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few modif in grids

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This commit is contained in:
Abdallah Ammar 2024-04-20 12:39:39 +02:00
parent e65d7913bf
commit 2c899e6dd7
2 changed files with 26 additions and 3 deletions
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23
src/becke_numerical_grid/extra_grid_vector.irp.f
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@ -47,8 +47,12 @@ END_PROVIDER
END_DOC
implicit none
integer :: i,j,k,l,i_count
double precision :: r(3)
integer :: i, j, k, l, i_count
double precision :: r(3)
double precision :: wall0, wall1
call wall_time(wall0)
print *, ' Providing extra_final_grid_points ...'
i_count = 0
do j = 1, nucl_num
@ -66,10 +70,25 @@ END_PROVIDER
index_final_points_extra(2,i_count) = i
index_final_points_extra(3,i_count) = j
index_final_points_extra_reverse(k,i,j) = i_count
if(final_weight_at_r_vector_extra(i_count) .lt. 0.d0) then
print *, ' !!! WARNING !!!'
print *, ' negative weight !!!!'
print *, i_count, final_weight_at_r_vector_extra(i_count)
if(dabs(final_weight_at_r_vector_extra(i_count)) .lt. 1d-10) then
final_weight_at_r_vector_extra(i_count) = 0.d0
else
stop
endif
endif
enddo
enddo
enddo
call wall_time(wall1)
print *, ' wall time for extra_final_grid_points,', wall1 - wall0
call print_memory_usage()
END_PROVIDER

6
src/becke_numerical_grid/grid_becke_vector.irp.f
View File

@ -72,7 +72,11 @@ END_PROVIDER
print *, ' !!! WARNING !!!'
print *, ' negative weight !!!!'
print *, i_count, final_weight_at_r_vector(i_count)
stop
if(dabs(final_weight_at_r_vector(i_count)) .lt. 1d-10) then
final_weight_at_r_vector(i_count) = 0.d0
else
stop
endif
endif
enddo
enddo