mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-29 15:45:51 +01:00
77 lines
1.9 KiB
Fortran
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
|