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https://github.com/LCPQ/quantum_package
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117 lines
2.7 KiB
Fortran
117 lines
2.7 KiB
Fortran
program read_integrals
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BEGIN_DOC
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! Reads the integrals from the following files:
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! - kinetic_mo
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! - nuclear_mo
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! - bielec_mo
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END_DOC
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integer :: iunit
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integer :: getunitandopen
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integer :: i,j,n
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PROVIDE ezfio_filename
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call ezfio_set_integrals_monoelec_disk_access_mo_one_integrals("None")
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logical :: has
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call ezfio_has_mo_basis_mo_tot_num(has)
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if (.not.has) then
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iunit = getunitandopen('nuclear_mo','r')
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n=0
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do
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read (iunit,*,end=12) i
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n = max(n,i)
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enddo
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12 continue
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close(iunit)
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call ezfio_set_mo_basis_mo_tot_num(n)
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call ezfio_has_ao_basis_ao_num(has)
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mo_label = "None"
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if (has) then
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call huckel_guess
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else
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call ezfio_set_ao_basis_ao_num(n)
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double precision, allocatable :: X(:,:)
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allocate (X(n,n))
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X = 0.d0
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do i=1,n
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X(i,i) = 1.d0
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enddo
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call ezfio_set_mo_basis_mo_coef(X)
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call save_mos
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endif
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endif
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call run
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end
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subroutine run
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use map_module
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implicit none
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integer :: iunit
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integer :: getunitandopen
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integer ::i,j,k,l
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double precision :: integral
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double precision, allocatable :: A(:,:)
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integer :: n_integrals
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integer(key_kind), allocatable :: buffer_i(:)
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real(integral_kind), allocatable :: buffer_values(:)
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integer(key_kind) :: key
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call ezfio_get_mo_basis_mo_tot_num(mo_tot_num)
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allocate (A(mo_tot_num,mo_tot_num))
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A = 0.d0
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iunit = getunitandopen('kinetic_mo','r')
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do
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read (iunit,*,end=10) i,j, integral
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A(i,j) = integral
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enddo
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10 continue
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close(iunit)
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call write_one_e_integrals('mo_kinetic_integral', A, size(A,1), size(A,2))
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iunit = getunitandopen('nuclear_mo','r')
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do
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read (iunit,*,end=12) i,j, integral
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A(i,j) = integral
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enddo
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12 continue
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close(iunit)
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call write_one_e_integrals('mo_ne_integral', A, size(A,1), size(A,2))
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call write_one_e_integrals('mo_pseudo_integral', mo_pseudo_integral,&
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size(mo_pseudo_integral,1), size(mo_pseudo_integral,2))
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call ezfio_set_integrals_monoelec_disk_access_mo_one_integrals("Read")
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allocate(buffer_i(mo_tot_num**4), buffer_values(mo_tot_num**4))
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iunit = getunitandopen('bielec_mo','r')
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n_integrals=0
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do
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read (iunit,*,end=13) i,j,k,l, integral
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n_integrals += 1
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call bielec_integrals_index(i, j, k, l, buffer_i(n_integrals) )
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buffer_values(n_integrals) = integral
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enddo
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13 continue
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close(iunit)
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call map_append(mo_integrals_map, buffer_i, buffer_values, n_integrals)
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call map_sort(mo_integrals_map)
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call map_unique(mo_integrals_map)
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call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints',mo_integrals_map)
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call ezfio_set_integrals_bielec_disk_access_mo_integrals("Read")
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end
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