qp2/TODO

# qpsh
 
* Faire que le slave de Hartree-fock est le calcul des integrales AO en parallele

# Exterieur

* 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)
* Format Fchk (gaussian)

# Tests:

* Extrapolation
* DFT


# User doc:

  * Mettre le mp2 comme exercice
  * Interfaces : molden/fcidump

# Programmers doc:

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

# enleverle psi_det_size for all complicated stuffs with dimension of psi_coef

# Config file for Cray

# Documentation de /etc

Ajouter les symetries dans devel

IMPORTANT:

Davidson Diagonalization
------------------------

 Not enough memory: aborting in davidson_diag_hjj_sjj


qp man does not find the programs in external plugins
Initial commit 2019-01-25 11:39:31 +01:00			`# qpsh`

			`* Faire que le slave de Hartree-fock est le calcul des integrales AO en parallele`

			`# Exterieur`

			`* 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)`
			`* Format Fchk (gaussian)`

			`# Tests:`

			`* Extrapolation`
			`* DFT`


			`# User doc:`

			`* Mettre le mp2 comme exercice`
			`* Interfaces : molden/fcidump`

			`# Programmers doc:`

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

state average works 2019-10-25 17:31:09 +02:00			`# enleverle psi_det_size for all complicated stuffs with dimension of psi_coef`

Initial commit 2019-01-25 11:39:31 +01:00			`# Config file for Cray`

			`# Documentation de /etc`

Included documentation 2019-01-25 14:54:22 +01:00			`Ajouter les symetries dans devel`
Error messages 2019-02-04 13:14:57 +01:00
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 2019-02-22 19:19:58 +01:00			`IMPORTANT:`

			`Davidson Diagonalization`
			`------------------------`

			`Not enough memory: aborting in davidson_diag_hjj_sjj`
added swap_mos.irp.f 2019-03-11 12:22:44 +01:00

			`qp man does not find the programs in external plugins`