quantum_package/TODO

# qp_module

* Change travis test
* Mettre le fichier LIB

# Web/doc

* Creer une page web pas trop degueu et la mettre ici : http://lcpq.github.io/quantum_package
* Manu : README 
  * dm_for_dft
* prendre des bouts du src/README.rst  et en mettre partout 


# Exterieur

* Molden format : http://cheminf.cmbi.ru.nl/molden/molden_format.html
* Un module pour lire les integrales Moleculaires depuis un FCIDUMP
* Un module pour lire des integrales Atomiques (voir module de Mimi pour lire les AO Slater)


# Tests:

  * CIS
  * CISD
  * Multi-state
  * >1000 dets
  * Davidson 
  * Lapack
  * Extrapolation
  * DFT


# User doc:

  * qp_create_ezfio_from_xyz
  * qp_set_frozen_core 
  * qp_set_mo_class
  * qp_edit
  * qp_convert
  * Interfaces : molden/fcidump
  * Natural orbitals
  * Excited states
  * Parameters for Hartree-Fock
  * Parameters for Davidson
  * Running in parallel
  * Parameters for selection (Generators/selectors)

# Programmers doc:

  * Example  : Simple Hartree-Fock program from scratch
  * Examples : subroutine example_module

# Config file for Cray

# EZFIO sans fork
TODO 2018-12-21 00:49:08 +01:00			`# qp_module`

Fixed gitignore 2018-12-21 17:39:45 +01:00			`* Change travis test`
TODO 2018-12-21 00:49:08 +01:00			`* Mettre le fichier LIB`

			`# Web/doc`

			`* Creer une page web pas trop degueu et la mettre ici : http://lcpq.github.io/quantum_package`
Added @eginer's becke_numerical_grid 2018-12-18 18:14:17 +01:00			`* Manu : README`
			`* dm_for_dft`
poule au pot (#80) * added becke_numerical_grid/example.irp.f * added exemples for determinants and bitmask * added density_for_dft, dft_keywords and data_energy_and_density * added dft_utils_one_body * added dft_utils_two_body and it compilates * added script_CIPSI_RSH.sh * rm slave_cipsi * rm slave_cipsi * added dft_utils_two_body which works * added scf_utils * added slater_rules_mono_bielec.irp.f * remove integrals_bielec_erf * hatree_fock is ok with scf_utils * added kohn_sham_range_separated * added kohn_sham * cleaning lengthy variables * split the erf integrals * added README.rst in hf and ks 2018-12-21 18:16:18 +01:00			`* prendre des bouts du src/README.rst et en mettre partout`
TODO 2018-12-21 00:49:08 +01:00


			`# Exterieur`

Update todo 2018-12-18 18:33:01 +01:00			`* Molden format : http://cheminf.cmbi.ru.nl/molden/molden_format.html`
Fixed travis 2018-10-19 17:34:51 +02:00			`* Un module pour lire les integrales Moleculaires depuis un FCIDUMP`
			`* Un module pour lire des integrales Atomiques (voir module de Mimi pour lire les AO Slater)`

TODO 2018-12-21 00:49:08 +01:00
			`# Tests:`
Fixed travis 2018-10-19 17:34:51 +02:00
			`* CIS`
			`* CISD`
			`* Multi-state`
			`* >1000 dets`
			`* Davidson`
			`* Lapack`
			`* Extrapolation`
Added @eginer's becke_numerical_grid 2018-12-18 18:14:17 +01:00			`* DFT`
Fixed travis 2018-10-19 17:34:51 +02:00

TODO 2018-12-21 00:49:08 +01:00			`# User doc:`
Fixed travis 2018-10-19 17:34:51 +02:00
			`* qp_create_ezfio_from_xyz`
			`* qp_set_frozen_core`
			`* qp_set_mo_class`
			`* qp_edit`
			`* qp_convert`
			`* Interfaces : molden/fcidump`
			`* Natural orbitals`
			`* Excited states`
			`* Parameters for Hartree-Fock`
			`* Parameters for Davidson`
			`* Running in parallel`
			`* Parameters for selection (Generators/selectors)`

TODO 2018-12-21 00:49:08 +01:00			`# Programmers doc:`
Fixed travis 2018-10-19 17:34:51 +02:00
Fixed gitignore 2018-12-21 17:39:45 +01:00			`* Example : Simple Hartree-Fock program from scratch`
Removed dead code 2018-12-18 15:45:40 +01:00			`* Examples : subroutine example_module`
Nocurl (#75) * Documentation * Improved qp_set_frozen_core * Changed all ishft * New install script OK * Variable level shift in HF 2018-11-20 11:33:07 +01:00
TODO 2018-12-21 00:49:08 +01:00			`# Config file for Cray`
Removed dead code 2018-12-18 15:45:40 +01:00
TODO 2018-12-21 00:49:08 +01:00			`# EZFIO sans fork`
Updated documentation 2018-12-21 00:13:41 +01:00