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https://github.com/QuantumPackage/qp2.git
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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commit
4af93d7452
@ -35,6 +35,12 @@ https://arxiv.org/abs/1902.08154
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* [Download the latest release](http://github.com/QuantumPackage/qp2/releases)
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* [Read the documentation](https://quantum-package.readthedocs.io)
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# Discussion list
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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` .
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You can also look over its [archives](https://groupes.renater.fr/sympa/arc/quantum_package).
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# Build status
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* Master [](https://travis-ci.org/QuantumPackage/qp2)
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8
configure
vendored
8
configure
vendored
@ -180,7 +180,7 @@ if [[ "${PACKAGES}.x" != ".x" ]] ; then
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fi
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if [[ ${PACKAGES} = all ]] ; then
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PACKAGES="zlib ninja zeromq f77zmq gmp ocaml docopt resultsFile bats"
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PACKAGES="zlib ninja zeromq f77zmq gmp ocaml docopt resultsFile bats bse"
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fi
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@ -354,12 +354,6 @@ echo " ||----w | "
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echo " || || "
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echo "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~"
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echo ""
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echo "If you have PIP, you can install the Basis Set Exchange command-line tool:"
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echo ""
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echo " ./configure -i bse"
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echo ""
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echo "This will enable the usage of qp_basis to install extra basis sets."
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echo ""
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echo ""
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printf "\e[m\n"
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@ -555,7 +555,7 @@ g 1 1.00
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g 1 1.00
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1 0.457496 1.000000
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MAGNESIUM
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MAGNESIUM
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s 9 1.00
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1 0.030975 0.165290
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2 0.062959 0.506272
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@ -4,7 +4,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
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source $QP_ROOT/quantum_package.rc
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function run() {
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thresh=1.e-5
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thresh=2.e-5
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test_exe cisd || skip
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qp edit --check
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qp set determinants n_states 2
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@ -1,4 +1,5 @@
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subroutine davidson_diag_h_csf(dets_in,u_in,dim_in,energies,sze,sze_csf,N_st,N_st_diag,Nint,dressing_state,converged)
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subroutine davidson_diag_h_csf(dets_in, u_in, dim_in, energies, sze, sze_csf, &
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N_st, N_st_diag, Nint, dressing_state,converged)
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use bitmasks
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implicit none
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BEGIN_DOC
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@ -68,13 +68,21 @@ END_PROVIDER
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do_csf = s2_eig .and. only_expected_s2 .and. csf_based
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if (diag_algorithm == "Davidson") then
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if (diag_algorithm == 'Davidson') then
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if (do_csf) then
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if (sigma_vector_algorithm == 'det') then
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call davidson_diag_H_csf(psi_det,CI_eigenvectors, &
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size(CI_eigenvectors,1),CI_electronic_energy, &
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N_det,N_csf,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged)
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! if (sigma_vector_algorithm == 'det') then
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call davidson_diag_H_csf (psi_det, &
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CI_eigenvectors, &
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size(CI_eigenvectors,1), &
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CI_electronic_energy, &
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N_det, &
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N_csf, &
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min(N_csf,N_states), &
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min(N_csf,N_states_diag), &
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N_int, &
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0, &
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converged)
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! else if (sigma_vector_algorithm == 'cfg') then
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! call davidson_diag_H_csf(psi_det,CI_eigenvectors, &
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! size(CI_eigenvectors,1),CI_electronic_energy, &
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@ -82,11 +90,19 @@ END_PROVIDER
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! else
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! print *, irp_here
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! stop 'bug'
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endif
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! endif
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else
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call davidson_diag_HS2(psi_det,CI_eigenvectors, CI_s2, &
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size(CI_eigenvectors,1),CI_electronic_energy, &
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N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged)
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call davidson_diag_HS2(psi_det, &
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CI_eigenvectors, &
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CI_s2, &
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size(CI_eigenvectors,1), &
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CI_electronic_energy, &
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N_det, &
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min(N_det,N_states), &
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min(N_det,N_states_diag), &
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N_int, &
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0, &
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converged)
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endif
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integer :: N_states_diag_save
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@ -107,9 +123,17 @@ END_PROVIDER
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CI_electronic_energy_tmp(1:N_states_diag_save) = CI_electronic_energy(1:N_states_diag_save)
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CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save) = CI_eigenvectors(1:N_det,1:N_states_diag_save)
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call davidson_diag_H_csf(psi_det,CI_eigenvectors_tmp, &
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size(CI_eigenvectors_tmp,1),CI_electronic_energy_tmp, &
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N_det,N_csf,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged)
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call davidson_diag_H_csf (psi_det, &
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CI_eigenvectors_tmp, &
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size(CI_eigenvectors_tmp,1), &
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CI_electronic_energy_tmp, &
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N_det, &
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N_csf, &
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min(N_csf,N_states), &
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min(N_csf,N_states_diag), &
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N_int, &
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0, &
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converged)
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CI_electronic_energy(1:N_states_diag_save) = CI_electronic_energy_tmp(1:N_states_diag_save)
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CI_eigenvectors(1:N_det,1:N_states_diag_save) = CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save)
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@ -127,9 +151,17 @@ END_PROVIDER
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CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save) = CI_eigenvectors(1:N_det,1:N_states_diag_save)
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CI_s2_tmp(1:N_states_diag_save) = CI_s2(1:N_states_diag_save)
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call davidson_diag_HS2(psi_det,CI_eigenvectors_tmp, CI_s2_tmp, &
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size(CI_eigenvectors_tmp,1),CI_electronic_energy_tmp, &
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N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged)
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call davidson_diag_HS2(psi_det, &
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CI_eigenvectors_tmp, &
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CI_s2_tmp, &
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size(CI_eigenvectors_tmp,1), &
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CI_electronic_energy_tmp, &
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N_det, &
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min(N_det,N_states), &
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min(N_det,N_states_diag), &
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N_int, &
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0, &
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converged)
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CI_electronic_energy(1:N_states_diag_save) = CI_electronic_energy_tmp(1:N_states_diag_save)
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CI_eigenvectors(1:N_det,1:N_states_diag_save) = CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save)
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@ -40,7 +40,14 @@ function run_stoch() {
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run_stoch -49.14097596 0.0001 10000
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}
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@test "NH3" { # 0:00:11
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@test "F2" { # 4.07m
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[[ -n $TRAVIS ]] && skip
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qp set_file f2.ezfio
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qp set_frozen_core
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run_stoch -199.307512211742 0.002 100000
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}
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@test "NH3" { # 10.6657s
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qp set_file nh3.ezfio
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qp set_mo_class --core="[1-4]" --act="[5-72]"
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run -56.24474908 1.e-5 10000
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@ -179,10 +186,3 @@ function run_stoch() {
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run_stoch -93.0980746734051 5.e-4 50000
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}
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@test "F2" { # 0:03:34
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[[ -n $TRAVIS ]] && skip
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qp set_file f2.ezfio
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qp set_frozen_core
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run_stoch -199.307512211742 0.002 100000
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}
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