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* Changed native into SSE4.2 in gfortran.cfg * Fixed rm opam_installer * Fix configure * Improving scaling of pt2 with network * Router/dealer in qp_tunnel * Reduced size of qp2.png * Exclude temp files in tar * Introduce NO_CACHE in configure for daily test * Faster determinants in OCaml * We always give max 10k dets in qp_edit. Read-only if more * Fixed save_natorb * Fixing bug in qp_edit * Comments * Biblio (#61) * Biblio (#62) * Update biblio * Update paper * Journal missing in research.bib * Added paper * Fixed Pierre Francois * Checking number of electrons in MOs * Biblio (#64) * Update biblio * Update paper * Journal missing in research.bib * Added paper * Fixed Pierre Francois * 2 papers * Fixed 6-31G and quickstart (#65) * Fixed 6-31 basis sets * Bug in quickstart * Biblio (#66) * Bugfix (#67) * Fixing opam installation * Fixed 6-31 basis sets * Bug in quickstart * Use irpf90 v1.7.6 * Fix IRPF90 Path |
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.. | ||
ao_basis | ||
ao_one_e_ints | ||
ao_two_e_erf_ints | ||
ao_two_e_ints | ||
aux_quantities | ||
becke_numerical_grid | ||
bitmask | ||
casscf | ||
cipsi | ||
cis | ||
cisd | ||
davidson | ||
davidson_dressed | ||
davidson_undressed | ||
density_for_dft | ||
determinants | ||
dft_keywords | ||
dft_one_e | ||
dft_utils_in_r | ||
dft_utils_one_e | ||
dressing | ||
dummy | ||
electrons | ||
ezfio_files | ||
fci | ||
functionals | ||
generators_cas | ||
generators_fluid | ||
generators_full | ||
hartree_fock | ||
iterations | ||
kohn_sham | ||
kohn_sham_rs | ||
mo_basis | ||
mo_guess | ||
mo_one_e_ints | ||
mo_two_e_erf_ints | ||
mo_two_e_ints | ||
mpi | ||
nuclei | ||
perturbation | ||
pseudo | ||
psiref_cas | ||
psiref_utils | ||
scf_utils | ||
selectors_cassd | ||
selectors_full | ||
selectors_utils | ||
single_ref_method | ||
tools | ||
two_body_rdm | ||
utils | ||
zmq | ||
README.rst |
========================== The core modules of the QP ==========================