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quantum_package/plugins/read_integral/read_integrals_mo.irp.f
2017-06-16 18:43:17 +02:00

75 lines
1.8 KiB
Fortran

program read_integrals
PROVIDE ezfio_filename
call ezfio_set_integrals_monoelec_disk_access_mo_one_integrals("None")
call run
end
subroutine run
use map_module
implicit none
integer :: iunit
integer :: getunitandopen
integer ::i,j,k,l
double precision :: integral
double precision, allocatable :: A(:,:)
integer :: n_integrals
integer(key_kind), allocatable :: buffer_i(:)
real(integral_kind), allocatable :: buffer_values(:)
integer(key_kind) :: key
call ezfio_get_mo_basis_mo_tot_num(mo_tot_num)
allocate (A(mo_tot_num_align,mo_tot_num))
A = 0.d0
iunit = getunitandopen('kinetic_mo','r')
do
read (iunit,*,end=10) i,j, integral
A(i,j) = integral
enddo
10 continue
close(iunit)
call write_one_e_integrals('mo_kinetic_integral', A, size(A,1), size(A,2))
iunit = getunitandopen('nuclear_mo','r')
do
read (iunit,*,end=12) i,j, integral
A(i,j) = integral
enddo
12 continue
close(iunit)
call write_one_e_integrals('mo_ne_integral', A, size(A,1), size(A,2))
call write_one_e_integrals('mo_pseudo_integral', mo_pseudo_integral,&
size(mo_pseudo_integral,1), size(mo_pseudo_integral,2))
call ezfio_set_integrals_monoelec_disk_access_mo_one_integrals("Read")
allocate(buffer_i(mo_tot_num**4), buffer_values(mo_tot_num**4))
iunit = getunitandopen('bielec_mo','r')
n_integrals=0
do
read (iunit,*,end=13) i,j,k,l, integral
n_integrals += 1
call bielec_integrals_index(i, j, k, l, buffer_i(n_integrals) )
buffer_values(n_integrals) = integral
enddo
13 continue
close(iunit)
call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_values,0.d0)
call map_sort(mo_integrals_map)
call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints',mo_integrals_map)
call ezfio_set_integrals_bielec_disk_access_mo_integrals("Read")
end