mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-26 06:01:46 +02:00
few modif in grids
This commit is contained in:
parent
e65d7913bf
commit
2c899e6dd7
@ -47,8 +47,12 @@ END_PROVIDER
|
|||||||
END_DOC
|
END_DOC
|
||||||
|
|
||||||
implicit none
|
implicit none
|
||||||
integer :: i,j,k,l,i_count
|
integer :: i, j, k, l, i_count
|
||||||
double precision :: r(3)
|
double precision :: r(3)
|
||||||
|
double precision :: wall0, wall1
|
||||||
|
|
||||||
|
call wall_time(wall0)
|
||||||
|
print *, ' Providing extra_final_grid_points ...'
|
||||||
|
|
||||||
i_count = 0
|
i_count = 0
|
||||||
do j = 1, nucl_num
|
do j = 1, nucl_num
|
||||||
@ -66,10 +70,25 @@ END_PROVIDER
|
|||||||
index_final_points_extra(2,i_count) = i
|
index_final_points_extra(2,i_count) = i
|
||||||
index_final_points_extra(3,i_count) = j
|
index_final_points_extra(3,i_count) = j
|
||||||
index_final_points_extra_reverse(k,i,j) = i_count
|
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
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
|
call wall_time(wall1)
|
||||||
|
print *, ' wall time for extra_final_grid_points,', wall1 - wall0
|
||||||
|
call print_memory_usage()
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
@ -72,7 +72,11 @@ END_PROVIDER
|
|||||||
print *, ' !!! WARNING !!!'
|
print *, ' !!! WARNING !!!'
|
||||||
print *, ' negative weight !!!!'
|
print *, ' negative weight !!!!'
|
||||||
print *, i_count, final_weight_at_r_vector(i_count)
|
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
|
endif
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
Loading…
Reference in New Issue
Block a user