gianfree / qmckl Goto Github PK

For now we will cheat a bit.
The idea is to have something like

qmckl_exit_bubu qmckl_compute_function_bubu( args,) {

#IFDEF HAVE_HPC
return qmckl_compute_function_bubu_hpc(.....);
#else
return qmckl_compute_function_bubu_doc(....);
#endif 
}

but then you need to create 2 functions: _doc and the _hpc functions. You need to create the prototype with the #+CALL command in the org file. It takes some arguments, specifically table=<use_the_same_table, and the fname=<use the correct name _doc or _hpc

The other root can be make some private functions, for which you do not generate the header using org mode, but you write it by hand.

Functions to convert:

• qmckl_compute_factor_ee_f
• qmckl_compute_factor_en_f
• qmckl_compute_een_rescaled_n_f
• qmckl_compute_dim_cord_vect_f
• qmckl_compute_lkpm_combined_index_f
• qmckl_compute_tmp_c_f
• qmckl_compute_dtmp_c_f
• #4
• qmckl_compute_een_rescaled_e_f
• qmckl_compute_factor_een_f
• qmckl_compute_factor_een_deriv_e_f
• qmckl_compute_factor_een_naive_f
• qmckl_compute_factor_een_deriv_e_naive_f

Process:

• create a src block code
• remove the interface for fortran
• change the code
• make check

BOH

To be reviewed

• qmckl_compute_factor_ee_deriv_e_f
• qmckl_compute_factor_en_deriv_e_f
• qmckl_compute_factor_een_rescaled_e_deriv_e_f
• qmckl_compute_factor_een_rescaled_n_deriv_e_f

The 3d array ee_distance_rescaled(walk_num, elec_num, elec_num) in Fortran is transformed into a 1d array in C.

The error should be around line 1647 of org/qmckl_jastrow.org.