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Fixed sexplib version in configure

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Anthony Scemama 2020-01-07 11:02:11 +01:00 committed by GitHub
commit 694df1d649
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3 changed files with 39 additions and 13 deletions
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2
configure vendored
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@ -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

43
docs/source/research.bib
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@ -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},

7
ocaml/qp_create_ezfio.ml
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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
{ 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 =