CITATION.cff

@@ -1,100 +1,32 @@
 # 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: 10.1021/acs.jctc.9b00176
+doi: 10.5281/zenodo.825872
 authors:
-- given-names: Yann
-  family-names: Garniron
-  affiliation: Laboratoire de Chimie et Physique Quantiques (UMR 5626), Université de Toulouse, CNRS, UPS, Toulouse, France
-- given-names: Thomas
-  family-names: Applencourt
-  affiliation: Computational Science Division, Argonne National Laboratory, Argonne, Illinois 60439, United States
-- given-names: Kevin 
-  family-names: Gasperich
-  affiliation: Department of Chemistry, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, United States
-- given-names: Anouar
-  family-names: Benali
-  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 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
+  affiliation: Laboratoire de Chimie et Physique Quantiques / CNRS
-abstract: "Quantum chemistry is a discipline which relies heavily on very
+- given-names: Yann
-expensive numerical computations. The scaling of correlated wave function
+  family-names: Garniron
-methods lies, in their standard implementation, between O(N^5) and O(exp(N)),
+  affiliation: Laboratoire de Chimie et Physique Quantiques / CNRS
-where N is proportional to the system size. Therefore, performing accurate
+- given-names: Michel
-calculations on chemically meaningful systems requires (i) approximations that
+  family-names: Caffarel
-can lower the computational scaling and (ii) efficient implementations that
+  affiliation: Laboratoire de Chimie et Physique Quantiques / CNRS
-take advantage of modern massively parallel architectures. Quantum Package is
+- given-names: Thomas
-an open-source programming environment for quantum chemistry specially designed
+  family-names: Applencourt
-for wave function methods.  Its main goal is the development of
+  affiliation: Argonne National Lab
-determinant-driven selected configuration interaction (sCI) methods and
+- given-names: Kevin 
-multireference second-order perturbation theory (PT2). The determinant-driven
+  family-names: Gasperich
-framework allows the programmer to include any arbitrary set of determinants in
+  affiliation: Argonne National Lab
-the reference space, hence providing greater methodological freedom. The sCI
+- given-names: Anouar
-method implemented in Quantum Package is based on the CIPSI (Configuration
+  family-names: Benali
-Interaction using a Perturbative Selection made Iteratively) algorithm which
+  affiliation: Argonne National Lab
-complements the variational sCI energy with a PT2 correction. Additional
+- given-names: Emmanuel
-external plugins have been recently added to perform calculations with
+  family-names: Giner
-multireference coupled cluster theory and range-separated density-functional
+  affiliation: Laboratoire de Chimie Theorique / CNRS
-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'
-url: https://quantumpackage.github.io/qp2/
+date-released: 2019-02-11
-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

@@ -1,13 +1,12 @@
 # Quantum Package 2.0
 
 
-[*Quantum package 2.0: an open-source determinant-driven suite of programs*](https://pubs.acs.org/doi/10.1021/acs.jctc.9b00176)\
+*Quantum package 2.0: an open-source determinant-driven suite of programs*\
 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
 
 
-<img src="https://raw.githubusercontent.com/QuantumPackage/qp2/master/data/qp2.png" width="250">
+![QP](https://raw.githubusercontent.com/QuantumPackage/qp2/master/data/qp2.png)     
 
 # Getting started
 

src/cipsi/selection.irp.f

@@ -30,22 +30,8 @@ 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(:,:)
 
-  if (i_iter == 0) then
+  dt = n_iter * selection_factor
-    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))                                                     
@@ -54,23 +40,17 @@ 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(1.5d0 , element)
+    element = min(1.2d0 , element)
-    element = max(0.5d0 , element)
+    pt2_match_weight(k) *= 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(1.5d0 , element)
+    element = min(1.2d0 , element)
-    element = max(0.5d0 , element)
+    variance_match_weight(k) *= 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