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Fix abs function #275

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merged 2 commits into from
Sep 22, 2023
Merged

Fix abs function #275

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f42567a
Fix abs function
jeanlucf22 Sep 15, 2023
c24fda1
Pass address to Fortran code in order to get updated value of drho
ares201005 Sep 21, 2023
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2 changes: 1 addition & 1 deletion src/prg_c_interface.F90
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Original file line number Diff line number Diff line change
Expand Up @@ -221,7 +221,7 @@ subroutine prg_build_density_T_fermi_c(ham_bml_c, rho_bml_c, threshold, kbt, ef,
type(bml_matrix_t) :: ham_bml
type(c_ptr), value :: rho_bml_c
type(bml_matrix_t) :: rho_bml
real(c_double), value :: drho
real(c_double), intent(inout) :: drho
ham_bml%ptr = ham_bml_c
rho_bml%ptr = rho_bml_c
call prg_build_density_T_fermi(ham_bml, rho_bml, threshold, kbt, ef, verbose, drho)
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2 changes: 1 addition & 1 deletion src/prg_progress_mod.h
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Expand Up @@ -91,7 +91,7 @@ extern "C"
double kbt,
double ef,
int verbose,
double drho);
double *drho);

void prg_build_atomic_density(
bml_matrix_t * rhoat_bml,
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11 changes: 6 additions & 5 deletions tests/src/main.c
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Original file line number Diff line number Diff line change
Expand Up @@ -3,6 +3,7 @@
#include "bml.h"
#include "prg_progress_mod.h"
#include <stdio.h>
#include <math.h>

int
main(
Expand Down Expand Up @@ -128,7 +129,7 @@ main(
double drho;
double ef = -0.10682896819759;

prg_build_density_T_fermi(ham, rho, threshold, kbt, ef, 1, drho);
prg_build_density_T_fermi(ham, rho, threshold, kbt, ef, 1, &drho);
bml_scale(&scale_factor, rho, rho);

if (idempotency > 1.0e-5)
Expand All @@ -152,11 +153,11 @@ main(
ham =
bml_zero_matrix(matrix_type, precision, norb, norb, distrib_mode);
bml_read_bml_matrix(ham, "hamiltonian_ortho.mtx");
prg_build_density_T_fermi(ham, rho, threshold, kbt, ef, 1, drho);
prg_build_density_T_fermi(ham, rho, threshold, kbt, ef, 1, &drho);

if (abs(drho - drho_ref) > 1.0e-5)
if (fabs(drho - drho_ref) > 1.0e-5)
{
printf("Difference is too high %f %f\n", drho, drho_ref);
printf("Difference is too high %f\n", drho - drho_ref);
exit(EXIT_FAILURE);
}
}
Expand All @@ -182,7 +183,7 @@ main(

rho1 =
bml_zero_matrix(matrix_type, precision, norb, norb, distrib_mode);
prg_build_density_T_fermi(ham, rho, threshold, kbt, ef, 1, drho);
prg_build_density_T_fermi(ham, rho, threshold, kbt, ef, 1, &drho);
prg_build_density_cheb_fermi(ham, rho1, athr, threshold, ncoeffs, kbt,
mu, bndfil, 1, fermitol, 1, npts, 0,
verbose);
Expand Down