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Garniron merge #250

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107c472
Merge pull request #21 from scemama/master
garniron Dec 6, 2017
7d0af98
mrcc_zmq updated for recent changes
garniron Dec 11, 2017
ff8bc16
dress_zmq with null dressing
garniron Dec 15, 2017
863782a
fixed merge
garniron Jan 9, 2018
82d37fa
Merge branch 'master' of https://github.com/scemama/quantum_package i…
garniron Jan 9, 2018
5166768
merged stash
garniron Jan 9, 2018
80005aa
fixed file conflict
garniron Jan 9, 2018
5d0dbb3
Memo
scemama Jan 11, 2018
0451090
bug with zmq_state
garniron Jan 13, 2018
02161df
Fixes #223
scemama Jan 13, 2018
35708de
Upgrade to OCaml 4.06 and Core 0.10
scemama Jan 22, 2018
d305f14
Fixes #223 (#226) (#61)
scemama Jan 22, 2018
cee0b40
Fixed qp_edit
scemama Jan 22, 2018
f8924a8
reduced write on checkpoints
garniron Feb 2, 2018
eeaad3a
Merge branch 'master' of github.com:scemama/quantum_package
scemama Feb 5, 2018
5f6349e
Generalized Davdison for dressed methods
scemama Feb 8, 2018
e44c040
Fixed travis
scemama Feb 8, 2018
8e68923
Forgot files
scemama Feb 8, 2018
08c2a46
Fix travis
scemama Feb 8, 2018
ff1ef59
merged with scemama
garniron Feb 9, 2018
d1a1c35
Missing file
scemama Feb 9, 2018
ea78d11
Fixed double declaration of dressing vector
scemama Feb 9, 2018
ff4938b
FIxed AllSingles
scemama Feb 9, 2018
572639e
Renaming of modules
scemama Feb 9, 2018
d8b94c0
Fixed travis
scemama Feb 9, 2018
0f75e34
Forgot files
scemama Feb 9, 2018
ee53802
Moved DavdisonDressed in plugins
scemama Feb 9, 2018
7cd8ea5
Merge branch 'master' of https://github.com/scemama/quantum_package
garniron Feb 12, 2018
66f7019
merge with anthony master
garniron Feb 12, 2018
eacc636
minilisted dress_zmq - mrcc_sto as unittest
garniron Feb 14, 2018
9e317da
init alpha_factory - mrcc_sto working countdown
garniron Feb 14, 2018
ab0eb12
Fixed state_average_weight.gz different from array
scemama Feb 15, 2018
a828a1c
PQ leaves in alpha_factory - with duplicate determinants
garniron Feb 15, 2018
5bd5924
removed duplicate determinants - questionable efficiency
garniron Feb 15, 2018
95a1cdd
commented out computation of excitations
garniron Feb 16, 2018
218f397
Cleaning
scemama Feb 16, 2018
187d7dc
Moved DavidsonDressed in plugins
scemama Feb 19, 2018
10ffd8f
non-working mrcc_sto
garniron Feb 19, 2018
55a3af4
Merge branch 'master' of https://github.com/scemama/quantum_package i…
garniron Feb 19, 2018
5150497
working but super slow mrcc_sto
garniron Feb 20, 2018
ea99cc2
working and less slow mrcc_sto
garniron Feb 20, 2018
8524f43
Fixed dependencies in modules
scemama Feb 21, 2018
1d2cdbf
Merge branch 'master' of github.com:LCPQ/quantum_package
scemama Feb 21, 2018
b177ee3
missing files + small optimisation
garniron Feb 22, 2018
381c985
mrcc_sto bug for multistate
garniron Feb 22, 2018
bd1aefc
det_minilist
garniron Feb 22, 2018
4ddeb5c
minilist indices in psi_det
garniron Feb 23, 2018
bd767bb
i_h_j_s2 - optimization in mrcc_sto
garniron Feb 26, 2018
2dc927f
wrong ezfio variables were set
garniron Feb 26, 2018
02ff022
Merge branch 'alpha_factory' of github.com:garniron/quantum_package
scemama Feb 26, 2018
ebf9677
Fixed Travis
scemama Feb 27, 2018
0051370
@eginer 's generators_CAS
scemama Feb 28, 2018
c9416a5
Comment to clarify Selectors_CASSD
scemama Feb 28, 2018
22b2870
corrected assert(N_states>1)
garniron Mar 1, 2018
1a0f36d
init shiftedbk
garniron Mar 2, 2018
bc62637
shiftedbk not working - may be removed later
garniron Mar 5, 2018
8f6e7f4
Added Bk module
scemama Mar 5, 2018
9fd2a7e
Merge branch 'alpha_factory' of https://github.com/garniron/quantum_p…
scemama Mar 5, 2018
b509cb1
Merge branch 'garniron-alpha_factory'
scemama Mar 5, 2018
5dabd61
Bk
scemama Mar 7, 2018
b29fb01
Trying to fix jbuilder bug in OCaml installation (#65)
scemama Mar 11, 2018
7e7080d
Added AVnZ-BFD
scemama Mar 14, 2018
0bd2e27
Merge branch 'master' of github.com:scemama/quantum_package
scemama Mar 14, 2018
205d786
Trying to fix jbuilder bug in OCaml installation (#66)
scemama Mar 16, 2018
b3bade7
debug in abort
scemama Mar 20, 2018
437df94
corrected bitmask in Full_CI_ZMQ - seemingly working shiftedbk (#68)
scemama Mar 20, 2018
7d18772
Fixed test
scemama Mar 20, 2018
d238310
Fixed test
scemama Mar 20, 2018
5a8ab84
Multistate dressing OK
scemama Mar 23, 2018
af1c600
Added shifted_bk_slave
scemama Mar 26, 2018
4cbe7d3
debug
scemama Mar 29, 2018
7411dd2
analyze_wf
scemama Apr 9, 2018
f3a79c2
Barycentric energy
scemama Apr 12, 2018
85bb6ac
Added barycentric PT
scemama Apr 12, 2018
733cbc1
Merge branch 'master' of github.com:scemama/quantum_package
scemama Apr 12, 2018
600c82c
python2
scemama Apr 30, 2018
db72510
Python2
scemama May 2, 2018
b91c9eb
Merge Anouar (#69)
scemama May 7, 2018
0afa02f
Merge pull request #22 from scemama/master
garniron May 7, 2018
f5dbaaf
Merge branch 'master' of https://github.com/garniron/quantum_package …
scemama Dec 19, 2020
1ef1037
branch 'garniron-master'
scemama Dec 19, 2020
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1 change: 1 addition & 0 deletions .travis.yml
Original file line number Diff line number Diff line change
Expand Up @@ -24,6 +24,7 @@ addons:
cache:
directories:
- $HOME/.opam/
- $HOME/lapack-release

language: python
python:
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4 changes: 2 additions & 2 deletions README.md
Original file line number Diff line number Diff line change
Expand Up @@ -40,9 +40,9 @@ Demo

### 1) Configure

$ ./configure <config_file>
$ ./configure.py <config_file>

For example you can type `./configure config/gfortran.cfg`
For example you can type `./configure.py config/gfortran.cfg`

This command has two purposes :

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2 changes: 1 addition & 1 deletion config/ifort.cfg
Original file line number Diff line number Diff line change
Expand Up @@ -32,7 +32,7 @@ OPENMP : 1 ; Append OpenMP flags
#
[OPT]
FC : -traceback
FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g
FCFLAGS : -xAVX -O2 -ip -ftz -g

# Profiling flags
#################
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4 changes: 2 additions & 2 deletions config/ifort_mpi.cfg
Original file line number Diff line number Diff line change
Expand Up @@ -31,8 +31,8 @@ OPENMP : 1 ; Append OpenMP flags
# -ftz : Flushes denormal results to zero
#
[OPT]
FCFLAGS : -xAVX -O2 -ip -ftz -g -traceback

FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g -traceback
# !xAVX
# Profiling flags
#################
#
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4 changes: 2 additions & 2 deletions configure
Original file line number Diff line number Diff line change
Expand Up @@ -247,7 +247,7 @@ def checking(d_dependency):
version = check_output("irpf90 -v".split()).strip()

from distutils.version import LooseVersion
if LooseVersion(version) < LooseVersion("1.6.7"):
if LooseVersion(version) < LooseVersion("1.7.2"):
return 0
else:
return a
Expand Down Expand Up @@ -502,7 +502,7 @@ def create_ninja_and_rc(l_installed):
'export LIBRARY_PATH=$(qp_prepend_export "LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64)',
'export C_INCLUDE_PATH=$(qp_prepend_export "C_INCLUDE_PATH" "${QP_ROOT}"/include)',
'',
'if [[ $SHELL == "bash" ]] ; then',
'if [[ $SHELL == "/bin/bash" ]] ; then',
' source ${QP_ROOT}/install/EZFIO/Bash/ezfio.sh',
'fi',
'',
Expand Down
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