Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq

bin/qp_tunnel

@@ -0,0 +1,71 @@
+#!/usr/bin/env python2
+
+
+"""
+Creates an ssh tunnel for using slaves on another network.
+Launch a server on the front-end node of the cluster on which the master
+process runs. Then start a client ont the front-end node of the distant
+cluster.
+
+Usage:
+      qp_tunnel server EZFIO_DIR
+      qp_tunnel client <address> EZFIO_DIR
+
+Options:
+    -h --help
+
+"""
+
+import os
+import sys
+import zmq
+
+try:
+    import qp_path
+except ImportError:
+    print "source .quantum_package.rc"
+    raise
+
+from docopt import docopt
+from ezfio import ezfio
+
+
+def get_address(filename):
+  with open(os.path.join(filename,'work','qp_run_address'),'r') as f:
+    a = f.readlines()[0].strip()
+  return a
+
+
+def set_address(filename,address):
+  with open(os.path.join(filename,'work','qp_run_address'),'r') as f:
+    backup = f.readlines()
+
+  with open(os.path.join(filename,'work','qp_run_address'),'w') as f:
+    f.write('\n'.join([address]+backup))
+
+
+def main_server(arguments,filename):
+    destination = get_address(filename)
+    print destination
+
+
+def main_client(arguments,filename):
+    destination = arguments["<address>"]
+    print destination
+
+
+def main(arguments):
+    """Main function"""
+
+    print arguments
+    filename = arguments["EZFIO_DIR"]
+
+    if arguments["server"]:
+        return main_server(arguments, filename)
+    if arguments["client"]:
+        return main_client(arguments, filename)
+
+    
+if __name__ == '__main__':
+    ARGUMENTS = docopt(__doc__)
+    main(ARGUMENTS)

docs/source/research.bib

@@ -1,14 +1,62 @@
 %%% ARXIV TO BE UPDATED %%%
-@misc{BibEntry2019Feb,
-	title = {{Quantum Package 2.0: An Open-Source Determinant-Driven Suite of
-Programs}},
+@article{Dash2019May,
+        author = {Dash, Monika and Feldt, Jonas and Moroni, Saverio and Scemama, Anthony and Filippi, Claudia},
+        title = {{Excited states with selected CI-QMC: chemically accurate excitation energies and geometries}},
         journal = {arXiv},
         year = {2019},
-        month = {Feb},
-        note = {[Online; accessed 7. Mar. 2019]},
-        url = {https://arxiv.org/abs/1902.08154.pdf}
+        month = {May},
+        eprint = {1905.06737},
+        url = {https://arxiv.org/abs/1905.06737}
 }
 
+@article{Burton2019May,
+        author = {Burton, Hugh G. A. and Thom, Alex J. W.},
+        title = {{A General Approach for Multireference Ground and Excited States using Non-Orthogonal Configuration Interaction}},
+        journal = {arXiv},
+        year = {2019},
+        month = {May},
+        eprint = {1905.02626},
+        url = {https://arxiv.org/abs/1905.02626}
+}
+
+
+
+%%%% PUBLISHED PAPERS
+@article{Loos_2019,
+        doi = {10.1021/acs.jpclett.9b01176},
+        url = {https://doi.org/10.1021%2Facs.jpclett.9b01176},
+        year = 2019,
+        month = {may},
+        publisher = {American Chemical Society ({ACS})},
+        author = {Pierre-Francois Loos and Bartélémy Pradines and Anthony Scemama and Julien Toulouse and Emmanuel Giner},
+        title = {A Density-Based Basis-Set Correction For Wave Function Theory},
+        journal = {The Journal of Physical Chemistry Letters}
+}
+
+@article{Garniron_2019,
+        doi = {10.1021/acs.jctc.9b00176},
+        url = {https://doi.org/10.1021%2Facs.jctc.9b00176},
+        year = 2019,
+        month = {may},
+        publisher = {American Chemical Society ({ACS})},
+        author = {Yann Garniron and Thomas Applencourt and Kevin Gasperich and Anouar Benali and Anthony Ferte and Julien Paquier and Bartélémy Pradines and Roland Assaraf and Peter Reinhardt and Julien Toulouse and Pierrette Barbaresco and Nicolas Renon and Gregoire David and Jean-Paul Malrieu and Mickael Veril and Michel Caffarel and Pierre-Francois Loos and Emmanuel Giner and Anthony Scemama},
+        title = {Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs},
+        journal = {Journal of Chemical Theory and Computation}
+}
+
+@article{Scemama_2019,
+        doi = {10.1016/j.rechem.2019.100002},
+        url = {https://doi.org/10.1016%2Fj.rechem.2019.100002},
+        year = 2019,
+        month = {may},
+        publisher = {Elsevier {BV}},
+        pages = {100002},
+        author = {Anthony Scemama and Michel Caffarel and Anouar Benali and Denis Jacquemin and Pierre-Fran{\c{c}}ois Loos},
+        title = {Influence of pseudopotentials on excitation energies from selected configuration interaction and diffusion Monte Carlo},
+        journal = {Results in Chemistry}
+}
+
+
 @article{Applencourt2018Dec,
 	author = {Applencourt, Thomas and Gasperich, Kevin and Scemama, Anthony},
 	title = {{Spin adaptation with determinant-based selected configuration interaction}},
@@ -19,9 +67,6 @@ Programs}},
 	url = {https://arxiv.org/abs/1812.06902}
 }
 
-
-%%%% PUBLISHED PAPERS
-
 @article{Loos2019Mar,
         author = {Loos, Pierre-Fran\c{c}ois and Boggio-Pasqua, Martial and Scemama, Anthony and Caffarel, Michel and Jacquemin, Denis},
         title = {{Reference Energies for Double Excitations}},

scripts/module/create_executables_list.sh

@@ -15,5 +15,10 @@ EXES=$(find -L ${QP_ROOT}/src -maxdepth 2 -depth -executable -type f | grep -e "
 
 for EXE in $EXES
 do
-   printf "%-30s %s\n" $(basename $EXE) $EXE | sed "s|${QP_ROOT}|\$QP_ROOT|g" >> executables 
+   case "$(basename $EXE)" in
+     install) continue;;
+     uninstall) continue;;
+     *) 
+      printf "%-30s %s\n" $(basename $EXE) $EXE | sed "s|${QP_ROOT}|\$QP_ROOT|g" >> executables ;;
+   esac
 done

src/cipsi/pt2_stoch_routines.irp.f

@@ -135,7 +135,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
     PROVIDE psi_occ_pattern_hii det_to_occ_pattern
   endif
 
-  if (N_det < max(10,N_states)) then
+  if (N_det < max(1000,N_states)) then
     pt2=0.d0
     variance=0.d0
     norm=0.d0

src/determinants/EZFIO.cfg

@@ -38,7 +38,7 @@ default: 1
 type: Threshold
 doc: Thresholds on generators (fraction of the square of the norm) 
 interface: ezfio,provider,ocaml
-default: 0.99
+default: 0.999
 
 [n_int]
 interface: ezfio

src/fci/40.fci.bats

@@ -59,7 +59,7 @@ function run_stoch() {
 @test "H2O2" { # 12.9214s
   qp set_file h2o2.ezfio
   qp set_mo_class --core="[1-2]" --act="[3-24]" --del="[25-38]"
-  run -151.004888189874 4.e-5
+  run -151.004680718982 4.e-5
 }
 
 @test "HBO" { # 13.3144s