Updated citation.ccf

CITATION.cff

@@ -1,32 +1,100 @@
 # YAML 1.2
 # Metadata for citation of this software according to the CFF format (https://citation-file-format.github.io/)
 cff-version: 1.0.3
-message: If you use this software, please cite it using these metadata.
+message: "If you use this software, please cite it using these metadata."
 title: Quantum Package
-doi: 10.5281/zenodo.825872
+doi: 10.1021/acs.jctc.9b00176
 authors:
-- given-names: Anthony
-  family-names: Scemama
-  affiliation: Laboratoire de Chimie et Physique Quantiques / CNRS
 - given-names: Yann
   family-names: Garniron
-  affiliation: Laboratoire de Chimie et Physique Quantiques / CNRS
+  affiliation: Laboratoire de Chimie et Physique Quantiques (UMR 5626), Université de Toulouse, CNRS, UPS, Toulouse, France
-- given-names: Michel
-  family-names: Caffarel
-  affiliation: Laboratoire de Chimie et Physique Quantiques / CNRS
 - given-names: Thomas
   family-names: Applencourt
-  affiliation: Argonne National Lab
+  affiliation: Computational Science Division, Argonne National Laboratory, Argonne, Illinois 60439, United States
 - given-names: Kevin 
   family-names: Gasperich
-  affiliation: Argonne National Lab
+  affiliation: Department of Chemistry, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, United States
 - given-names: Anouar
   family-names: Benali
-  affiliation: Argonne National Lab
+  affiliation: Computational Science Division, Argonne National Laboratory, Argonne, Illinois 60439, United States
+- given-names: Anthony
+  family-names: Ferté
+  affiliation: Laboratoire de Chimie Théorique, Sorbonne Université, CNRS, Paris, France
+- given-names: Julien
+  family-names: Paquier
+  affiliation: Laboratoire de Chimie Théorique, Sorbonne Université, CNRS, Paris, France
+- given-names: Barthélémy 
+  family-names: Pradines
+  affiliation: Institut des Sciences du Calcul et des Données, Sorbonne Université, F-75005 Paris, France
+- given-names: Roland
+  family-names: Assaraf
+  affiliation: Laboratoire de Chimie Théorique, Sorbonne Université, CNRS, Paris, France
+- given-names: Peter
+  family-names: Reinhardt
+  affiliation: Laboratoire de Chimie Théorique, Sorbonne Université, CNRS, Paris, France
+- given-names: Julien
+  family-names: Toulouse
+  affiliation: Laboratoire de Chimie Théorique, Sorbonne Université, CNRS, Paris, France
+- given-names: Pierrette
+  family-names: Barbaresco 
+  affiliation: CALMIP, Université de Toulouse, CNRS, INPT, INSA, UPS, UMS 3667, Toulouse, France
+- given-names: Nicolas
+  family-names: Renon
+  affiliation: CALMIP, Université de Toulouse, CNRS, INPT, INSA, UPS, UMS 3667, Toulouse, France
+- given-names: Grégoire
+  family-names: David
+  affiliation: Aix-Marseille Univ, CNRS, ICR, Marseille, France
+- given-names: Jean-Paul
+  family-names: Malrieu
+  affiliation: Laboratoire de Chimie et Physique Quantiques (UMR 5626), Université de Toulouse, CNRS, UPS, Toulouse, France
+- given-names: Mickaël
+  family-names: Véril
+  affiliation: Laboratoire de Chimie et Physique Quantiques (UMR 5626), Université de Toulouse, CNRS, UPS, Toulouse, France
+- given-names: Michel
+  family-names: Caffarel
+  affiliation: Laboratoire de Chimie et Physique Quantiques (UMR 5626), Université de Toulouse, CNRS, UPS, Toulouse, France
+- given-names: Pierre-François
+  family-names: Loos
+  affiliation: Laboratoire de Chimie et Physique Quantiques (UMR 5626), Université de Toulouse, CNRS, UPS, Toulouse, France
 - given-names: Emmanuel
   family-names: Giner
-  affiliation: Laboratoire de Chimie Theorique / CNRS
+  affiliation: Laboratoire de Chimie Théorique, Sorbonne Université, CNRS, Paris, France
+- given-names: Anthony
+  family-names: Scemama
+  affiliation: Laboratoire de Chimie et Physique Quantiques (UMR 5626), Université de Toulouse, CNRS, UPS, Toulouse, France
+abstract: "Quantum chemistry is a discipline which relies heavily on very
+expensive numerical computations. The scaling of correlated wave function
+methods lies, in their standard implementation, between O(N^5) and O(exp(N)),
+where N is proportional to the system size. Therefore, performing accurate
+calculations on chemically meaningful systems requires (i) approximations that
+can lower the computational scaling and (ii) efficient implementations that
+take advantage of modern massively parallel architectures. Quantum Package is
+an open-source programming environment for quantum chemistry specially designed
+for wave function methods.  Its main goal is the development of
+determinant-driven selected configuration interaction (sCI) methods and
+multireference second-order perturbation theory (PT2). The determinant-driven
+framework allows the programmer to include any arbitrary set of determinants in
+the reference space, hence providing greater methodological freedom. The sCI
+method implemented in Quantum Package is based on the CIPSI (Configuration
+Interaction using a Perturbative Selection made Iteratively) algorithm which
+complements the variational sCI energy with a PT2 correction. Additional
+external plugins have been recently added to perform calculations with
+multireference coupled cluster theory and range-separated density-functional
+theory. All the programs are developed with the IRPF90 code generator, which
+simplifies collaborative work and the development of new features. Quantum
+Package strives to allow easy implementation and experimentation of new
+methods, while making parallel computation as simple and efficient as possible
+on modern supercomputer architectures. Currently, the code enables, routinely,
+to realize runs on roughly 2 000 CPU cores, with tens of millions of
+determinants in the reference space. Moreover, we have been able to push up to
+12 288 cores in order to test its parallel efficiency. In the present
+manuscript, we also introduce some key new developments: (i) a renormalized
+second-order perturbative correction for efficient extrapolation to the full CI
+limit and (ii) a stochastic version of the CIPSI selection performed
+simultaneously to the PT2 calculation at no extra cost."
 version: '2.0'
-date-released: 2019-02-11
+url: https://quantumpackage.github.io/qp2/
+date-released: 2019-05-13
 repository-code: https://github.com/QuantumPackage/qp2
+keywords: [ "computational chemistry", "configuration interaction", "cipsi", "perturbation theory" ]
 license: AGPL-3.0-or-later

README.md

@@ -1,12 +1,13 @@
 # Quantum Package 2.0
 
 
-*Quantum package 2.0: an open-source determinant-driven suite of programs*\
+[*Quantum package 2.0: an open-source determinant-driven suite of programs*](https://pubs.acs.org/doi/10.1021/acs.jctc.9b00176)\
 Y. Garniron, K. Gasperich, T. Applencourt, A. Benali, A. Ferté, J. Paquier, B. Pradines, R. Assaraf, P. Reinhardt, J. Toulouse, P. Barbaresco, N. Renon, G. David, J. P. Malrieu, M. Véril, M. Caffarel, P. F. Loos, E. Giner and A. Scemama\
+J. Chem. Theory Comput. (2019)\
 https://arxiv.org/abs/1902.08154
 
 
-![QP](https://raw.githubusercontent.com/QuantumPackage/qp2/master/data/qp2.png)     
+<img src="https://raw.githubusercontent.com/QuantumPackage/qp2/master/data/qp2.png" width="250">
 
 # Getting started
 

src/cipsi/selection.irp.f

@@ -30,8 +30,22 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st)
 
   double precision :: avg, rpt2(N_st), element, dt, x
   integer          :: k
+  integer, save    :: i_iter=0
+  integer, parameter :: i_itermax = 3
+  double precision, allocatable, save :: memo_variance(:,:), memo_pt2(:,:)
 
-  dt = n_iter * selection_factor
+  if (i_iter == 0) then
+    allocate(memo_variance(N_st,i_itermax), memo_pt2(N_st,i_itermax))
+    memo_pt2(:,:) = 1.d0
+    memo_variance(:,:) = 1.d0
+  endif
+
+  i_iter = i_iter+1
+  if (i_iter > i_itermax) then
+    i_iter = 1
+  endif
+
+  dt = 4.d0 
 
   do k=1,N_st
     rpt2(k) = pt2(k)/(1.d0 + norm(k))                                                     
@@ -40,17 +54,23 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st)
   avg = sum(rpt2(1:N_st)) / dble(N_st)
   do k=1,N_st
     element = exp(dt*(rpt2(k)/avg -1.d0))
-    element = min(1.2d0 , element)
+    element = min(1.5d0 , element)
-    pt2_match_weight(k) *= element
+    element = max(0.5d0 , element)
+    memo_pt2(k,i_iter) = element
+    pt2_match_weight(k) = product(memo_pt2(k,:))
   enddo
 
   avg = sum(variance(1:N_st)) / dble(N_st)
   do k=1,N_st
     element = exp(dt*(variance(k)/avg -1.d0))
-    element = min(1.2d0 , element)
+    element = min(1.5d0 , element)
-    variance_match_weight(k) *= element
+    element = max(0.5d0 , element)
+    memo_variance(k,i_iter) = element
+    variance_match_weight(k) = product(memo_variance(k,:))
   enddo
 
+  print *, '# PT2 weight ', real(pt2_match_weight(:),4)
+  print *, '# var weight ', real(variance_match_weight(:),4)
   SOFT_TOUCH pt2_match_weight variance_match_weight
 end