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fixed a bug in src/scf_utils/roothaan_hall_scf.irp.f

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eginer 2024-05-03 11:34:30 +02:00
parent 0465a0f439
commit 13785b267c
3 changed files with 21 additions and 21 deletions
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20
src/becke_numerical_grid/extra_grid_vector.irp.f
View File

@ -71,16 +71,16 @@ END_PROVIDER
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
! 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

20
src/becke_numerical_grid/grid_becke_vector.irp.f
View File

@ -68,16 +68,16 @@ END_PROVIDER
index_final_points(3,i_count) = j
index_final_points_reverse(k,i,j) = i_count
if(final_weight_at_r_vector(i_count) .lt. 0.d0) then
print *, ' !!! WARNING !!!'
print *, ' negative weight !!!!'
print *, i_count, final_weight_at_r_vector(i_count)
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
! if(final_weight_at_r_vector(i_count) .lt. 0.d0) then
! print *, ' !!! WARNING !!!'
! print *, ' negative weight !!!!'
! print *, i_count, final_weight_at_r_vector(i_count)
! 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
enddo

2
src/scf_utils/roothaan_hall_scf.irp.f
View File

@ -217,7 +217,7 @@ END_DOC
do while (i<mo_num)
j=i
m=1
do while ( (j<mo_num).and.(fock_matrix_diag_mo(j+1)-fock_matrix_diag_mo(i) < 1.d-8) )
do while ( (j+1<mo_num).and.(fock_matrix_diag_mo(j+1)-fock_matrix_diag_mo(i) < 1.d-8) )
j += 1
m += 1
enddo