Anthony Scemama 8b22e38c9c Develop (#15) ... * 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 * Add print_ci_vector in tools (#11) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Merge develop-toto and manus (#12) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors * Develop toto (#13) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors * Develop manus (#14) * 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 * Changed python into python2 * from_xyz suppressed * Cleaning repo * Update README.md * Update README.md * Contributors * Update GITHUB.md * bibtex		2019-03-07 16:29:06 +01:00
..
.gitignore	Develop (#15)	2019-03-07 16:29:06 +01:00
cis.rst	Warnings in documentation	2019-01-29 17:09:08 +01:00
cisd.rst	Folder -> directory	2019-01-29 23:10:00 +01:00
diagonalize_h.rst	Folder -> directory	2019-01-29 23:10:00 +01:00
fci.rst	Develop (#15)	2019-03-07 16:29:06 +01:00
fcidump.rst	Folder -> directory	2019-01-29 23:10:00 +01:00
four_idx_transform.rst	Folder -> directory	2019-01-29 23:10:00 +01:00
ks_scf.rst	Included documentation	2019-01-25 14:54:38 +01:00
molden.rst	Develop (#15)	2019-03-07 16:29:06 +01:00
print_ci_vectors.rst	Develop (#15)	2019-03-07 16:29:06 +01:00
print_e_conv.rst	Included documentation	2019-01-25 14:54:38 +01:00
print_wf.rst	Folder -> directory	2019-01-29 23:10:00 +01:00
pt2.rst	Folder -> directory	2019-01-29 23:10:00 +01:00
rs_ks_scf.rst	Included documentation	2019-01-25 14:54:38 +01:00
save_natorb.rst	Folder -> directory	2019-01-29 23:10:00 +01:00
save_one_e_dm.rst	Folder -> directory	2019-01-29 23:10:00 +01:00
save_ortho_mos.rst	Included documentation	2019-01-25 14:54:38 +01:00
scf.rst	Included documentation	2019-01-25 14:54:38 +01:00
write_integrals_erf.rst	Warnings in documentation	2019-01-29 17:09:08 +01:00