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quantum_package/plugins/read_integral/read_integrals_ao.irp.f
2017-09-26 14:54:18 +02:00

77 lines
1.9 KiB
Fortran

program read_integrals
PROVIDE ezfio_filename
call ezfio_set_integrals_monoelec_disk_access_ao_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
allocate (A(ao_num,ao_num))
A = 0.d0
iunit = getunitandopen('kinetic_ao','r')
do
read (iunit,*,end=10) i,j, integral
A(i,j) = integral
A(j,i) = integral
enddo
10 continue
close(iunit)
call write_one_e_integrals('ao_kinetic_integral', A, size(A,1), size(A,2))
A = 0.d0
iunit = getunitandopen('nuclear_ao','r')
do
read (iunit,*,end=12) i,j, integral
A(i,j) = integral
A(j,i) = integral
enddo
12 continue
close(iunit)
call write_one_e_integrals('ao_ne_integral', A, size(A,1), size(A,2))
call write_one_e_integrals('ao_pseudo_integral', ao_pseudo_integral,&
size(ao_pseudo_integral,1), size(ao_pseudo_integral,2))
call ezfio_set_integrals_monoelec_disk_access_ao_one_integrals("Read")
allocate(buffer_i(ao_num**4), buffer_values(ao_num**4))
iunit = getunitandopen('bielec_ao','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_ao_integrals_map(n_integrals,buffer_i,buffer_values)
call map_sort(ao_integrals_map)
call map_unique(ao_integrals_map)
call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map)
call ezfio_set_integrals_bielec_disk_access_ao_integrals('Read')
end