From ef27e2c4073b70949e3e3780656c57e4f8d3bb47 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 19 Aug 2019 12:27:05 +0200 Subject: [PATCH 01/16] Update biblio --- docs/source/research.bib | 50 +++++++++++++++++++++++++++------------- 1 file changed, 34 insertions(+), 16 deletions(-) diff --git a/docs/source/research.bib b/docs/source/research.bib index 124e1539..9e200698 100644 --- a/docs/source/research.bib +++ b/docs/source/research.bib @@ -9,29 +9,47 @@ url = {https://arxiv.org/abs/1907.01245} } -@article{Dash2019May, - author = {Dash, Monika and Feldt, Jonas and Moroni, Saverio and Scemama, Anthony and Filippi, Claudia}, - title = {{Excited states with selected CI-QMC: chemically accurate excitation energies and geometries}}, - journal = {arXiv}, - year = {2019}, - month = {May}, - eprint = {1905.06737}, - url = {https://arxiv.org/abs/1905.06737} + +@article{Burton_2019, + doi = {10.1021/acs.jctc.9b00441}, + url = {https://doi.org/10.1021%2Facs.jctc.9b00441}, + year = 2019, + month = {aug}, + publisher = {American Chemical Society ({ACS})}, + author = {Hugh G. A. Burton and Alex J.W. Thom}, + title = {A General Approach for Multireference Ground and Excited States using Non-Orthogonal Configuration Interaction}, + journal = {Journal of Chemical Theory and Computation} } -@article{Burton2019May, - author = {Burton, Hugh G. A. and Thom, Alex J. W.}, - title = {{A General Approach for Multireference Ground and Excited States using Non-Orthogonal Configuration Interaction}}, - journal = {arXiv}, - year = {2019}, - month = {May}, - eprint = {1905.02626}, - url = {https://arxiv.org/abs/1905.02626} + +@article{Dash_2019, + doi = {10.1021/acs.jctc.9b00476}, + url = {https://doi.org/10.1021%2Facs.jctc.9b00476}, + year = 2019, + month = {aug}, + publisher = {American Chemical Society ({ACS})}, + author = {Monika Dash and Jonas Feldt and Saverio Moroni and Anthony Scemama and Claudia Filippi}, + title = {Excited States with Selected Configuration Interaction-Quantum Monte Carlo: Chemically Accurate Excitation Energies and Geometries}, + journal = {Journal of Chemical Theory and Computation} } %%%% PUBLISHED PAPERS +@article{Caffarel_2019, + doi = {10.1063/1.5114703}, + url = {https://doi.org/10.1063%2F1.5114703}, + year = 2019, + month = {aug}, + publisher = {{AIP} Publishing}, + volume = {151}, + number = {6}, + pages = {064101}, + author = {Michel Caffarel}, + title = {Evaluating two-electron-repulsion integrals over arbitrary orbitals using zero variance Monte Carlo: Application to full configuration interaction calculations with Slater-type orbitals}, + journal = {The Journal of Chemical Physics} +} + @article{Loos_2019, doi = {10.1021/acs.jpclett.9b01176}, url = {https://doi.org/10.1021%2Facs.jpclett.9b01176}, From 6619ecb8ac7e1f103e5f5e642da485a24e928be8 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 19 Aug 2019 18:42:51 +0200 Subject: [PATCH 02/16] Update paper --- docs/source/research.bib | 13 +++++++++++++ 1 file changed, 13 insertions(+) diff --git a/docs/source/research.bib b/docs/source/research.bib index 9e200698..e6c75b9e 100644 --- a/docs/source/research.bib +++ b/docs/source/research.bib @@ -36,6 +36,19 @@ %%%% PUBLISHED PAPERS +@article{Ferte_2019, + doi = {10.1063/1.5082638}, + url = {https://doi.org/10.1063%2F1.5082638}, + year = 2019, + month = {feb}, + publisher = {{AIP} Publishing}, + volume = {150}, + number = {8}, + pages = {084103}, + author = {Anthony Fert{\'{e}} and Emmanuel Giner and Julien Toulouse}, + title = {Range-separated multideterminant density-functional theory with a short-range correlation functional of the on-top pair density}, +} + @article{Caffarel_2019, doi = {10.1063/1.5114703}, url = {https://doi.org/10.1063%2F1.5114703}, From 6a091424d102c003bbe093a50099abcac69490c0 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 19 Aug 2019 20:15:18 +0200 Subject: [PATCH 03/16] Journal missing in research.bib --- docs/source/research.bib | 1 + 1 file changed, 1 insertion(+) diff --git a/docs/source/research.bib b/docs/source/research.bib index f0c0648c..a2abea47 100644 --- a/docs/source/research.bib +++ b/docs/source/research.bib @@ -47,6 +47,7 @@ pages = {084103}, author = {Anthony Fert{\'{e}} and Emmanuel Giner and Julien Toulouse}, title = {Range-separated multideterminant density-functional theory with a short-range correlation functional of the on-top pair density}, + journal = {The Journal of Chemical Physics} } @article{Caffarel_2019, From bcd44c30c7136cf84912510417ed0434e6f53506 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 28 Aug 2019 13:05:03 +0200 Subject: [PATCH 04/16] Added paper --- docs/source/research.bib | 10 ++++++++++ 1 file changed, 10 insertions(+) diff --git a/docs/source/research.bib b/docs/source/research.bib index a2abea47..0af208b0 100644 --- a/docs/source/research.bib +++ b/docs/source/research.bib @@ -1,4 +1,14 @@ %%% ARXIV TO BE UPDATED %%% +@article{Hollett2019Aug, + author = {Hollett, Joshua W. and Loos, Pierre-Fran{\ifmmode\mbox{\c{c}}\else\c{c}\fi}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} +} + @article{Giner2019Jul, author = {Giner, Emmanuel and Scemama, Anthony and Toulouse, Julien and Loos, Pierre-Fran{\c{c}}ois}, title = {{Chemically Accurate Excitation Energies With Small Basis Sets}}, From 74730032ca966c2cd3f051d4f695716daf6eb736 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 2 Sep 2019 10:09:12 +0200 Subject: [PATCH 05/16] Fixed Pierre Francois --- docs/source/research.bib | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/source/research.bib b/docs/source/research.bib index 0af208b0..7fae86b6 100644 --- a/docs/source/research.bib +++ b/docs/source/research.bib @@ -1,6 +1,6 @@ %%% ARXIV TO BE UPDATED %%% @article{Hollett2019Aug, - author = {Hollett, Joshua W. and Loos, Pierre-Fran{\ifmmode\mbox{\c{c}}\else\c{c}\fi}ois}, + 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}, From a4b8ab668e8302de7a729de64c9e9b44d3b72dcb Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 10 Sep 2019 16:47:50 +0200 Subject: [PATCH 06/16] 2 papers --- docs/source/research.bib | 51 ++++++++++++++++++++++------------------ 1 file changed, 28 insertions(+), 23 deletions(-) diff --git a/docs/source/research.bib b/docs/source/research.bib index 7fae86b6..a57bf58a 100644 --- a/docs/source/research.bib +++ b/docs/source/research.bib @@ -20,32 +20,37 @@ } -@article{Burton_2019, - doi = {10.1021/acs.jctc.9b00441}, - url = {https://doi.org/10.1021%2Facs.jctc.9b00441}, - year = 2019, - month = {aug}, - publisher = {American Chemical Society ({ACS})}, - author = {Hugh G. A. Burton and Alex J.W. Thom}, - title = {A General Approach for Multireference Ground and Excited States using Non-Orthogonal Configuration Interaction}, - journal = {Journal of Chemical Theory and Computation} -} - - -@article{Dash_2019, - doi = {10.1021/acs.jctc.9b00476}, - url = {https://doi.org/10.1021%2Facs.jctc.9b00476}, - year = 2019, - month = {aug}, - publisher = {American Chemical Society ({ACS})}, - author = {Monika Dash and Jonas Feldt and Saverio Moroni and Anthony Scemama and Claudia Filippi}, - title = {Excited States with Selected Configuration Interaction-Quantum Monte Carlo: Chemically Accurate Excitation Energies and Geometries}, - journal = {Journal of Chemical Theory and Computation} -} - %%%% PUBLISHED PAPERS +@article{Burton2019Sep, + author = {Burton, Hugh G. A. and Thom, Alex J. W.}, + title = {{General Approach for Multireference Ground and Excited States Using Nonorthogonal Configuration Interaction}}, + journal = {J. Chem. Theory Comput.}, + volume = {15}, + number = {9}, + pages = {4851--4861}, + year = {2019}, + month = {Sep}, + issn = {1549-9618}, + publisher = {American Chemical Society}, + doi = {10.1021/acs.jctc.9b00441} +} + +@article{Dash_2019, + author = {Dash, Monika and Feldt, Jonas and Moroni, Saverio and Scemama, Anthony and Filippi, Claudia}, + title = {{Excited States with Selected Configuration Interaction-Quantum Monte Carlo: Chemically Accurate Excitation Energies and Geometries}}, + journal = {J. Chem. Theory Comput.}, + volume = {15}, + number = {9}, + pages = {4896--4906}, + year = {2019}, + month = {Sep}, + issn = {1549-9618}, + publisher = {American Chemical Society}, + doi = {10.1021/acs.jctc.9b00476} +} + @article{Ferte_2019, doi = {10.1063/1.5082638}, url = {https://doi.org/10.1063%2F1.5082638}, From 0f2e28f773a4d2e28d88b09e6ad62995041cfd97 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 17 Oct 2019 23:39:23 +0200 Subject: [PATCH 07/16] Published --- docs/source/research.bib | 21 ++++++++++++--------- 1 file changed, 12 insertions(+), 9 deletions(-) diff --git a/docs/source/research.bib b/docs/source/research.bib index a57bf58a..145fd64e 100644 --- a/docs/source/research.bib +++ b/docs/source/research.bib @@ -9,20 +9,23 @@ url = {https://arxiv.org/abs/1908.09914} } -@article{Giner2019Jul, +%%%% PUBLISHED PAPERS + +@article{Giner2019Oct, author = {Giner, Emmanuel and Scemama, Anthony and Toulouse, Julien and Loos, Pierre-Fran{\c{c}}ois}, - title = {{Chemically Accurate Excitation Energies With Small Basis Sets}}, - journal = {arXiv}, + title = {{Chemically accurate excitation energies with small basis sets}}, + journal = {J. Chem. Phys.}, + volume = {151}, + number = {14}, + pages = {144118}, year = {2019}, - month = {Jul}, - eprint = {1907.01245}, - url = {https://arxiv.org/abs/1907.01245} + month = {Oct}, + issn = {0021-9606}, + publisher = {American Institute of Physics}, + doi = {10.1063/1.5122976} } - - -%%%% PUBLISHED PAPERS @article{Burton2019Sep, author = {Burton, Hugh G. A. and Thom, Alex J. W.}, title = {{General Approach for Multireference Ground and Excited States Using Nonorthogonal Configuration Interaction}}, From 4dde03bf3828c7b14f909d261990939899ee10c9 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 26 Nov 2019 14:27:48 +0100 Subject: [PATCH 08/16] Allow negative charges in qp_create_ezfio --- ocaml/qp_create_ezfio.ml | 7 +++++-- 1 file changed, 5 insertions(+), 2 deletions(-) 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 = From b9800fb00f2f31099175a43afc1aed40bb9faef3 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 10 Dec 2019 14:57:01 +0100 Subject: [PATCH 09/16] Added AMD Rome config file --- config/ifort_rome.cfg | 63 +++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 63 insertions(+) create mode 100644 config/ifort_rome.cfg diff --git a/config/ifort_rome.cfg b/config/ifort_rome.cfg new file mode 100644 index 00000000..a4bce680 --- /dev/null +++ b/config/ifort_rome.cfg @@ -0,0 +1,63 @@ +# Common flags +############## +# +# -mkl=[parallel|sequential] : Use the MKL library +# --ninja : Allow the utilisation of ninja. It is mandatory ! +# --align=32 : Align all provided arrays on a 32-byte boundary +# +[COMMON] +FC : ifort -fpic +LAPACK_LIB : -mkl=parallel +IRPF90 : irpf90 +IRPF90_FLAGS : --ninja --align=32 + +# Global options +################ +# +# 1 : Activate +# 0 : Deactivate +# +[OPTION] +MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below +CACHE : 0 ; Enable cache_compile.py +OPENMP : 1 ; Append OpenMP flags + +# Optimization flags +#################### +# +# -xHost : Compile a binary optimized for the current architecture +# -O2 : O3 not better than O2. +# -ip : Inter-procedural optimizations +# -ftz : Flushes denormal results to zero +# +[OPT] +FC : -traceback +FCFLAGS : -O2 -ip -g -march=core-avx2 -align array64byte -fma -ftz -fomit-frame-pointer + +# Profiling flags +################# +# +[PROFILE] +FC : -p -g +FCFLAGS : -xSSE4.2 -O2 -ip -ftz + +# Debugging flags +################# +# +# -traceback : Activate backtrace on runtime +# -fpe0 : All floating point exaceptions +# -C : Checks uninitialized variables, array subscripts, etc... +# -g : Extra debugging information +# -xSSE2 : Valgrind needs a very simple x86 executable +# +[DEBUG] +FC : -g -traceback +FCFLAGS : -xSSE2 -C -fpe0 -implicitnone + +# OpenMP flags +################# +# +[OPENMP] +FC : -qopenmp +IRPF90_FLAGS : --openmp + From 0b2fe07290935c470751012eab227e69e23d3c0a Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 17 Dec 2019 10:54:03 +0100 Subject: [PATCH 10/16] New selection scheme with SA, variance and rPT2 --- src/cipsi/selection.irp.f | 16 +++++++++++----- src/determinants/EZFIO.cfg | 2 +- src/zmq/utils.irp.f | 12 +----------- 3 files changed, 13 insertions(+), 17 deletions(-) diff --git a/src/cipsi/selection.irp.f b/src/cipsi/selection.irp.f index ba2c8adb..2886f4eb 100644 --- a/src/cipsi/selection.irp.f +++ b/src/cipsi/selection.irp.f @@ -114,9 +114,15 @@ BEGIN_PROVIDER [ double precision, selection_weight, (N_states) ] print *, '# var weight ', real(variance_match_weight(:),4) case (6) - print *, 'Using CI coefficient weight in selection' + print *, 'Using CI coefficient-based selection' selection_weight(1:N_states) = c0_weight(1:N_states) + case (7) + print *, 'Input weights multiplied by variance- and pt2-matching' + selection_weight(1:N_states) = c0_weight(1:N_states) * sqrt(variance_match_weight(1:N_states) * pt2_match_weight(1:N_states)) * state_average_weight(1:N_states) + print *, '# PT2 weight ', real(pt2_match_weight(:),4) + print *, '# var weight ', real(variance_match_weight(:),4) + end select print *, '# Total weight ', real(selection_weight(:),4) @@ -784,10 +790,6 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d select case (weight_selection) - case(0:4) - ! Energy selection - w = w + e_pert * selection_weight(istate) - case(5) ! Variance selection w = w - alpha_h_psi * alpha_h_psi * selection_weight(istate) @@ -795,6 +797,10 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d case(6) w = w - coef * coef * selection_weight(istate) + case(default) + ! Energy selection + w = w + e_pert * selection_weight(istate) + end select end do diff --git a/src/determinants/EZFIO.cfg b/src/determinants/EZFIO.cfg index a8935695..bcbee644 100644 --- a/src/determinants/EZFIO.cfg +++ b/src/determinants/EZFIO.cfg @@ -42,7 +42,7 @@ default: 2 [weight_selection] type: integer -doc: Weight used in the selection. 0: input state-average weight, 1: 1./(c_0^2), 2: rPT2 matching, 3: variance matching, 4: variance and rPT2 matching, 5: variance minimization and matching, 6: CI coefficients +doc: Weight used in the selection. 0: input state-average weight, 1: 1./(c_0^2), 2: rPT2 matching, 3: variance matching, 4: variance and rPT2 matching, 5: variance minimization and matching, 6: CI coefficients 7: input state-average multiplied by variance and rPT2 matching interface: ezfio,provider,ocaml default: 2 diff --git a/src/zmq/utils.irp.f b/src/zmq/utils.irp.f index e76238ed..fc6f2ba6 100644 --- a/src/zmq/utils.irp.f +++ b/src/zmq/utils.irp.f @@ -241,12 +241,7 @@ IRP_ENDIF stop 'Unable to set ZMQ_LINGER on pull socket' endif -! rc = f77_zmq_setsockopt(new_zmq_pull_socket,ZMQ_RCVBUF,100000000,4) -! if (rc /= 0) then -! stop 'Unable to set ZMQ_RCVBUF on pull socket' -! endif - - rc = f77_zmq_setsockopt(new_zmq_pull_socket,ZMQ_RCVHWM,50,4) + rc = f77_zmq_setsockopt(new_zmq_pull_socket,ZMQ_RCVHWM,10,4) if (rc /= 0) then stop 'Unable to set ZMQ_RCVHWM on pull socket' endif @@ -326,11 +321,6 @@ IRP_ENDIF stop 'Unable to set ZMQ_SNDHWM on push socket' endif -! rc = f77_zmq_setsockopt(new_zmq_push_socket,ZMQ_SNDBUF,100000000,4) -! if (rc /= 0) then -! stop 'Unable to set ZMQ_SNDBUF on push socket' -! endif - rc = f77_zmq_setsockopt(new_zmq_push_socket,ZMQ_IMMEDIATE,1,4) if (rc /= 0) then stop 'Unable to set ZMQ_IMMEDIATE on push socket' From 172e2455432806e1861c8c4973866b9a6731b081 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 17 Dec 2019 11:27:35 +0100 Subject: [PATCH 11/16] Fixed parallel selection with a huge nb of slaves --- src/cipsi/run_pt2_slave.irp.f | 11 ++++++----- 1 file changed, 6 insertions(+), 5 deletions(-) diff --git a/src/cipsi/run_pt2_slave.irp.f b/src/cipsi/run_pt2_slave.irp.f index b1adfa20..7df98a87 100644 --- a/src/cipsi/run_pt2_slave.irp.f +++ b/src/cipsi/run_pt2_slave.irp.f @@ -31,11 +31,12 @@ subroutine run_pt2_slave(thread,iproc,energy) double precision, intent(in) :: energy(N_states_diag) integer, intent(in) :: thread, iproc - if (N_det > nproc*(elec_alpha_num * (mo_num-elec_alpha_num))**2) then - call run_pt2_slave_large(thread,iproc,energy) - else - call run_pt2_slave_small(thread,iproc,energy) - endif + call run_pt2_slave_large(thread,iproc,energy) +! if (N_det > nproc*(elec_alpha_num * (mo_num-elec_alpha_num))**2) then +! call run_pt2_slave_large(thread,iproc,energy) +! else +! call run_pt2_slave_small(thread,iproc,energy) +! endif end subroutine run_pt2_slave_small(thread,iproc,energy) From 8a7d12efdf3ac912e94e3df364f1397b0052ca29 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 17 Dec 2019 11:36:10 +0100 Subject: [PATCH 12/16] Fixed --- src/cipsi/selection.irp.f | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/cipsi/selection.irp.f b/src/cipsi/selection.irp.f index 2886f4eb..e0665259 100644 --- a/src/cipsi/selection.irp.f +++ b/src/cipsi/selection.irp.f @@ -797,7 +797,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d case(6) w = w - coef * coef * selection_weight(istate) - case(default) + case default ! Energy selection w = w + e_pert * selection_weight(istate) From aded338cc5103bd29eaa7ff483846fe52b7585fa Mon Sep 17 00:00:00 2001 From: Anouar Benali Date: Thu, 2 Jan 2020 13:17:17 -0600 Subject: [PATCH 13/16] Fix for save_for_qmcpack (#72) --- src/determinants/determinants.irp.f | 19 +++++++++++++++++++ 1 file changed, 19 insertions(+) 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 From 197b1b8af7255cdcae86750e304222b11e2f118b Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 6 Jan 2020 09:40:35 +0100 Subject: [PATCH 14/16] Updated papers --- docs/source/research.bib | 43 ++++++++++++++++++++++++++++++---------- 1 file changed, 33 insertions(+), 10 deletions(-) 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}, From 39be892bfe6e36b7f570ca3edab5d6d8883572a1 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 7 Jan 2020 09:25:00 +0100 Subject: [PATCH 15/16] Fixed sexplib version in configure --- configure | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) 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 From c50707568c064b223d76a5666bd919ec370fb6e9 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 7 Jan 2020 15:48:37 +0100 Subject: [PATCH 16/16] New weights in selection --- src/cipsi/selection.irp.f | 10 ++++++++++ src/determinants/EZFIO.cfg | 2 +- 2 files changed, 11 insertions(+), 1 deletion(-) diff --git a/src/cipsi/selection.irp.f b/src/cipsi/selection.irp.f index e0665259..af63bbd8 100644 --- a/src/cipsi/selection.irp.f +++ b/src/cipsi/selection.irp.f @@ -123,6 +123,16 @@ BEGIN_PROVIDER [ double precision, selection_weight, (N_states) ] print *, '# PT2 weight ', real(pt2_match_weight(:),4) print *, '# var weight ', real(variance_match_weight(:),4) + case (8) + print *, 'Input weights multiplied by pt2-matching' + selection_weight(1:N_states) = c0_weight(1:N_states) * pt2_match_weight(1:N_states) * state_average_weight(1:N_states) + print *, '# PT2 weight ', real(pt2_match_weight(:),4) + + case (9) + print *, 'Input weights multiplied by variance-matching' + selection_weight(1:N_states) = c0_weight(1:N_states) * variance_match_weight(1:N_states) * state_average_weight(1:N_states) + print *, '# var weight ', real(variance_match_weight(:),4) + end select print *, '# Total weight ', real(selection_weight(:),4) diff --git a/src/determinants/EZFIO.cfg b/src/determinants/EZFIO.cfg index bcbee644..40897159 100644 --- a/src/determinants/EZFIO.cfg +++ b/src/determinants/EZFIO.cfg @@ -42,7 +42,7 @@ default: 2 [weight_selection] type: integer -doc: Weight used in the selection. 0: input state-average weight, 1: 1./(c_0^2), 2: rPT2 matching, 3: variance matching, 4: variance and rPT2 matching, 5: variance minimization and matching, 6: CI coefficients 7: input state-average multiplied by variance and rPT2 matching +doc: Weight used in the selection. 0: input state-average weight, 1: 1./(c_0^2), 2: rPT2 matching, 3: variance matching, 4: variance and rPT2 matching, 5: variance minimization and matching, 6: CI coefficients 7: input state-average multiplied by variance and rPT2 matching 8: input state-average multiplied by rPT2 matching 9: input state-average multiplied by variance matching interface: ezfio,provider,ocaml default: 2