mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-22 03:23:29 +01:00
c65ecce327
* modified printing for rpt2 * Comment * Fixed plugins * Scripting for functionals * Documentation * Develop (#10) * fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison * some modifs * modified gfortran_debug.cfg * fixed automatization of functionals * modified e_xc_general.irp.f * minor modifs in ref_bitmask.irp.f * modifying functionals * rs_ks_scf and ks_scf compiles with the automatic handling of functionals * removed prints * fixed configure * fixed the new functionals * Merge toto * modified automatic functionals
44 lines
798 B
Plaintext
44 lines
798 B
Plaintext
_build
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element_create_db
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element_create_db.byte
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ezfio.ml
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.gitignore
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Git.ml
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Input_ao_one_e_ints.ml
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Input_ao_two_e_erf_ints.ml
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Input_ao_two_e_ints.ml
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Input_auto_generated.ml
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Input_becke_numerical_grid.ml
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Input_champ.ml
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Input_davidson.ml
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Input_density_for_dft.ml
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Input_determinants.ml
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Input_dft_keywords.ml
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Input_dft_mu_of_r.ml
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Input_dressing.ml
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Input_ijkl_ints_in_r3.ml
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Input_mo_one_e_ints.ml
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Input_mo_two_e_erf_ints.ml
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Input_mo_two_e_ints.ml
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Input_mu_of_r_ints.ml
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Input_mu_of_r.ml
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Input_nuclei.ml
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Input_perturbation.ml
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Input_pseudo.ml
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Input_rsdft_ecmd.ml
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Input_scf_utils.ml
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Input_two_body_dm.ml
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qp_create_ezfio
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qp_create_ezfio.native
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qp_edit
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qp_edit.ml
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qp_edit.native
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qp_print_basis
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qp_print_basis.native
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qp_run
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qp_run.native
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qp_set_mo_class
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qp_set_mo_class.native
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qptypes_generator.byte
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Qptypes.ml
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