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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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@ -127,6 +127,7 @@ def main(arguments):
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l_repository = list(d_tmp.keys())
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if l_repository == []:
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l_result = []
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l_plugins = []
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else:
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m_instance = ModuleHandler(l_repository)
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l_plugins = [module for module in m_instance.l_module]
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3
bin/zcat
3
bin/zcat
@ -16,7 +16,8 @@ with gzip.open("$1", "rt") as f:
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EOF
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fi
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else
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command=$(which -a zcat | grep -v 'qp2/bin/' | head -1)
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SCRIPTPATH="$( cd -- "$(dirname "$0")" >/dev/null 2>&1 ; pwd -P )"
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command=$(which -a zcat | grep -v "$SCRIPTPATH/" | head -1)
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exec $command $@
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fi
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12
configure
vendored
12
configure
vendored
@ -195,7 +195,7 @@ if [[ "${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 trexio qmckl"
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PACKAGES="zlib ninja zeromq f77zmq gmp ocaml docopt resultsFile bats trexio"
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fi
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@ -402,11 +402,11 @@ if [[ ${TREXIO} = $(not_found) ]] ; then
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fail
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fi
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QMCKL=$(find_lib -lqmckl)
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if [[ ${QMCKL} = $(not_found) ]] ; then
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error "QMCkl (qmckl | qmckl-intel) is not installed."
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fail
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fi
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#QMCKL=$(find_lib -lqmckl)
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#if [[ ${QMCKL} = $(not_found) ]] ; then
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# error "QMCkl (qmckl | qmckl-intel) is not installed."
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# fail
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#fi
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F77ZMQ=$(find_lib -lzmq -lf77zmq -lpthread)
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if [[ ${F77ZMQ} = $(not_found) ]] ; then
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@ -32,7 +32,7 @@ export PYTHONPATH=$(qp_prepend_export "PYTHONPATH" "${QP_EZFIO}/Python":"${QP_PY
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export PATH=$(qp_prepend_export "PATH" "${QP_PYTHON}":"${QP_ROOT}"/bin:"${QP_ROOT}"/ocaml)
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export LD_LIBRARY_PATH=$(qp_prepend_export "LD_LIBRARY_PATH" "${QP_ROOT}"/lib)
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export LD_LIBRARY_PATH=$(qp_prepend_export "LD_LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64)
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export LIBRARY_PATH=$(qp_prepend_export "LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64)
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@ -154,8 +154,8 @@ let input_ezfio = "
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* N_int_number : int
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determinants_n_int
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1 : 30
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N_int > 30
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1 : 128
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N_int > 128
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* Det_number : int
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determinants_n_det
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1
plugins/.gitignore
vendored
1
plugins/.gitignore
vendored
@ -1,2 +1 @@
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*
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@ -12,7 +12,7 @@ This basis set correction relies mainy on :
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When HF is a qualitative representation of the electron pairs (i.e. weakly correlated systems), such an approach for \mu(r) is OK.
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See for instance JPCL, 10, 2931-2937 (2019) for typical flavours of the results.
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Thanks to the trivial nature of such a two-body rdm, the equation (22) of J. Chem. Phys. 149, 194301 (2018) can be rewritten in a very efficient way, and therefore the limiting factor of such an approach is the AO->MO four-index transformation of the two-electron integrals.
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b) "mu_of_r_potential = cas_ful" uses the two-body rdm of CAS-like wave function (i.e. linear combination of Slater determinants developped in an active space with the MOs stored in the EZFIO folder).
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b) "mu_of_r_potential = cas_full" uses the two-body rdm of CAS-like wave function (i.e. linear combination of Slater determinants developped in an active space with the MOs stored in the EZFIO folder).
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If the CAS is properly chosen (i.e. the CAS-like wave function qualitatively represents the wave function of the systems), then such an approach is OK for \mu(r) even in the case of strong correlation.
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+) The use of DFT correlation functionals with multi-determinant reference (Ecmd). These functionals are originally defined in the RS-DFT framework (see for instance Theor. Chem. Acc.114, 305(2005)) and design to capture short-range correlation effects. A important quantity arising in the Ecmd is the exact on-top pair density of the system, and the main differences of approximated Ecmd relies on different approximations for the exact on-top pair density.
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@ -39,7 +39,7 @@
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grad_rho_a(1:3) = one_e_dm_and_grad_alpha_in_r(1:3,ipoint,istate)
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grad_rho_b(1:3) = one_e_dm_and_grad_beta_in_r(1:3,ipoint,istate)
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if(mu_of_r_potential == "cas_ful")then
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if(mu_of_r_potential == "cas_full")then
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! You take the on-top of the CAS wave function which is computed with mu(r)
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on_top = on_top_cas_mu_r(ipoint,istate)
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else
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@ -101,7 +101,7 @@
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grad_rho_a(1:3) = one_e_dm_and_grad_alpha_in_r(1:3,ipoint,istate)
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grad_rho_b(1:3) = one_e_dm_and_grad_beta_in_r(1:3,ipoint,istate)
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if(mu_of_r_potential == "cas_ful")then
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if(mu_of_r_potential == "cas_full")then
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! You take the on-top of the CAS wave function which is computed with mu(r)
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on_top = on_top_cas_mu_r(ipoint,istate)
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else
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@ -163,7 +163,7 @@
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grad_rho_a(1:3) = one_e_dm_and_grad_alpha_in_r(1:3,ipoint,istate)
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grad_rho_b(1:3) = one_e_dm_and_grad_beta_in_r(1:3,ipoint,istate)
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if(mu_of_r_potential == "cas_ful")then
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if(mu_of_r_potential == "cas_full")then
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! You take the on-top of the CAS wave function which is computed with mu(r)
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on_top = on_top_cas_mu_r(ipoint,istate)
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else
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@ -4,7 +4,7 @@ subroutine print_basis_correction
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provide mu_average_prov
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if(mu_of_r_potential.EQ."hf")then
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provide ecmd_lda_mu_of_r ecmd_pbe_ueg_mu_of_r
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else if(mu_of_r_potential.EQ."cas_ful".or.mu_of_r_potential.EQ."cas_truncated")then
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else if(mu_of_r_potential.EQ."cas_full".or.mu_of_r_potential.EQ."cas_truncated")then
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provide ecmd_lda_mu_of_r ecmd_pbe_ueg_mu_of_r
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provide ecmd_pbe_on_top_mu_of_r ecmd_pbe_on_top_su_mu_of_r
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endif
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@ -38,7 +38,7 @@ subroutine print_basis_correction
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write(*, '(A29,X,I3,X,A3,X,F16.10)') ' ECMD PBE-UEG , state ',istate,' = ',ecmd_pbe_ueg_mu_of_r(istate)
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enddo
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else if(mu_of_r_potential.EQ."cas_ful".or.mu_of_r_potential.EQ."cas_truncated".or.mu_of_r_potential.EQ."pure_act")then
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else if(mu_of_r_potential.EQ."cas_full".or.mu_of_r_potential.EQ."cas_truncated".or.mu_of_r_potential.EQ."pure_act")then
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print*, ''
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print*,'Using a CAS-like two-body density to define mu(r)'
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print*,'This assumes that the CAS is a qualitative representation of the wave function '
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