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74 lines
2.1 KiB
Fortran
74 lines
2.1 KiB
Fortran
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program fcidump
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implicit none
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BEGIN_DOC
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! Produce a regular FCIDUMP file from the |MOs| stored in the |EZFIO| folder.
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!
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! To specify an active space, the class of the mos have to set in the |EZFIO| folder (see :ref:`qp_set_mo_class`).
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!
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! The fcidump program supports 3 types of MO_class :
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!
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! * the "core" orbitals which are always doubly occupied in the calculation
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!
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! * the "del" orbitals that are never occupied in the calculation
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!
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! * the "act" orbitals that will be occupied by a varying number of electrons
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END_DOC
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character*(128) :: output
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integer :: i_unit_output,getUnitAndOpen
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output=trim(ezfio_filename)//'.FCIDUMP'
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i_unit_output = getUnitAndOpen(output,'w')
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integer :: i,j,k,l
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integer :: i1,j1,k1,l1
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integer :: i2,j2,k2,l2
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integer*8 :: m
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character*(2), allocatable :: A(:)
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write(i_unit_output,*) '&FCI NORB=', n_act_orb, ', NELEC=', elec_num-n_core_orb*2, &
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', MS2=', (elec_alpha_num-elec_beta_num), ','
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allocate (A(n_act_orb))
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A = '1,'
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write(i_unit_output,*) 'ORBSYM=', (A(i), i=1,n_act_orb)
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write(i_unit_output,*) 'ISYM=0,'
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write(i_unit_output,*) '/'
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deallocate(A)
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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_two_e_integrals_in_map
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double precision :: get_two_e_integral, integral
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do l=1,n_act_orb
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l1 = list_act(l)
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do k=1,n_act_orb
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k1 = list_act(k)
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do j=l,n_act_orb
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j1 = list_act(j)
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do i=k,n_act_orb
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i1 = list_act(i)
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if (i1>=j1) then
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integral = get_two_e_integral(i1,j1,k1,l1,mo_integrals_map)
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if (dabs(integral) > mo_integrals_threshold) then
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write(i_unit_output,*) 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,n_act_orb
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j1 = list_act(j)
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do i=j,n_act_orb
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i1 = list_act(i)
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integral = mo_one_e_integrals(i1,j1) + core_fock_operator(i1,j1)
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if (dabs(integral) > mo_integrals_threshold) then
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write(i_unit_output,*) integral, i,j,0,0
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endif
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enddo
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enddo
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write(i_unit_output,*) core_energy, 0, 0, 0, 0
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end
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