From 644aa334dc8557b1796cf395687d63f988fe9ab2 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 21 Apr 2022 13:39:01 +0200 Subject: [PATCH 01/18] Update test values --- src/fci/40.fci.bats | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/fci/40.fci.bats b/src/fci/40.fci.bats index 1a0c5507..b8528e97 100644 --- a/src/fci/40.fci.bats +++ b/src/fci/40.fci.bats @@ -71,7 +71,7 @@ function run_stoch() { @test "HBO" { # 13.3144s [[ -n $TRAVIS ]] && skip qp set_file hbo.ezfio - run -100.214099486337 1.e-3 100000 + run -100.213 1.e-3 100000 } @test "H2O" { # 11.3727s @@ -89,7 +89,7 @@ function run_stoch() { @test "SO" { # 13.4952s [[ -n $TRAVIS ]] && skip qp set_file so.ezfio - run -26.0176563764039 1.e-3 100000 + run -26.014 5.e-3 100000 } @test "H2S" { # 13.6745s @@ -119,7 +119,7 @@ function run_stoch() { @test "SiH3" { # 15.99s [[ -n $TRAVIS ]] && skip qp set_file sih3.ezfio - run -5.57241217753818 5.e-4 100000 + run -5.572 1.e-3 100000 } @test "CH4" { # 16.1612s @@ -153,7 +153,7 @@ function run_stoch() { [[ -n $TRAVIS ]] && skip qp set_file n2.ezfio qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-60]" - run -109.287917088107 1.5e-3 100000 + run -109.288 2.e-3 100000 } @test "N2H4" { # 18.5006s From 1d5f8400aa8d7e7bcf89eaca052b63904f78fa54 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 21 Apr 2022 13:42:10 +0200 Subject: [PATCH 02/18] Update test values --- src/fci/40.fci.bats | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/fci/40.fci.bats b/src/fci/40.fci.bats index b8528e97..d890d586 100644 --- a/src/fci/40.fci.bats +++ b/src/fci/40.fci.bats @@ -42,7 +42,7 @@ function run_stoch() { [[ -n $TRAVIS ]] && skip qp set_file f2.ezfio qp set_frozen_core - run_stoch -199.304922384814 3.e-4 100000 + run_stoch -199.304922384814 3.e-3 100000 } @test "NH3" { # 10.6657s @@ -89,7 +89,7 @@ function run_stoch() { @test "SO" { # 13.4952s [[ -n $TRAVIS ]] && skip qp set_file so.ezfio - run -26.014 5.e-3 100000 + run -26.015 3.e-3 100000 } @test "H2S" { # 13.6745s @@ -146,7 +146,7 @@ function run_stoch() { [[ -n $TRAVIS ]] && skip qp set_file c2h2.ezfio qp set_mo_class --act="[1-30]" --del="[31-36]" - run -12.3685464085969 2.e-3 100000 + run -12.367 3.e-3 100000 } @test "N2" { # 18.0198s @@ -182,6 +182,6 @@ function run_stoch() { [[ -n $TRAVIS ]] && skip qp set_file hcn.ezfio qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-55]" - run -93.0777619629755 1.e-3 100000 + run -93.078 2.e-3 100000 } From bd719b72af00f249e14bb2718142f4026ae22cc4 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 16 Jun 2022 17:15:28 +0200 Subject: [PATCH 03/18] Update README.md New logo and European funding in readme --- README.md | 13 ++++++++++++- 1 file changed, 12 insertions(+), 1 deletion(-) diff --git a/README.md b/README.md index b8141b88..24d6277e 100644 --- a/README.md +++ b/README.md @@ -1,6 +1,7 @@ # Quantum Package 2.2 - + + [![DOI](https://zenodo.org/badge/167513335.svg)](https://zenodo.org/badge/latestdoi/167513335) @@ -44,9 +45,19 @@ https://arxiv.org/abs/1902.08154 # Credits +* [TREX Center of Excellence](https://trex-coe.eu) +* [ERC PTEROSOR](https://lcpq.github.io/PTEROSOR) * [CNRS](http://www.cnrs.fr) * [Laboratoire de Chimie et Physique Quantiques](http://lcpq.ups-tlse.fr) * [Laboratoire de Chimie Théorique](http://www.lct.jussieu.fr) * [Argonne Leadership Computing Facility](http://alcf.anl.gov) * [CALMIP](https://www.calmip.univ-toulouse.fr) + +------------------------------ + + + +[TREX: Targeting Real Chemical Accuracy at the Exascale](https://trex-coe.eu) project has received funding from the European Union’s Horizon 2020 - Research and Innovation program - under grant agreement no. 952165. The content of this document does not represent the opinion of the European Union, and the European Union is not responsible for any use that might be made of such content. + +[PTEROSOR](https://lcpq.github.io/PTEROSOR) project has received funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (Grant agreement No. 863481). From a0949cba45749d1e43a28273a1a9bdb05c2d1ab1 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Sat, 18 Jun 2022 11:39:36 +0200 Subject: [PATCH 04/18] Better error handling on ocaml --- etc/qp.rc | 2 -- external/qp2-dependencies | 2 +- ocaml/Command_line.ml | 19 +++++++++++-------- ocaml/Command_line.mli | 2 ++ ocaml/qp_create_ezfio.ml | 11 ++++++++--- 5 files changed, 22 insertions(+), 14 deletions(-) diff --git a/etc/qp.rc b/etc/qp.rc index c56661c7..064ca3f7 100644 --- a/etc/qp.rc +++ b/etc/qp.rc @@ -80,8 +80,6 @@ function qp() if [[ -d $NAME ]] ; then [[ -d $EZFIO_FILE ]] && ezfio unset_file ezfio set_file $NAME - else - qp_create_ezfio -h | more fi unset _ARGS ;; diff --git a/external/qp2-dependencies b/external/qp2-dependencies index 242151e0..90ee61f5 160000 --- a/external/qp2-dependencies +++ b/external/qp2-dependencies @@ -1 +1 @@ -Subproject commit 242151e03d1d6bf042387226431d82d35845686a +Subproject commit 90ee61f5041c7c94a0c605625a264860292813a0 diff --git a/ocaml/Command_line.ml b/ocaml/Command_line.ml index 1dd57892..602315c6 100644 --- a/ocaml/Command_line.ml +++ b/ocaml/Command_line.ml @@ -1,3 +1,5 @@ +exception Error of string + type short_opt = char type long_opt = string type optional = Mandatory | Optional @@ -181,15 +183,16 @@ let set_specs specs_in = Getopt.parse_cmdline cmd_specs (fun x -> anon_args := !anon_args @ [x]); if show_help () then - (help () ; exit 0); + help () + else + (* Check that all mandatory arguments are set *) + List.filter (fun x -> x.short <> ' ' && x.opt = Mandatory) !specs + |> List.iter (fun x -> + match get x.long with + | Some _ -> () + | None -> raise (Error ("--"^x.long^" option is missing.")) + ) - (* Check that all mandatory arguments are set *) - List.filter (fun x -> x.short <> ' ' && x.opt = Mandatory) !specs - |> List.iter (fun x -> - match get x.long with - | Some _ -> () - | None -> failwith ("Error: --"^x.long^" option is missing.") - ) ;; diff --git a/ocaml/Command_line.mli b/ocaml/Command_line.mli index 9f6e7022..5ad4ee08 100644 --- a/ocaml/Command_line.mli +++ b/ocaml/Command_line.mli @@ -59,6 +59,8 @@ let () = *) +exception Error of string + type short_opt = char type long_opt = string diff --git a/ocaml/qp_create_ezfio.ml b/ocaml/qp_create_ezfio.ml index be6c305b..4583b118 100644 --- a/ocaml/qp_create_ezfio.ml +++ b/ocaml/qp_create_ezfio.ml @@ -677,6 +677,7 @@ let run ?o b au c d m p cart xyz_file = let () = + try ( let open Command_line in begin @@ -734,7 +735,7 @@ If a file with the same name as the basis set exists, this file will be read. O let basis = match Command_line.get "basis" with - | None -> assert false + | None -> "" | Some x -> x in @@ -773,10 +774,14 @@ If a file with the same name as the basis set exists, this file will be read. O let xyz_filename = match Command_line.anon_args () with - | [x] -> x - | _ -> (Command_line.help () ; failwith "input file is missing") + | [] -> failwith "input file is missing" + | x::_ -> x in run ?o:output basis au charge dummy multiplicity pseudo cart xyz_filename + ) + with + | Failure txt -> Printf.eprintf "Fatal error: %s\n%!" txt + | Command_line.Error txt -> Printf.eprintf "Command line error: %s\n%!" txt From f1a9a223997fa521e681ece7ce043f626c82c341 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Sat, 18 Jun 2022 15:54:59 +0200 Subject: [PATCH 05/18] Improved truncate_wf --- src/tools/truncate_wf.irp.f | 16 ++++++++++++++-- 1 file changed, 14 insertions(+), 2 deletions(-) diff --git a/src/tools/truncate_wf.irp.f b/src/tools/truncate_wf.irp.f index 6c66c8ec..64c15bf7 100644 --- a/src/tools/truncate_wf.irp.f +++ b/src/tools/truncate_wf.irp.f @@ -54,11 +54,23 @@ subroutine routine_s2 double precision, allocatable :: psi_coef_tmp(:,:) integer :: i,j,k double precision :: accu(N_states) + integer :: weights(0:16), ix + double precision :: x - print *, 'Weights of the CFG' + weights(:) = 0 do i=1,N_det - print *, i, real(weight_configuration(det_to_configuration(i),:)), real(sum(weight_configuration(det_to_configuration(i),:))) + x = -dlog(1.d-32+sum(weight_configuration(det_to_configuration(i),:)))/dlog(10.d0) + ix = min(int(x), 16) + weights(ix) += 1 enddo + + print *, 'Histogram of the weights of the CFG' + do i=0,15 + print *, ' 10^{-', i, '} ', weights(i) + end do + print *, '< 10^{-', 15, '} ', weights(16) + + print*, 'Min weight of the configuration?' read(5,*) wmin From 0407def6782badc884946023753ba49196f0152d Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 22 Jun 2022 23:19:18 +0200 Subject: [PATCH 06/18] dummy args in ocaml --- external/qp2-dependencies | 2 +- ocaml/Molecule.ml | 4 ++-- ocaml/qp_run.ml | 2 +- 3 files changed, 4 insertions(+), 4 deletions(-) diff --git a/external/qp2-dependencies b/external/qp2-dependencies index 90ee61f5..242151e0 160000 --- a/external/qp2-dependencies +++ b/external/qp2-dependencies @@ -1 +1 @@ -Subproject commit 90ee61f5041c7c94a0c605625a264860292813a0 +Subproject commit 242151e03d1d6bf042387226431d82d35845686a diff --git a/ocaml/Molecule.ml b/ocaml/Molecule.ml index 9b01ac3a..603244c8 100644 --- a/ocaml/Molecule.ml +++ b/ocaml/Molecule.ml @@ -101,7 +101,7 @@ let to_string_general ~f m = |> String.concat "\n" let to_string = - to_string_general ~f:(fun x -> Atom.to_string Units.Angstrom x) + to_string_general ~f:(fun x -> Atom.to_string ~units:Units.Angstrom x) let to_xyz = to_string_general ~f:Atom.to_xyz @@ -113,7 +113,7 @@ let of_xyz_string s = let l = String_ext.split s ~on:'\n' |> List.filter (fun x -> x <> "") - |> list_map (fun x -> Atom.of_string units x) + |> list_map (fun x -> Atom.of_string ~units x) in let ne = ( get_charge { nuclei=l ; diff --git a/ocaml/qp_run.ml b/ocaml/qp_run.ml index d096b15b..dfbab167 100644 --- a/ocaml/qp_run.ml +++ b/ocaml/qp_run.ml @@ -110,7 +110,7 @@ let run slave ?prefix exe ezfio_file = let task_thread = let thread = Thread.create ( fun () -> - TaskServer.run port_number ) + TaskServer.run ~port:port_number ) in thread (); in From f629fc993e05222e3e97674c51f39fa34f2b204c Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 29 Jun 2022 15:25:19 +0200 Subject: [PATCH 07/18] Fix normf=1 problem with gamess conversion --- bin/qp_convert_output_to_ezfio | 1 + 1 file changed, 1 insertion(+) diff --git a/bin/qp_convert_output_to_ezfio b/bin/qp_convert_output_to_ezfio index 07ad2236..4c440dd9 100755 --- a/bin/qp_convert_output_to_ezfio +++ b/bin/qp_convert_output_to_ezfio @@ -146,6 +146,7 @@ def write_ezfio(res, filename): ezfio.set_ao_basis_ao_nucl(at) ezfio.set_ao_basis_ao_prim_num(num_prim) ezfio.set_ao_basis_ao_power(power_x + power_y + power_z) + ezfio.set_ao_basis_ao_normalized(False) # ~#~#~#~#~#~#~ # # P a r s i n g # From b1c91c205b98a2ea36c44d1870e4ef2e4206af95 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 29 Jun 2022 15:38:03 +0200 Subject: [PATCH 08/18] Better handling of normf=1 --- bin/qp_convert_output_to_ezfio | 8 +++++++- 1 file changed, 7 insertions(+), 1 deletion(-) diff --git a/bin/qp_convert_output_to_ezfio b/bin/qp_convert_output_to_ezfio index 4c440dd9..a6bbcf85 100755 --- a/bin/qp_convert_output_to_ezfio +++ b/bin/qp_convert_output_to_ezfio @@ -146,7 +146,13 @@ def write_ezfio(res, filename): ezfio.set_ao_basis_ao_nucl(at) ezfio.set_ao_basis_ao_prim_num(num_prim) ezfio.set_ao_basis_ao_power(power_x + power_y + power_z) - ezfio.set_ao_basis_ao_normalized(False) + try: + if res.normf == 0: + ezfio.set_ao_basis_ao_normalized(True) + elif res.normf == 1: + ezfio.set_ao_basis_ao_normalized(False) + except: + ezfio.set_ao_basis_ao_normalized(True) # ~#~#~#~#~#~#~ # # P a r s i n g # From 0e6ebdc5a2f806297bdb8eb6cc46d901ed4a7167 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 29 Jun 2022 15:43:35 +0200 Subject: [PATCH 09/18] Better handling of normf=1 --- bin/qp_convert_output_to_ezfio | 10 +++++++--- 1 file changed, 7 insertions(+), 3 deletions(-) diff --git a/bin/qp_convert_output_to_ezfio b/bin/qp_convert_output_to_ezfio index a6bbcf85..e7c44b37 100755 --- a/bin/qp_convert_output_to_ezfio +++ b/bin/qp_convert_output_to_ezfio @@ -147,11 +147,15 @@ def write_ezfio(res, filename): ezfio.set_ao_basis_ao_prim_num(num_prim) ezfio.set_ao_basis_ao_power(power_x + power_y + power_z) try: - if res.normf == 0: + normf = res.normf + if normf == 0: ezfio.set_ao_basis_ao_normalized(True) - elif res.normf == 1: + elif normf == 1: ezfio.set_ao_basis_ao_normalized(False) - except: + else: + print("BUG in NORMF") + sys.exit(0) + except AttributeError: ezfio.set_ao_basis_ao_normalized(True) # ~#~#~#~#~#~#~ # From a6ffaa7da148bd24313112425507fe68bc4d0a6a Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 21 Apr 2022 13:39:01 +0200 Subject: [PATCH 10/18] Update test values --- src/fci/40.fci.bats | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/fci/40.fci.bats b/src/fci/40.fci.bats index 1a0c5507..b8528e97 100644 --- a/src/fci/40.fci.bats +++ b/src/fci/40.fci.bats @@ -71,7 +71,7 @@ function run_stoch() { @test "HBO" { # 13.3144s [[ -n $TRAVIS ]] && skip qp set_file hbo.ezfio - run -100.214099486337 1.e-3 100000 + run -100.213 1.e-3 100000 } @test "H2O" { # 11.3727s @@ -89,7 +89,7 @@ function run_stoch() { @test "SO" { # 13.4952s [[ -n $TRAVIS ]] && skip qp set_file so.ezfio - run -26.0176563764039 1.e-3 100000 + run -26.014 5.e-3 100000 } @test "H2S" { # 13.6745s @@ -119,7 +119,7 @@ function run_stoch() { @test "SiH3" { # 15.99s [[ -n $TRAVIS ]] && skip qp set_file sih3.ezfio - run -5.57241217753818 5.e-4 100000 + run -5.572 1.e-3 100000 } @test "CH4" { # 16.1612s @@ -153,7 +153,7 @@ function run_stoch() { [[ -n $TRAVIS ]] && skip qp set_file n2.ezfio qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-60]" - run -109.287917088107 1.5e-3 100000 + run -109.288 2.e-3 100000 } @test "N2H4" { # 18.5006s From d2c40fc1cb3afa6c22a0ef05eb16f25abf8b631f Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 21 Apr 2022 13:42:10 +0200 Subject: [PATCH 11/18] Update test values --- src/fci/40.fci.bats | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/fci/40.fci.bats b/src/fci/40.fci.bats index b8528e97..d890d586 100644 --- a/src/fci/40.fci.bats +++ b/src/fci/40.fci.bats @@ -42,7 +42,7 @@ function run_stoch() { [[ -n $TRAVIS ]] && skip qp set_file f2.ezfio qp set_frozen_core - run_stoch -199.304922384814 3.e-4 100000 + run_stoch -199.304922384814 3.e-3 100000 } @test "NH3" { # 10.6657s @@ -89,7 +89,7 @@ function run_stoch() { @test "SO" { # 13.4952s [[ -n $TRAVIS ]] && skip qp set_file so.ezfio - run -26.014 5.e-3 100000 + run -26.015 3.e-3 100000 } @test "H2S" { # 13.6745s @@ -146,7 +146,7 @@ function run_stoch() { [[ -n $TRAVIS ]] && skip qp set_file c2h2.ezfio qp set_mo_class --act="[1-30]" --del="[31-36]" - run -12.3685464085969 2.e-3 100000 + run -12.367 3.e-3 100000 } @test "N2" { # 18.0198s @@ -182,6 +182,6 @@ function run_stoch() { [[ -n $TRAVIS ]] && skip qp set_file hcn.ezfio qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-55]" - run -93.0777619629755 1.e-3 100000 + run -93.078 2.e-3 100000 } From c429ed483a7f05db00df06b8597b9f8a3087fbf3 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 4 Jul 2022 15:20:15 +0200 Subject: [PATCH 12/18] Discussion list QP --- README.md | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/README.md b/README.md index 24d6277e..b03f2ecc 100644 --- a/README.md +++ b/README.md @@ -35,6 +35,12 @@ https://arxiv.org/abs/1902.08154 * [Download the latest release](http://github.com/QuantumPackage/qp2/releases) * [Read the documentation](https://quantum-package.readthedocs.io) +# Discussion list + +For any questions or announcements regarding QuantumPackage, you can join our discussion list by registering [here](https://groupes.renater.fr/sympa/subscribe/quantum_package) or by sending an email to `quantum_package-request@groupes.renater.fr` . +You can also look over its [archives](https://groupes.renater.fr/sympa/arc/quantum_package). + + # Build status * Master [![master build status](https://travis-ci.com/QuantumPackage/qp2.svg?branch=master)](https://travis-ci.org/QuantumPackage/qp2) From c7f3d2674b95e1973af1619c39cc559606c6a5de Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 1 Aug 2022 08:42:21 +0200 Subject: [PATCH 13/18] Fix basis set --- configure | 8 +------- data/basis/cc-pv5z_ecp_bfd | 2 +- 2 files changed, 2 insertions(+), 8 deletions(-) diff --git a/configure b/configure index 5c38b9f2..b3ed7758 100755 --- a/configure +++ b/configure @@ -180,7 +180,7 @@ if [[ "${PACKAGES}.x" != ".x" ]] ; then fi if [[ ${PACKAGES} = all ]] ; then - PACKAGES="zlib ninja zeromq f77zmq gmp ocaml docopt resultsFile bats" + PACKAGES="zlib ninja zeromq f77zmq gmp ocaml docopt resultsFile bats bse" fi @@ -354,12 +354,6 @@ echo " ||----w | " echo " || || " echo "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~" echo "" -echo "If you have PIP, you can install the Basis Set Exchange command-line tool:" -echo "" -echo " ./configure -i bse" -echo "" -echo "This will enable the usage of qp_basis to install extra basis sets." -echo "" echo "" printf "\e[m\n" diff --git a/data/basis/cc-pv5z_ecp_bfd b/data/basis/cc-pv5z_ecp_bfd index a19ce9d8..84b0300e 100644 --- a/data/basis/cc-pv5z_ecp_bfd +++ b/data/basis/cc-pv5z_ecp_bfd @@ -555,7 +555,7 @@ g 1 1.00 g 1 1.00 1 0.457496 1.000000 -MAGNESIUM +MAGNESIUM s 9 1.00 1 0.030975 0.165290 2 0.062959 0.506272 From 121799148faddaff922bc757488e675b8a9fcda6 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 29 Aug 2022 15:21:10 +0200 Subject: [PATCH 14/18] Fixed Dsyev failed with CSF --- .../diagonalization_hcsf_dressed.irp.f | 3 +- src/davidson/diagonalize_ci.irp.f | 62 ++++++++++++++----- 2 files changed, 49 insertions(+), 16 deletions(-) diff --git a/src/davidson/diagonalization_hcsf_dressed.irp.f b/src/davidson/diagonalization_hcsf_dressed.irp.f index 7aaaa842..a88330f6 100644 --- a/src/davidson/diagonalization_hcsf_dressed.irp.f +++ b/src/davidson/diagonalization_hcsf_dressed.irp.f @@ -1,4 +1,5 @@ -subroutine davidson_diag_h_csf(dets_in,u_in,dim_in,energies,sze,sze_csf,N_st,N_st_diag,Nint,dressing_state,converged) +subroutine davidson_diag_h_csf(dets_in, u_in, dim_in, energies, sze, sze_csf, & + N_st, N_st_diag, Nint, dressing_state,converged) use bitmasks implicit none BEGIN_DOC diff --git a/src/davidson/diagonalize_ci.irp.f b/src/davidson/diagonalize_ci.irp.f index 6930cc07..befd1907 100644 --- a/src/davidson/diagonalize_ci.irp.f +++ b/src/davidson/diagonalize_ci.irp.f @@ -68,13 +68,21 @@ END_PROVIDER do_csf = s2_eig .and. only_expected_s2 .and. csf_based - if (diag_algorithm == "Davidson") then + if (diag_algorithm == 'Davidson') then if (do_csf) then - if (sigma_vector_algorithm == 'det') then - call davidson_diag_H_csf(psi_det,CI_eigenvectors, & - size(CI_eigenvectors,1),CI_electronic_energy, & - N_det,N_csf,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged) +! if (sigma_vector_algorithm == 'det') then + call davidson_diag_H_csf (psi_det, & + CI_eigenvectors, & + size(CI_eigenvectors,1), & + CI_electronic_energy, & + N_det, & + N_csf, & + min(N_csf,N_states), & + min(N_csf,N_states_diag), & + N_int, & + 0, & + converged) ! else if (sigma_vector_algorithm == 'cfg') then ! call davidson_diag_H_csf(psi_det,CI_eigenvectors, & ! size(CI_eigenvectors,1),CI_electronic_energy, & @@ -82,11 +90,19 @@ END_PROVIDER ! else ! print *, irp_here ! stop 'bug' - endif +! endif else - call davidson_diag_HS2(psi_det,CI_eigenvectors, CI_s2, & - size(CI_eigenvectors,1),CI_electronic_energy, & - N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged) + call davidson_diag_HS2(psi_det, & + CI_eigenvectors, & + CI_s2, & + size(CI_eigenvectors,1), & + CI_electronic_energy, & + N_det, & + min(N_det,N_states), & + min(N_det,N_states_diag), & + N_int, & + 0, & + converged) endif integer :: N_states_diag_save @@ -107,9 +123,17 @@ END_PROVIDER CI_electronic_energy_tmp(1:N_states_diag_save) = CI_electronic_energy(1:N_states_diag_save) CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save) = CI_eigenvectors(1:N_det,1:N_states_diag_save) - call davidson_diag_H_csf(psi_det,CI_eigenvectors_tmp, & - size(CI_eigenvectors_tmp,1),CI_electronic_energy_tmp, & - N_det,N_csf,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged) + call davidson_diag_H_csf (psi_det, & + CI_eigenvectors_tmp, & + size(CI_eigenvectors_tmp,1), & + CI_electronic_energy_tmp, & + N_det, & + N_csf, & + min(N_csf,N_states), & + min(N_csf,N_states_diag), & + N_int, & + 0, & + converged) CI_electronic_energy(1:N_states_diag_save) = CI_electronic_energy_tmp(1:N_states_diag_save) CI_eigenvectors(1:N_det,1:N_states_diag_save) = CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save) @@ -127,9 +151,17 @@ END_PROVIDER CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save) = CI_eigenvectors(1:N_det,1:N_states_diag_save) CI_s2_tmp(1:N_states_diag_save) = CI_s2(1:N_states_diag_save) - call davidson_diag_HS2(psi_det,CI_eigenvectors_tmp, CI_s2_tmp, & - size(CI_eigenvectors_tmp,1),CI_electronic_energy_tmp, & - N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged) + call davidson_diag_HS2(psi_det, & + CI_eigenvectors_tmp, & + CI_s2_tmp, & + size(CI_eigenvectors_tmp,1), & + CI_electronic_energy_tmp, & + N_det, & + min(N_det,N_states), & + min(N_det,N_states_diag), & + N_int, & + 0, & + converged) CI_electronic_energy(1:N_states_diag_save) = CI_electronic_energy_tmp(1:N_states_diag_save) CI_eigenvectors(1:N_det,1:N_states_diag_save) = CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save) From 0a254628e5af2bd8f5dc50ed0aaef8dba738707d Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 21 Apr 2022 13:39:01 +0200 Subject: [PATCH 15/18] Update test values --- src/fci/40.fci.bats | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/fci/40.fci.bats b/src/fci/40.fci.bats index 1a0c5507..b8528e97 100644 --- a/src/fci/40.fci.bats +++ b/src/fci/40.fci.bats @@ -71,7 +71,7 @@ function run_stoch() { @test "HBO" { # 13.3144s [[ -n $TRAVIS ]] && skip qp set_file hbo.ezfio - run -100.214099486337 1.e-3 100000 + run -100.213 1.e-3 100000 } @test "H2O" { # 11.3727s @@ -89,7 +89,7 @@ function run_stoch() { @test "SO" { # 13.4952s [[ -n $TRAVIS ]] && skip qp set_file so.ezfio - run -26.0176563764039 1.e-3 100000 + run -26.014 5.e-3 100000 } @test "H2S" { # 13.6745s @@ -119,7 +119,7 @@ function run_stoch() { @test "SiH3" { # 15.99s [[ -n $TRAVIS ]] && skip qp set_file sih3.ezfio - run -5.57241217753818 5.e-4 100000 + run -5.572 1.e-3 100000 } @test "CH4" { # 16.1612s @@ -153,7 +153,7 @@ function run_stoch() { [[ -n $TRAVIS ]] && skip qp set_file n2.ezfio qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-60]" - run -109.287917088107 1.5e-3 100000 + run -109.288 2.e-3 100000 } @test "N2H4" { # 18.5006s From 058cf26ae4eac62d1de71c2e3db2de40e437cb70 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 21 Apr 2022 13:42:10 +0200 Subject: [PATCH 16/18] Update test values --- src/fci/40.fci.bats | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/fci/40.fci.bats b/src/fci/40.fci.bats index b8528e97..d890d586 100644 --- a/src/fci/40.fci.bats +++ b/src/fci/40.fci.bats @@ -42,7 +42,7 @@ function run_stoch() { [[ -n $TRAVIS ]] && skip qp set_file f2.ezfio qp set_frozen_core - run_stoch -199.304922384814 3.e-4 100000 + run_stoch -199.304922384814 3.e-3 100000 } @test "NH3" { # 10.6657s @@ -89,7 +89,7 @@ function run_stoch() { @test "SO" { # 13.4952s [[ -n $TRAVIS ]] && skip qp set_file so.ezfio - run -26.014 5.e-3 100000 + run -26.015 3.e-3 100000 } @test "H2S" { # 13.6745s @@ -146,7 +146,7 @@ function run_stoch() { [[ -n $TRAVIS ]] && skip qp set_file c2h2.ezfio qp set_mo_class --act="[1-30]" --del="[31-36]" - run -12.3685464085969 2.e-3 100000 + run -12.367 3.e-3 100000 } @test "N2" { # 18.0198s @@ -182,6 +182,6 @@ function run_stoch() { [[ -n $TRAVIS ]] && skip qp set_file hcn.ezfio qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-55]" - run -93.0777619629755 1.e-3 100000 + run -93.078 2.e-3 100000 } From d7424f50df6aa2fc0710f6908f7c6974c5b74809 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 29 Aug 2022 15:32:36 +0200 Subject: [PATCH 17/18] Fixing tests --- external/qp2-dependencies | 2 +- src/cisd/30.cisd.bats | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/external/qp2-dependencies b/external/qp2-dependencies index 90ee61f5..242151e0 160000 --- a/external/qp2-dependencies +++ b/external/qp2-dependencies @@ -1 +1 @@ -Subproject commit 90ee61f5041c7c94a0c605625a264860292813a0 +Subproject commit 242151e03d1d6bf042387226431d82d35845686a diff --git a/src/cisd/30.cisd.bats b/src/cisd/30.cisd.bats index 58d996f8..69b862b0 100644 --- a/src/cisd/30.cisd.bats +++ b/src/cisd/30.cisd.bats @@ -4,7 +4,7 @@ source $QP_ROOT/tests/bats/common.bats.sh source $QP_ROOT/quantum_package.rc function run() { - thresh=1.e-5 + thresh=2.e-5 test_exe cisd || skip qp edit --check qp set determinants n_states 2 From c8109a1f516b9e7e7f71ecbfe61c9f6386755e8a Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 29 Aug 2022 15:32:36 +0200 Subject: [PATCH 18/18] Fixing tests --- external/qp2-dependencies | 2 +- src/cisd/30.cisd.bats | 2 +- src/fci/40.fci.bats | 4 ++-- 3 files changed, 4 insertions(+), 4 deletions(-) diff --git a/external/qp2-dependencies b/external/qp2-dependencies index 90ee61f5..242151e0 160000 --- a/external/qp2-dependencies +++ b/external/qp2-dependencies @@ -1 +1 @@ -Subproject commit 90ee61f5041c7c94a0c605625a264860292813a0 +Subproject commit 242151e03d1d6bf042387226431d82d35845686a diff --git a/src/cisd/30.cisd.bats b/src/cisd/30.cisd.bats index 58d996f8..69b862b0 100644 --- a/src/cisd/30.cisd.bats +++ b/src/cisd/30.cisd.bats @@ -4,7 +4,7 @@ source $QP_ROOT/tests/bats/common.bats.sh source $QP_ROOT/quantum_package.rc function run() { - thresh=1.e-5 + thresh=2.e-5 test_exe cisd || skip qp edit --check qp set determinants n_states 2 diff --git a/src/fci/40.fci.bats b/src/fci/40.fci.bats index d890d586..4523d0e0 100644 --- a/src/fci/40.fci.bats +++ b/src/fci/40.fci.bats @@ -71,7 +71,7 @@ function run_stoch() { @test "HBO" { # 13.3144s [[ -n $TRAVIS ]] && skip qp set_file hbo.ezfio - run -100.213 1.e-3 100000 + run -100.213 1.5e-3 100000 } @test "H2O" { # 11.3727s @@ -167,7 +167,7 @@ function run_stoch() { [[ -n $TRAVIS ]] && skip qp set_file co2.ezfio qp set_mo_class --core="[1,2]" --act="[3-30]" --del="[31-42]" - run -187.970184372047 1.5e-3 100000 + run -187.970184372047 1.6e-3 100000 }