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Add tol variable replacing lim_zero as a tolerance for real checks

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Alex Selimov 2020-03-13 15:11:22 -04:00
parent 6642c2a1b7
commit 44a9dbaead
2 changed files with 6 additions and 5 deletions
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8
src/elements.f90
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@ -468,8 +468,8 @@ module elements
do i = 1, atom_num do i = 1, atom_num
do j = 1, 3 do j = 1, 3
if (r_atom(j,i) > max_bd(j)) max_bd(j) = r_atom(j,i) + lim_zero if (r_atom(j,i) > max_bd(j)) max_bd(j) = r_atom(j,i) + tol
if (r_atom(j,i) < min_bd(j)) min_bd(j) = r_atom(j,i) - lim_zero if (r_atom(j,i) < min_bd(j)) min_bd(j) = r_atom(j,i) - tol
end do end do
end do end do
@ -477,8 +477,8 @@ module elements
do inod = 1, ng_node(lat_ele(i)) do inod = 1, ng_node(lat_ele(i))
do ibasis = 1, basisnum(lat_ele(i)) do ibasis = 1, basisnum(lat_ele(i))
do j = 1, 3 do j = 1, 3
if (r_node(j,ibasis,inod,i) > max_bd(j)) max_bd(j) = r_node(j,ibasis,inod,i) + lim_zero if (r_node(j,ibasis,inod,i) > max_bd(j)) max_bd(j) = r_node(j,ibasis,inod,i) + tol
if (r_node(j,ibasis,inod,i) < min_bd(j)) min_bd(j) = r_node(j,ibasis,inod,i) -lim_zero if (r_node(j,ibasis,inod,i) < min_bd(j)) min_bd(j) = r_node(j,ibasis,inod,i) - tol
end do end do
end do end do
end do end do

3
src/parameters.f90
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@ -6,7 +6,8 @@ module parameters
integer, parameter :: dp= selected_real_kind(15,307) integer, parameter :: dp= selected_real_kind(15,307)
!Parameters for floating point tolerance !Parameters for floating point tolerance
real(kind=dp), parameter :: lim_zero = epsilon(1.0_dp), & real(kind=dp), parameter :: lim_zero = epsilon(1.0_dp), &
lim_large = huge(1.0_dp) lim_large = huge(1.0_dp), &
tol = 10.0_dp**(-6.0_dp)
logical, save :: lmpcac logical, save :: lmpcac
!Numeric constants !Numeric constants