QMCPACK Module

For multi-state calculations, to extract state 2 use:

`` QP_STATE=2 qp_run save_for_qmcpack x.ezfio `` (state 1 is the ground state).

Documentation

ao_pseudo_grid: Grid points for f(|r-r_A|) = int Y_{lm}^{C} (|r-r_C|, Omega_C) chi_i^{A} (r-r_A) dOmega_C .br <img src="http://latex.codecogs.com/gif.latex?f(|r-r_A|)&space;=&space;int&space;Y_{lm}^{C}&space;(|r-r_C|,&space;Omega_C)&space;chi_i^{A}&space;(r-r_A)&space;dOmega_C" title="f(|r-r_A|) = int Y_{lm}^{C} (|r-r_C|, Omega_C) chi_i^{A} (r-r_A) dOmega_C" />
mo_pseudo_grid: Grid points for f(|r-r_A|) = int Y_{lm}^{C} (|r-r_C|, Omega_C) phi_i^{A} (r-r_A) dOmega_C .br <img src="http://latex.codecogs.com/gif.latex?f(|r-r_A|)&space;=&space;int&space;Y_{lm}^{C}&space;(|r-r_C|,&space;Omega_C)&space;chi_i^{A}&space;(r-r_A)&space;dOmega_C" title="f(|r-r_A|) = int Y_{lm}^{C} (|r-r_C|, Omega_C) chi_i^{A} (r-r_A) dOmega_C" />
save_for_qmc: Undocumented
test_pseudo_grid_ao: Undocumented
write_pseudopotential: Write the pseudo_potential into the EZFIO file

ao_pseudo_grid: Grid points for f(|r-r_A|) = int Y_{lm}^{C} (|r-r_C|, Omega_C) chi_i^{A} (r-r_A) dOmega_C .br <img src="http://latex.codecogs.com/gif.latex?f(|r-r_A|)&space;=&space;int&space;Y_{lm}^{C}&space;(|r-r_C|,&space;Omega_C)&space;chi_i^{A}&space;(r-r_A)&space;dOmega_C" title="f(|r-r_A|) = int Y_{lm}^{C} (|r-r_C|, Omega_C) chi_i^{A} (r-r_A) dOmega_C" />
compute_energy: Compute an energy when a threshold is applied
e_curve: Undocumented
mo_pseudo_grid: Grid points for f(|r-r_A|) = int Y_{lm}^{C} (|r-r_C|, Omega_C) phi_i^{A} (r-r_A) dOmega_C .br <img src="http://latex.codecogs.com/gif.latex?f(|r-r_A|)&space;=&space;int&space;Y_{lm}^{C}&space;(|r-r_C|,&space;Omega_C)&space;chi_i^{A}&space;(r-r_A)&space;dOmega_C" title="f(|r-r_A|) = int Y_{lm}^{C} (|r-r_C|, Omega_C) chi_i^{A} (r-r_A) dOmega_C" />
save_for_qmc: Undocumented
test_pseudo_grid_ao: Undocumented
write_pseudopotential: Write the pseudo_potential into the EZFIO file