Merge branch 'master' into dev

configure

@@ -82,7 +82,7 @@ function execute () {
 }
 
 PACKAGES=""
-OCAML_PACKAGES="ocamlbuild cryptokit zmq sexplib.v0.11.0 ppx_sexp_conv ppx_deriving getopt"
+OCAML_PACKAGES="ocamlbuild cryptokit zmq sexplib ppx_sexp_conv ppx_deriving getopt"
 
 while true ; do
     case "$1" in

docs/source/research.bib

@@ -1,4 +1,24 @@
 %%% ARXIV TO BE UPDATED %%%
+@article{Loos2020Jan,
+        author = {Loos, Pierre-François and Scemama, Anthony and Jacquemin, Denis},
+        title = {{The Quest For Highly Accurate Excitation Energies: A Computational Perspective}},
+        journal = {arXiv},
+        year = {2020},
+        month = {Jan},
+        eprint = {2001.00416},
+        url = {https://arxiv.org/abs/2001.00416}
+}
+
+@article{Loos2019Dec,
+        author = {Loos, Pierre-François and Lipparini, Filippo and Boggio-Pasqua, Martial and Scemama, Anthony and Jacquemin, Denis},
+        title = {{A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Medium Size Molecules}},
+        journal = {arXiv},
+        year = {2019},
+        month = {Dec},
+        eprint = {1912.04173},
+        url = {https://arxiv.org/abs/1912.04173}
+}
+
 @article{Loos2019Oct,
         author = {Loos, Pierre-François and Pradines, Barthélémy and Scemama, Anthony and Giner, Emmanuel and Toulouse, Julien},                                                            
         title = {{A Density-Based Basis-Set Incompleteness Correction for GW Methods}},
@@ -9,17 +29,20 @@
         url = {https://arxiv.org/abs/1910.12238}
 }
 
-@article{Hollett2019Aug,
-        author = {Hollett, Joshua W. and Loos, Pierre-Fran{\c{c}}ois},
-        title = {{Capturing static and dynamic correlation with $\Delta \text{NO}$-MP2 and $\Delta \text{NO}$-CCSD}},
-        journal = {arXiv},
-        year = {2019},
-        month = {Aug},
-        eprint = {1908.09914},
-        url = {https://arxiv.org/abs/1908.09914}
-}
-
 %%%% PUBLISHED PAPERS
+@article{Hollett2020Jan,
+        author = {Hollett, Joshua W. and Loos, Pierre-Fran{\c{c}}ois},
+        title = {{Capturing static and dynamic correlation with {$\Delta$}NO-MP2 and {$\Delta$}NO-CCSD}},
+        journal = {J. Chem. Phys.},
+        volume = {152},
+        number = {1},
+        pages = {014101},
+        year = {2020},
+        month = {Jan},
+        issn = {0021-9606},
+        publisher = {American Institute of Physics},
+        doi = {10.1063/1.5140669}
+}
 
 @article{Giner2019Oct,
         author = {Giner, Emmanuel and Scemama, Anthony and Toulouse, Julien and Loos, Pierre-Fran{\c{c}}ois},

ocaml/qp_create_ezfio.ml

@@ -644,7 +644,7 @@ If a file with the same name as the basis set exists, this file will be read.  O
 
       { opt=Optional ; short='c'; long="charge";
         arg=With_arg "<int>";
-        doc="Total charge of the molecule. Default is 0."} ;
+        doc="Total charge of the molecule. Default is 0. For negative values, use m instead of -, for ex m1"} ;
 
       { opt=Optional ; short='d'; long="dummy";
         arg=With_arg "<float>";
@@ -686,7 +686,10 @@ If a file with the same name as the basis set exists, this file will be read.  O
   let charge =
     match Command_line.get "charge" with
     | None -> 0
-    | Some x -> int_of_string x
+    | Some x -> ( if x.[0] = 'm' then
+                    ~- (int_of_string (String.sub x 1 (String.length x - 1)))
+                  else                                                                                                                                                       
+                    int_of_string x )
   in
 
   let dummy =

src/determinants/determinants.irp.f

@@ -489,6 +489,25 @@ subroutine save_wavefunction
   endif
 end
 
+subroutine save_wavefunction_qmcpack
+  implicit none
+  use bitmasks
+  BEGIN_DOC
+  !  Save the wave function into the |EZFIO| file
+  END_DOC
+
+  ! Trick to avoid re-reading the wave function every time N_det changes
+  ! This Trick destroys determinants when saving for qmcpack
+  !read_wf = .False.
+
+  if (N_det < N_states) then
+    return
+  endif
+  if (mpi_master) then
+    call save_wavefunction_general(N_det,N_states,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted)
+    endif
+end
+
 
 subroutine save_wavefunction_unsorted
   implicit none