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