Comments (3)
Note: When I read the value in C, it is correct.
#include <trexio.h>
#include <stdio.h>
int main() {
trexio_exit_code rc;
trexio_t* trexio_file = trexio_open("h2o_dz.h5", 'r', TREXIO_AUTO, &rc);
double rep;
rc = trexio_read_nucleus_repulsion(trexio_file, &rep);
printf("%25.20f\n", rep);
}
$ ./a.out
9.18953375861448762407
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@scemama You can try to replace the following line with the following %apply double *OUTPUT { double* const num};
and re-install the Python API
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Thanks! It works! :-)
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Related Issues (20)
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