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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-20 17:53:25 +02:00

Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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Anthony Scemama 2023-11-17 18:06:12 +01:00
commit a6b02cf59e
282 changed files with 195 additions and 56 deletions

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@ -127,6 +127,7 @@ def main(arguments):
l_repository = list(d_tmp.keys())
if l_repository == []:
l_result = []
l_plugins = []
else:
m_instance = ModuleHandler(l_repository)
l_plugins = [module for module in m_instance.l_module]

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@ -16,7 +16,8 @@ with gzip.open("$1", "rt") as f:
EOF
fi
else
command=$(which -a zcat | grep -v 'qp2/bin/' | head -1)
SCRIPTPATH="$( cd -- "$(dirname "$0")" >/dev/null 2>&1 ; pwd -P )"
command=$(which -a zcat | grep -v "$SCRIPTPATH/" | head -1)
exec $command $@
fi

12
configure vendored
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@ -195,7 +195,7 @@ if [[ "${PACKAGES}.x" != ".x" ]] ; then
fi
if [[ ${PACKAGES} = all ]] ; then
PACKAGES="zlib ninja zeromq f77zmq gmp ocaml docopt resultsFile bats trexio qmckl"
PACKAGES="zlib ninja zeromq f77zmq gmp ocaml docopt resultsFile bats trexio"
fi
@ -402,11 +402,11 @@ if [[ ${TREXIO} = $(not_found) ]] ; then
fail
fi
QMCKL=$(find_lib -lqmckl)
if [[ ${QMCKL} = $(not_found) ]] ; then
error "QMCkl (qmckl | qmckl-intel) is not installed."
fail
fi
#QMCKL=$(find_lib -lqmckl)
#if [[ ${QMCKL} = $(not_found) ]] ; then
# error "QMCkl (qmckl | qmckl-intel) is not installed."
# fail
#fi
F77ZMQ=$(find_lib -lzmq -lf77zmq -lpthread)
if [[ ${F77ZMQ} = $(not_found) ]] ; then

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@ -32,7 +32,7 @@ export PYTHONPATH=$(qp_prepend_export "PYTHONPATH" "${QP_EZFIO}/Python":"${QP_PY
export PATH=$(qp_prepend_export "PATH" "${QP_PYTHON}":"${QP_ROOT}"/bin:"${QP_ROOT}"/ocaml)
export LD_LIBRARY_PATH=$(qp_prepend_export "LD_LIBRARY_PATH" "${QP_ROOT}"/lib)
export LD_LIBRARY_PATH=$(qp_prepend_export "LD_LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64)
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 = "
* N_int_number : int
determinants_n_int
1 : 30
N_int > 30
1 : 128
N_int > 128
* Det_number : int
determinants_n_det

1
plugins/.gitignore vendored
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@ -1,2 +1 @@
*

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@ -12,7 +12,7 @@ This basis set correction relies mainy on :
When HF is a qualitative representation of the electron pairs (i.e. weakly correlated systems), such an approach for \mu(r) is OK.
See for instance JPCL, 10, 2931-2937 (2019) for typical flavours of the results.
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.
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).
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).
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.
+) 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 @@
grad_rho_a(1:3) = one_e_dm_and_grad_alpha_in_r(1:3,ipoint,istate)
grad_rho_b(1:3) = one_e_dm_and_grad_beta_in_r(1:3,ipoint,istate)
if(mu_of_r_potential == "cas_ful")then
if(mu_of_r_potential == "cas_full")then
! You take the on-top of the CAS wave function which is computed with mu(r)
on_top = on_top_cas_mu_r(ipoint,istate)
else
@ -101,7 +101,7 @@
grad_rho_a(1:3) = one_e_dm_and_grad_alpha_in_r(1:3,ipoint,istate)
grad_rho_b(1:3) = one_e_dm_and_grad_beta_in_r(1:3,ipoint,istate)
if(mu_of_r_potential == "cas_ful")then
if(mu_of_r_potential == "cas_full")then
! You take the on-top of the CAS wave function which is computed with mu(r)
on_top = on_top_cas_mu_r(ipoint,istate)
else
@ -163,7 +163,7 @@
grad_rho_a(1:3) = one_e_dm_and_grad_alpha_in_r(1:3,ipoint,istate)
grad_rho_b(1:3) = one_e_dm_and_grad_beta_in_r(1:3,ipoint,istate)
if(mu_of_r_potential == "cas_ful")then
if(mu_of_r_potential == "cas_full")then
! You take the on-top of the CAS wave function which is computed with mu(r)
on_top = on_top_cas_mu_r(ipoint,istate)
else

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@ -4,8 +4,8 @@ subroutine print_basis_correction
provide mu_average_prov
if(mu_of_r_potential.EQ."hf")then
provide ecmd_lda_mu_of_r ecmd_pbe_ueg_mu_of_r
else if(mu_of_r_potential.EQ."cas_ful".or.mu_of_r_potential.EQ."cas_truncated")then
provide ecmd_lda_mu_of_r ecmd_pbe_ueg_mu_of_r
else if(mu_of_r_potential.EQ."cas_full".or.mu_of_r_potential.EQ."cas_truncated")then
provide ecmd_lda_mu_of_r ecmd_pbe_ueg_mu_of_r
provide ecmd_pbe_on_top_mu_of_r ecmd_pbe_on_top_su_mu_of_r
endif
@ -25,7 +25,7 @@ subroutine print_basis_correction
if(mu_of_r_potential.EQ."hf")then
print*, ''
print*,'Using a HF-like two-body density to define mu(r)'
print*,'This assumes that HF is a qualitative representation of the wave function '
print*,'This assumes that HF is a qualitative representation of the wave function '
print*,'********************************************'
print*,'Functionals more suited for weak correlation'
print*,'********************************************'
@ -38,10 +38,10 @@ subroutine print_basis_correction
write(*, '(A29,X,I3,X,A3,X,F16.10)') ' ECMD PBE-UEG , state ',istate,' = ',ecmd_pbe_ueg_mu_of_r(istate)
enddo
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
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
print*, ''
print*,'Using a CAS-like two-body density to define mu(r)'
print*,'This assumes that the CAS is a qualitative representation of the wave function '
print*,'This assumes that the CAS is a qualitative representation of the wave function '
print*,'********************************************'
print*,'Functionals more suited for weak correlation'
print*,'********************************************'
@ -56,14 +56,14 @@ subroutine print_basis_correction
print*,''
print*,'********************************************'
print*,'********************************************'
print*,'+) PBE-on-top Ecmd functional : JCP, 152, 174104 (2020) '
print*,'+) PBE-on-top Ecmd functional : JCP, 152, 174104 (2020) '
print*,'PBE at mu=0, extrapolated ontop pair density at large mu, usual spin-polarization'
do istate = 1, N_states
write(*, '(A29,X,I3,X,A3,X,F16.10)') ' ECMD PBE-OT , state ',istate,' = ',ecmd_pbe_on_top_mu_of_r(istate)
enddo
print*,''
print*,'********************************************'
print*,'+) PBE-on-top no spin polarization Ecmd functional : JCP, 152, 174104 (2020)'
print*,'+) PBE-on-top no spin polarization Ecmd functional : JCP, 152, 174104 (2020)'
print*,'PBE at mu=0, extrapolated ontop pair density at large mu, and ZERO SPIN POLARIZATION'
do istate = 1, N_states
write(*, '(A29,X,I3,X,A3,X,F16.10)') ' ECMD SU-PBE-OT , state ',istate,' = ',ecmd_pbe_on_top_su_mu_of_r(istate)

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