mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-26 21:33:30 +01:00
49e9488f62
* 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 |
||
|---|---|---|
| .. | ||
| exc_max.irp.f | ||
| EZFIO.cfg | ||
| NEED | ||
| pert_single.irp.f | ||
| perturbation.irp.f | ||
| perturbation.template.f | ||
| pt2_equations.irp.f | ||
| README.rst | ||
| selection.irp.f | ||
| var_pt2_ratio_provider.irp.f | ||
============
perturbation
============
All subroutines in ``*.irp.f`` starting with `pt2_` in the current directory are
perturbation computed using the routine `i_H_psi`. Other cases are not allowed.
The arguments of the `pt2_` are always:
.. code-block:: fortran
subroutine pt2_...( &
psi_ref, &
psi_ref_coefs, &
E_refs, &
det_pert, &
c_pert, &
e_2_pert, &
H_pert_diag, &
Nint, &
Ndet, &
N_st )
integer , intent(in) :: Nint,Ndet,N_st
integer(bit_kind), intent(in) :: psi_ref(Nint,2,Ndet)
double precision , intent(in) :: psi_ref_coefs(Ndet,N_st)
double precision , intent(in) :: E_refs(N_st)
integer(bit_kind), intent(in) :: det_pert(Nint,2)
double precision , intent(out) :: c_pert(N_st),e_2_pert(N_st),H_pert_diag
`psi_ref`
bitstring of the determinants present in the various `N_st` states
`psi_ref_coefs`
coefficients of the determinants on the various `N_st` states
`E_refs`
Energy of the various `N_st` states
`det_pert`
Perturber determinant
`c_pert`
Perturbative coefficients for the various states
`e_2_pert`
Perturbative energetic contribution for the various states
`H_pert_diag`
Diagonal |H| matrix element of the perturber
`Nint`
Should be equal to `N_int`
`Ndet`
Number of determinants `i` in |Psi| on which we apply <det_pert | |H| | `i`>
`N_st`
Number of states