TREX/qmckl
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Added cutoff for the calculation of PE. #41

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v1j4y 2021-10-29 08:44:53 +02:00
parent ad9ae8daf9
commit cd0db55f9d
2 changed files with 16 additions and 10 deletions
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8
org/qmckl_electron.org
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@ -1729,7 +1729,9 @@ integer function qmckl_compute_ee_potential_f(context, elec_num, walk_num, &
do nw=1,walk_num
do j=2,elec_num
do i=1,j-1
ee_pot(nw) = ee_pot(nw) + 1.0d0/(ee_distance(i,j,nw))
if (dabs(ee_distance(i,j,nw)) > 1e-5) then
ee_pot(nw) = ee_pot(nw) + 1.0d0/(ee_distance(i,j,nw))
endif
end do
end do
end do
@ -2769,7 +2771,9 @@ integer function qmckl_compute_en_potential_f(context, elec_num, nucl_num, walk_
do nw=1,walk_num
do j=1,nucl_num
do i=1,elec_num
en_pot(nw) = en_pot(nw) - charge(j)/(en_distance(i,j,nw))
if (dabs(en_distance(i,j,nw)) > 1e-5) then
en_pot(nw) = en_pot(nw) - charge(j)/(en_distance(i,j,nw))
endif
end do
end do
end do

18
org/qmckl_nucleus.org
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@ -78,13 +78,13 @@ int main() {
Computed data:
|-----------------------------+------------------+--------------------------------------------------------------|
| ~nn_distance~ | double[num][num] | Nucleus-nucleus distances |
| ~nn_distance_date~ | int64_t | Date when Nucleus-nucleus distances were computed |
| ~nn_distance_rescaled~ | double[num][num] | Nucleus-nucleus rescaled distances |
| ~nn_distance_rescaled_date~ | int64_t | Date when Nucleus-nucleus rescaled distances were computed |
| ~repulsion~ | double | Nuclear repulsion energy |
| ~repulsion_date~ | int64_t | Date when the nuclear repulsion energy was computed |
|-----------------------------+------------------+------------------------------------------------------------|
| ~nn_distance~ | double[num][num] | Nucleus-nucleus distances |
| ~nn_distance_date~ | int64_t | Date when Nucleus-nucleus distances were computed |
| ~nn_distance_rescaled~ | double[num][num] | Nucleus-nucleus rescaled distances |
| ~nn_distance_rescaled_date~ | int64_t | Date when Nucleus-nucleus rescaled distances were computed |
| ~repulsion~ | double | Nuclear repulsion energy |
| ~repulsion_date~ | int64_t | Date when the nuclear repulsion energy was computed |
** Data structure
@ -1087,7 +1087,9 @@ integer function qmckl_compute_nucleus_repulsion_f(context, nucl_num, charge, nn
energy = 0.d0
do j=2, nucl_num
do i=1, j-1
energy = energy + charge(i) * charge(j) / nn_distance(i,j)
if (dabs(nn_distance(i,j)) > 1e-5) then
energy = energy + charge(i) * charge(j) / nn_distance(i,j)
endif
end do
end do