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Quantum Monte Carlo Kernel Library
License: BSD 3-Clause "New" or "Revised" License
This project forked from v1j4y/qmckl
Quantum Monte Carlo Kernel Library
License: BSD 3-Clause "New" or "Revised" License
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
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:
src
block codemake 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
.
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