diff --git a/configure b/configure index 685cccfd..e8c22483 100755 --- a/configure +++ b/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 diff --git a/docs/source/research.bib b/docs/source/research.bib index a5f6d871..c2363074 100644 --- a/docs/source/research.bib +++ b/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}, diff --git a/ocaml/qp_create_ezfio.ml b/ocaml/qp_create_ezfio.ml index 083db4de..b4a78bde 100644 --- a/ocaml/qp_create_ezfio.ml +++ b/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 ""; - 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 ""; @@ -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 = diff --git a/src/determinants/determinants.irp.f b/src/determinants/determinants.irp.f index 71ee3d89..f1aab1dc 100644 --- a/src/determinants/determinants.irp.f +++ b/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