mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-08 23:23:57 +01:00
51 lines
1.2 KiB
Fortran
51 lines
1.2 KiB
Fortran
|
program fcidump
|
||
|
|
implicit none
|
||
|
|
|
||
|
|
integer :: i,j,k,l
|
||
|
|
integer :: ii(8), jj(8), kk(8),ll(8)
|
||
|
|
integer*8 :: m
|
||
|
|
character*(2), allocatable :: A(:)
|
||
|
|
|
||
|
|
print *, '&FCI NORB=', mo_tot_num, ', NELEC=', elec_num, &
|
||
|
|
', MS2=', (elec_alpha_num-elec_beta_num), ','
|
||
|
|
allocate (A(mo_tot_num))
|
||
|
|
A = '1,'
|
||
|
|
print *, 'ORBSYM=', (A(i), i=1,mo_tot_num)
|
||
|
|
print *,'ISYM=0,'
|
||
|
|
print *,'/'
|
||
|
|
deallocate(A)
|
||
|
|
|
||
|
|
integer*8 :: i8, k1
|
||
|
|
integer(key_kind), allocatable :: keys(:)
|
||
|
|
double precision, allocatable :: values(:)
|
||
|
|
integer(cache_map_size_kind) :: n_elements, n_elements_max
|
||
|
|
PROVIDE mo_bielec_integrals_in_map
|
||
|
|
|
||
|
|
double precision :: get_mo_bielec_integral, integral
|
||
|
|
|
||
|
|
do l=1,mo_tot_num
|
||
|
|
do k=1,mo_tot_num
|
||
|
|
do j=l,mo_tot_num
|
||
|
|
do i=k,mo_tot_num
|
||
|
|
if (i>=j) then
|
||
|
|
integral = get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
|
||
|
|
if (dabs(integral) > mo_integrals_threshold) then
|
||
|
|
print *, integral, i,k,j,l
|
||
|
|
endif
|
||
|
|
end if
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
|
||
|
|
do j=1,mo_tot_num
|
||
|
|
do i=j,mo_tot_num
|
||
|
|
integral = mo_mono_elec_integral(i,j)
|
||
|
|
if (dabs(integral) > mo_integrals_threshold) then
|
||
|
|
print *, integral, i,j,0,0
|
||
|
|
endif
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
print *, 0.d0, 0, 0, 0, 0
|
||
|
|
end
|