From c429ed483a7f05db00df06b8597b9f8a3087fbf3 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 4 Jul 2022 15:20:15 +0200 Subject: [PATCH 1/7] 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 2/7] 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 3/7] 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 4/7] 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 5/7] 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 6/7] 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 7/7] 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 }