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joguenzl 2023-06-05 16:21:09 +02:00
parent d26d33347b
commit a8fec4d6c7
1 changed files with 30 additions and 16 deletions
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@ -42,7 +42,6 @@ typedef int32_t trexio_exit_code;
#include "config.h"
#endif
#define _USE_MATH_DEFINES
#include <math.h>
#include <pthread.h>
#include <assert.h>
@ -5818,6 +5817,7 @@ trexio_convert_nao_radius_32 (const float r, const float* const grid_r, float* c
{
if (r < 0) return TREXIO_INVALID_ARG_1;
if (grid_r == NULL) return TREXIO_INVALID_ARG_2;
if (log_r_out == NULL) return TREXIO_INVALID_ARG_3;
*log_r_out = log(r / grid_r[0]) / log(grid_r[1] / grid_r[0]);
@ -5829,6 +5829,7 @@ trexio_convert_nao_radius_64 (const double r, const double* const grid_r, double
{
if (r < 0) return TREXIO_INVALID_ARG_1;
if (grid_r == NULL) return TREXIO_INVALID_ARG_2;
if (log_r_out == NULL) return TREXIO_INVALID_ARG_3;
*log_r_out = log(r / grid_r[0]) / log(grid_r[1] / grid_r[0]);
@ -5840,6 +5841,7 @@ trexio_convert_nao_radius_py (const double r, double* grid_r, int32_t n_grid, do
{
if (r < 0) return TREXIO_INVALID_ARG_1;
if (grid_r == NULL) return TREXIO_INVALID_ARG_2;
if (log_r_out == NULL) return TREXIO_INVALID_ARG_3;
*log_r_out = log(r / grid_r[0]) / log(grid_r[1] / grid_r[0]);
@ -5864,7 +5866,7 @@ trexio_evaluate_nao_radial (const int32_t shell_index, const double r, const int
const int32_t i0 = 4*grid_start[shell_index];
// Convert radius to logarithmic units
double r_log = 0;
double r_log = 0.0;
trexio_convert_nao_radius_64 (r, grid_r + grid_start[shell_index], &r_log);
int32_t i_log = (int32_t) r_log;
if (i_log < 0)
@ -5896,6 +5898,8 @@ trexio_evaluate_nao_radial_all (const int32_t shell_num, const int32_t* const nu
if (interpolator == 0) return TREXIO_INVALID_ARG_7;
if (normalization == 0) return TREXIO_INVALID_ARG_8;
trexio_exit_code rc;
for (int shell_index = 0; shell_index < shell_num; shell_index++) {
const int32_t nuc_index = nucleus_index[shell_index];
const double dx = nucleus_coords[3*nuc_index + 0] - rx;
@ -5904,8 +5908,11 @@ trexio_evaluate_nao_radial_all (const int32_t shell_num, const int32_t* const nu
const double r = sqrt(dx*dx + dy*dy + dz*dz);
// All possibly reported errors have been caught above
trexio_evaluate_nao_radial(shell_index, r, grid_start,
rc = trexio_evaluate_nao_radial(shell_index, r, grid_start,
grid_size, grid_r, interpolator, normalization, &amplitude[shell_index]);
if (rc != TREXIO_SUCCESS)
return rc;
}
return TREXIO_SUCCESS;
@ -5929,13 +5936,16 @@ trexio_exit_code trexio_evaluate_nao_radial_py (const int shell_index,
const int32_t i0 = 4*grid_start[shell_index];
// Convert radius to logarithmic units
double r_log = 0;
double r_log = 0.0;
trexio_convert_nao_radius_64 (r, grid_r + grid_start[shell_index], &r_log);
int32_t i_log = (int32_t) r_log;
if (i_log < 0)
i_log = 0;
else if (i_log >= grid_size[shell_index])
return 0; // NAOs vanish at the boundary by definition
if (i_log < 0) {
*amplitude = interpolator[i0] * normalization[shell_index] / r;
return TREXIO_SUCCESS;
} else if (i_log >= grid_size[shell_index]) {
*amplitude = 0.0;
return TREXIO_SUCCESS; // NAOs vanish at the boundary by definition
}
double t = r_log - (double) i_log;
double val_spline = interpolator[i0 + 4*i_log + 0];
@ -5963,6 +5973,8 @@ trexio_exit_code trexio_evaluate_nao_radial_all_py (const int32_t shell_num,
if (interpolator == 0) return TREXIO_INVALID_ARG_7;
if (normalization == 0) return TREXIO_INVALID_ARG_8;
trexio_exit_code rc;
for (int shell_index = 0; shell_index < shell_num; shell_index++) {
const int32_t nuc_index = nucleus_index[shell_index];
const double dx = nucleus_coords[3*nuc_index + 0] - rx;
@ -5971,8 +5983,10 @@ trexio_exit_code trexio_evaluate_nao_radial_all_py (const int32_t shell_num,
const double r = sqrt(dx*dx + dy*dy + dz*dz);
// All possibly reported errors have been caught above
trexio_evaluate_nao_radial_py(shell_index, r, grid_start, n_grid_st,
rc = trexio_evaluate_nao_radial_py(shell_index, r, grid_start, n_grid_st,
grid_size, n_grid_si, grid_r, n_grid_r, interpolator, n_interp, normalization, n_norm, &amplitudes[shell_index]);
if (rc != TREXIO_SUCCESS)
return rc;
}
return TREXIO_SUCCESS;
@ -6298,7 +6312,7 @@ def convert_nao_radius(r: float, grid_r) -> float:
rc, r_log = pytr.trexio_convert_nao_radius_py(r, grid_r)
if rc != TREXIO_SUCCESS:
raise Exception(rc)
raise Error(rc)
return r_log
@ -6320,8 +6334,8 @@ def evaluate_nao_radial(shell_index, r, grid_start, grid_size, grid_r, interpola
Value of the spline at the given radius
Raises:
- Exception from AssertionError if TREXIO return code ~rc~ is different from TREXIO_SUCCESS and prints the error message using trexio_string_of_error.
- Exception from some other error (e.g. RuntimeError).
- Error from AssertionError if TREXIO return code ~rc~ is different from TREXIO_SUCCESS and prints the error message using trexio_string_of_error.
- Error from some other error (e.g. RuntimeError).
"""
rc, amplitude = pytr.trexio_evaluate_nao_radial_py(shell_index, r, grid_start, grid_size, grid_r, interpolator.flatten(), normalization)
@ -6351,9 +6365,9 @@ def evaluate_nao_radial_all(nucleus_index, nucleus_coords, grid_start,
Array of spline values at ~r~
Raises:
- Exception if ~r~ is not three dimensional
- Exception from AssertionError if TREXIO return code ~rc~ is different from TREXIO_SUCCESS and prints the error message using trexio_string_of_error.
- Exception from some other error (e.g. RuntimeError).
- Error if ~r~ is not three dimensional
- Error from AssertionError if TREXIO return code ~rc~ is different from TREXIO_SUCCESS and prints the error message using trexio_string_of_error.
- Error from some other error (e.g. RuntimeError).
"""
if len(r) != 3:
@ -6364,7 +6378,7 @@ def evaluate_nao_radial_all(nucleus_index, nucleus_coords, grid_start,
interpolator.flatten(), normalization, r[0], r[1], r[2], shell_cnt)
if rc != TREXIO_SUCCESS:
raise Exception(rc)
raise Error(rc)
return amplitudes
#+end_src