8e4cffbaa
Added build toolchain for the NVIDIA PSG cluster.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6504 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-07-06 18:07:08 +00:00
e0eae4f082
fix: Had not updated name of patch file
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6491 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-06-24 23:15:08 +00:00
ce00b08411
pw2qmcpack for QE 5.2.0
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Note: FFT interfaces were updated. Only tested at gamma. Unfolding not tested.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6490 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-06-24 23:10:18 +00:00
0ba7445f34
Revert changes to main branch.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6486 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-06-17 22:52:08 +00:00
095b3b5589
Alternate interface-friendly definitions
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6485 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-06-17 21:45:37 +00:00
0566669c71
Migrated Einspline initialization to interface..
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6484 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-06-17 21:41:18 +00:00
a73efb9073
Typo fix
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6483 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-06-16 14:59:04 +00:00
10e650638a
Write Tile Matrix to app_log instead of standard error
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6482 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-06-03 20:32:15 +00:00
50df84427f
eliminate block time print from vmc, remove bare MPI_Wtime() calls
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6481 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-06-02 20:40:35 +00:00
12ab35c767
placeins package, hamiltonian update
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6480 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-06-02 20:28:57 +00:00
c482124549
Do not print trace setup & status information when not tracing
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When tracing, only master thread prints
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6479 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-05-29 23:09:22 +00:00
caa2160da1
Simple example of molecular H2O
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6478 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-05-29 22:42:22 +00:00
3d9f332399
Simple example primitive cell of LiH
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6477 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-05-29 22:21:25 +00:00
fc69f0253a
generic element update
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6476 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-05-29 18:00:37 +00:00
e1f4c59c22
Added section labels
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6475 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-05-29 17:20:11 +00:00
03c278aa13
include tabularx, possible generic xml element, first hamiltonian xml
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6474 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-05-29 16:33:16 +00:00
15b215c818
Layout for examples
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6473 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-05-29 16:25:51 +00:00
Jaron Krogel