mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 04:43:50 +01:00
Integrated in main program
This commit is contained in:
parent
827e6933d4
commit
1c58249f53
@ -1,53 +0,0 @@
|
|||||||
program FourIdx
|
|
||||||
use map_module
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! Performs a four index transformation of the two-electron integrals
|
|
||||||
END_DOC
|
|
||||||
|
|
||||||
type(map_type) :: test_map
|
|
||||||
integer(key_kind) :: key_max
|
|
||||||
integer(map_size_kind) :: sze
|
|
||||||
|
|
||||||
call bielec_integrals_index(ao_num,ao_num,ao_num,ao_num,key_max)
|
|
||||||
sze = key_max
|
|
||||||
call map_init(test_map,sze)
|
|
||||||
|
|
||||||
! call four_index_transform(ao_integrals_map,test_map, &
|
|
||||||
! mo_coef, size(mo_coef,1), &
|
|
||||||
! 1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num, &
|
|
||||||
! 1, 1, 1, 1, mo_tot_num, mo_tot_num, mo_tot_num, mo_tot_num)
|
|
||||||
|
|
||||||
double precision :: t0,t1
|
|
||||||
call wall_time(t0)
|
|
||||||
call four_index_transform_sym(ao_integrals_map,test_map, &
|
|
||||||
mo_coef, size(mo_coef,1), &
|
|
||||||
1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num, &
|
|
||||||
1, 1, 1, 1, mo_tot_num, mo_tot_num, mo_tot_num, mo_tot_num)
|
|
||||||
call wall_time(t1)
|
|
||||||
print *, 'Time: ', t1-t0, 's'
|
|
||||||
|
|
||||||
integer :: i,j,k,l
|
|
||||||
real(integral_kind) :: integral1, integral2
|
|
||||||
|
|
||||||
provide mo_bielec_integrals_in_map
|
|
||||||
|
|
||||||
do i=1,mo_tot_num
|
|
||||||
do j=1,mo_tot_num
|
|
||||||
do k=1,mo_tot_num
|
|
||||||
do l=1,mo_tot_num
|
|
||||||
call bielec_integrals_index(i,j,k,l,key_max)
|
|
||||||
call map_get(test_map,key_max,integral1)
|
|
||||||
call map_get(mo_integrals_map,key_max,integral2)
|
|
||||||
if (dabs(integral2) >=1.d-10 ) then
|
|
||||||
if (dabs(integral1 / integral2 -1.d0) > .001d0) then
|
|
||||||
print *, i,j,k,l
|
|
||||||
print *, integral1, integral2
|
|
||||||
print *, ''
|
|
||||||
endif
|
|
||||||
endif
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
end
|
|
@ -67,7 +67,7 @@ subroutine four_index_transform_sym(map_a,map_c,matrix_B,LDB, &
|
|||||||
|
|
||||||
allocate(l_pointer(l_start:l_end+1), value((i_max*k_max)) )
|
allocate(l_pointer(l_start:l_end+1), value((i_max*k_max)) )
|
||||||
ii = 1_8
|
ii = 1_8
|
||||||
!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(i,j,k,l,ik,idx,ii)
|
!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(i,j,k,l,ik,idx)
|
||||||
do l=l_start,l_end
|
do l=l_start,l_end
|
||||||
!$OMP SINGLE
|
!$OMP SINGLE
|
||||||
l_pointer(l) = ii
|
l_pointer(l) = ii
|
||||||
@ -102,8 +102,10 @@ subroutine four_index_transform_sym(map_a,map_c,matrix_B,LDB, &
|
|||||||
!$OMP END SINGLE
|
!$OMP END SINGLE
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
!$OMP END PARALLEL
|
!$OMP SINGLE
|
||||||
l_pointer(l_end+1) = ii
|
l_pointer(l_end+1) = ii
|
||||||
|
!$OMP END SINGLE
|
||||||
|
!$OMP END PARALLEL
|
||||||
deallocate(value)
|
deallocate(value)
|
||||||
|
|
||||||
!INPUT DATA
|
!INPUT DATA
|
||||||
|
@ -1 +1 @@
|
|||||||
Perturbation Selectors_full Generators_full ZMQ
|
Perturbation Selectors_full Generators_full ZMQ FourIdx
|
||||||
|
@ -117,7 +117,16 @@ BEGIN_PROVIDER [ logical, mo_bielec_integrals_in_map ]
|
|||||||
endif
|
endif
|
||||||
|
|
||||||
else
|
else
|
||||||
call add_integrals_to_map(full_ijkl_bitmask_4)
|
! call add_integrals_to_map(full_ijkl_bitmask_4)
|
||||||
|
call four_index_transform_sym(ao_integrals_map,mo_integrals_map, &
|
||||||
|
mo_coef, size(mo_coef,1), &
|
||||||
|
1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num, &
|
||||||
|
1, 1, 1, 1, mo_tot_num, mo_tot_num, mo_tot_num, mo_tot_num)
|
||||||
|
|
||||||
|
integer*8 :: get_mo_map_size, mo_map_size
|
||||||
|
mo_map_size = get_mo_map_size()
|
||||||
|
|
||||||
|
print*,'Molecular integrals provided'
|
||||||
endif
|
endif
|
||||||
if (write_mo_integrals) then
|
if (write_mo_integrals) then
|
||||||
call ezfio_set_work_empty(.False.)
|
call ezfio_set_work_empty(.False.)
|
||||||
|
Loading…
Reference in New Issue
Block a user