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Merge branch 'master' into dev
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commit
9fd07ced0e
2
configure
vendored
2
configure
vendored
@ -82,7 +82,7 @@ function execute () {
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}
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PACKAGES=""
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OCAML_PACKAGES="ocamlbuild cryptokit zmq sexplib.v0.11.0 ppx_sexp_conv ppx_deriving getopt"
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OCAML_PACKAGES="ocamlbuild cryptokit zmq sexplib ppx_sexp_conv ppx_deriving getopt"
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while true ; do
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case "$1" in
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@ -1,4 +1,24 @@
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%%% ARXIV TO BE UPDATED %%%
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@article{Loos2020Jan,
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author = {Loos, Pierre-François and Scemama, Anthony and Jacquemin, Denis},
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title = {{The Quest For Highly Accurate Excitation Energies: A Computational Perspective}},
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journal = {arXiv},
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year = {2020},
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month = {Jan},
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eprint = {2001.00416},
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url = {https://arxiv.org/abs/2001.00416}
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}
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@article{Loos2019Dec,
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author = {Loos, Pierre-François and Lipparini, Filippo and Boggio-Pasqua, Martial and Scemama, Anthony and Jacquemin, Denis},
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title = {{A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Medium Size Molecules}},
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journal = {arXiv},
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year = {2019},
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month = {Dec},
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eprint = {1912.04173},
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url = {https://arxiv.org/abs/1912.04173}
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}
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@article{Loos2019Oct,
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author = {Loos, Pierre-François and Pradines, Barthélémy and Scemama, Anthony and Giner, Emmanuel and Toulouse, Julien},
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title = {{A Density-Based Basis-Set Incompleteness Correction for GW Methods}},
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@ -9,17 +29,20 @@
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url = {https://arxiv.org/abs/1910.12238}
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}
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@article{Hollett2019Aug,
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author = {Hollett, Joshua W. and Loos, Pierre-Fran{\c{c}}ois},
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title = {{Capturing static and dynamic correlation with $\Delta \text{NO}$-MP2 and $\Delta \text{NO}$-CCSD}},
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journal = {arXiv},
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year = {2019},
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month = {Aug},
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eprint = {1908.09914},
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url = {https://arxiv.org/abs/1908.09914}
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}
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%%%% PUBLISHED PAPERS
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@article{Hollett2020Jan,
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author = {Hollett, Joshua W. and Loos, Pierre-Fran{\c{c}}ois},
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title = {{Capturing static and dynamic correlation with {$\Delta$}NO-MP2 and {$\Delta$}NO-CCSD}},
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journal = {J. Chem. Phys.},
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volume = {152},
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number = {1},
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pages = {014101},
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year = {2020},
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month = {Jan},
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issn = {0021-9606},
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publisher = {American Institute of Physics},
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doi = {10.1063/1.5140669}
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}
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@article{Giner2019Oct,
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author = {Giner, Emmanuel and Scemama, Anthony and Toulouse, Julien and Loos, Pierre-Fran{\c{c}}ois},
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@ -644,7 +644,7 @@ If a file with the same name as the basis set exists, this file will be read. O
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{ opt=Optional ; short='c'; long="charge";
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arg=With_arg "<int>";
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doc="Total charge of the molecule. Default is 0."} ;
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doc="Total charge of the molecule. Default is 0. For negative values, use m instead of -, for ex m1"} ;
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{ opt=Optional ; short='d'; long="dummy";
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arg=With_arg "<float>";
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@ -686,7 +686,10 @@ If a file with the same name as the basis set exists, this file will be read. O
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let charge =
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match Command_line.get "charge" with
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| None -> 0
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| Some x -> int_of_string x
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| Some x -> ( if x.[0] = 'm' then
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~- (int_of_string (String.sub x 1 (String.length x - 1)))
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else
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int_of_string x )
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in
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let dummy =
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@ -489,6 +489,25 @@ subroutine save_wavefunction
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endif
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end
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subroutine save_wavefunction_qmcpack
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implicit none
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use bitmasks
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BEGIN_DOC
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! Save the wave function into the |EZFIO| file
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END_DOC
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! Trick to avoid re-reading the wave function every time N_det changes
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! This Trick destroys determinants when saving for qmcpack
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!read_wf = .False.
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if (N_det < N_states) then
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return
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endif
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if (mpi_master) then
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call save_wavefunction_general(N_det,N_states,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted)
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endif
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end
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subroutine save_wavefunction_unsorted
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implicit none
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