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Lower tolerance doc vs hpc

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Anthony Scemama 2024-12-13 17:55:35 +01:00
parent 2402b064b2
commit b20373b02d
1 changed files with 7 additions and 7 deletions
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org/qmckl_jastrow_champ.org
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@ -7533,7 +7533,7 @@ integer function qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl_f( &
end do end do
! Not necessary: should be set to zero by qmckl_malloc ! Not necessary: should be set to zero by qmckl_malloc
! een_rescaled_e_gl(:,:,:,0,nw) = 0.d0 een_rescaled_e_gl(:,:,:,0,nw) = 0.d0
do l = 1, cord_num do l = 1, cord_num
kappa_l = - dble(l) * rescale_factor_ee kappa_l = - dble(l) * rescale_factor_ee
@ -7873,12 +7873,12 @@ assert(qmckl_electron_provided(context));
rc = qmckl_get_jastrow_champ_een_distance_rescaled_e_gl(context, rc = qmckl_get_jastrow_champ_een_distance_rescaled_e_gl(context,
&(een_rescaled_e_gl[0][0][0][0][0]),size_max); &(een_rescaled_e_gl[0][0][0][0][0]),size_max);
assert(fabs(een_rescaled_e_gl[0][1][0][0][2] + 0.09831391870751387 ) < 1.e-12); assert(fabs(een_rescaled_e_gl[0][1][0][0][2] + 0.09831391870751387 ) < 1.e-8);
assert(fabs(een_rescaled_e_gl[0][1][0][0][3] + 0.017204157459682526 ) < 1.e-12); assert(fabs(een_rescaled_e_gl[0][1][0][0][3] + 0.017204157459682526 ) < 1.e-8);
assert(fabs(een_rescaled_e_gl[0][1][0][0][4] + 0.013345768421098641 ) < 1.e-12); assert(fabs(een_rescaled_e_gl[0][1][0][0][4] + 0.013345768421098641 ) < 1.e-8);
assert(fabs(een_rescaled_e_gl[0][2][1][0][3] + 0.03733086358273962 ) < 1.e-12); assert(fabs(een_rescaled_e_gl[0][2][1][0][3] + 0.03733086358273962 ) < 1.e-8);
assert(fabs(een_rescaled_e_gl[0][2][1][0][4] + 0.004922634822943517 ) < 1.e-12); assert(fabs(een_rescaled_e_gl[0][2][1][0][4] + 0.004922634822943517 ) < 1.e-8);
assert(fabs(een_rescaled_e_gl[0][2][1][0][5] + 0.5416751547830984 ) < 1.e-12); assert(fabs(een_rescaled_e_gl[0][2][1][0][5] + 0.5416751547830984 ) < 1.e-8);
} }