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Lower tolerance doc vs hpc
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org/qmckl_jastrow_champ.org

Lines changed: 7 additions & 7 deletions
Original file line numberDiff line numberDiff line change
@@ -7533,7 +7533,7 @@ integer function qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl_f( &
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end do
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! Not necessary: should be set to zero by qmckl_malloc
7536-
! een_rescaled_e_gl(:,:,:,0,nw) = 0.d0
7536+
een_rescaled_e_gl(:,:,:,0,nw) = 0.d0
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do l = 1, cord_num
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kappa_l = - dble(l) * rescale_factor_ee
@@ -7873,12 +7873,12 @@ assert(qmckl_electron_provided(context));
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rc = qmckl_get_jastrow_champ_een_distance_rescaled_e_gl(context,
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&(een_rescaled_e_gl[0][0][0][0][0]),size_max);
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7876-
assert(fabs(een_rescaled_e_gl[0][1][0][0][2] + 0.09831391870751387 ) < 1.e-12);
7877-
assert(fabs(een_rescaled_e_gl[0][1][0][0][3] + 0.017204157459682526 ) < 1.e-12);
7878-
assert(fabs(een_rescaled_e_gl[0][1][0][0][4] + 0.013345768421098641 ) < 1.e-12);
7879-
assert(fabs(een_rescaled_e_gl[0][2][1][0][3] + 0.03733086358273962 ) < 1.e-12);
7880-
assert(fabs(een_rescaled_e_gl[0][2][1][0][4] + 0.004922634822943517 ) < 1.e-12);
7881-
assert(fabs(een_rescaled_e_gl[0][2][1][0][5] + 0.5416751547830984 ) < 1.e-12);
7876+
assert(fabs(een_rescaled_e_gl[0][1][0][0][2] + 0.09831391870751387 ) < 1.e-8);
7877+
assert(fabs(een_rescaled_e_gl[0][1][0][0][3] + 0.017204157459682526 ) < 1.e-8);
7878+
assert(fabs(een_rescaled_e_gl[0][1][0][0][4] + 0.013345768421098641 ) < 1.e-8);
7879+
assert(fabs(een_rescaled_e_gl[0][2][1][0][3] + 0.03733086358273962 ) < 1.e-8);
7880+
assert(fabs(een_rescaled_e_gl[0][2][1][0][4] + 0.004922634822943517 ) < 1.e-8);
7881+
assert(fabs(een_rescaled_e_gl[0][2][1][0][5] + 0.5416751547830984 ) < 1.e-8);
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}
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