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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-11 07:53:37 +01:00
qp2/src/utils_periodic/import_integrals_ao_periodic.irp.f

138 lines
3.5 KiB
Fortran

program print_integrals
print *, 'Number of AOs?'
read(*,*) ao_num
TOUCH ao_num
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(:,:), B(:,:)
double precision :: tmp_re, tmp_im
integer :: n_integrals
integer(key_kind), allocatable :: buffer_i(:)
real(integral_kind), allocatable :: buffer_values(:)
call ezfio_set_ao_basis_ao_num(ao_num)
allocate (A(ao_num,ao_num), B(ao_num,ao_num) )
A(1,1) = huge(1.d0)
iunit = getunitandopen('E.qp','r')
read (iunit,*,end=9) A(1,1)
9 continue
close(iunit)
if (A(1,1) /= huge(1.d0)) then
call ezfio_set_nuclei_nuclear_repulsion(A(1,1))
call ezfio_set_nuclei_io_nuclear_repulsion("Read")
endif
A = 0.d0
B = 0.d0
iunit = getunitandopen('T.qp','r')
do
read (iunit,*,end=10) i,j, tmp_re, tmp_im
A(i,j) = tmp_re
B(i,j) = tmp_im
if (i.ne.j) then
A(j,i) = tmp_re
B(j,i) = -tmp_im
endif
enddo
10 continue
close(iunit)
call ezfio_set_ao_one_e_ints_ao_integrals_kinetic(A(1:ao_num, 1:ao_num))
call ezfio_set_ao_one_e_ints_ao_integrals_kinetic_imag(B(1:ao_num, 1:ao_num))
call ezfio_set_ao_one_e_ints_io_ao_integrals_kinetic("Read")
A = 0.d0
B = 0.d0
iunit = getunitandopen('S.qp','r')
do
read (iunit,*,end=11) i,j, tmp_re, tmp_im
A(i,j) = tmp_re
B(i,j) = tmp_im
if (i.ne.j) then
A(j,i) = tmp_re
B(j,i) = -tmp_im
endif
enddo
11 continue
close(iunit)
call ezfio_set_ao_one_e_ints_ao_integrals_overlap(A(1:ao_num, 1:ao_num))
call ezfio_set_ao_one_e_ints_ao_integrals_overlap_imag(B(1:ao_num, 1:ao_num))
call ezfio_set_ao_one_e_ints_io_ao_integrals_overlap("Read")
A = 0.d0
B = 0.d0
iunit = getunitandopen('P.qp','r')
do
read (iunit,*,end=14) i,j, tmp_re, tmp_im
A(i,j) = tmp_re
B(i,j) = tmp_im
if (i.ne.j) then
A(j,i) = tmp_re
B(j,i) = -tmp_im
endif
enddo
14 continue
close(iunit)
call ezfio_set_ao_one_e_ints_ao_integrals_pseudo(A(1:ao_num,1:ao_num))
call ezfio_set_ao_one_e_ints_ao_integrals_pseudo_imag(B(1:ao_num,1:ao_num))
call ezfio_set_ao_one_e_ints_io_ao_integrals_pseudo("Read")
A = 0.d0
B = 0.d0
iunit = getunitandopen('V.qp','r')
do
read (iunit,*,end=12) i,j, tmp_re, tmp_im
A(i,j) = tmp_re
B(i,j) = tmp_im
if (i.ne.j) then
A(j,i) = tmp_re
B(j,i) = -tmp_im
endif
enddo
12 continue
close(iunit)
call ezfio_set_ao_one_e_ints_ao_integrals_n_e(A(1:ao_num, 1:ao_num))
call ezfio_set_ao_one_e_ints_ao_integrals_n_e_imag(B(1:ao_num, 1:ao_num))
call ezfio_set_ao_one_e_ints_io_ao_integrals_n_e("Read")
! allocate(buffer_i(ao_num**3), buffer_values(ao_num**3))
! iunit = getunitandopen('W.qp','r')
! n_integrals=0
! buffer_values = 0.d0
! do
! read (iunit,*,end=13) i,j,k,l, integral
! n_integrals += 1
! call two_e_integrals_index(i, j, k, l, buffer_i(n_integrals) )
! buffer_values(n_integrals) = integral
! if (n_integrals == size(buffer_i)) then
! call insert_into_ao_integrals_map(n_integrals,buffer_i,buffer_values)
! n_integrals = 0
! endif
! enddo
! 13 continue
! close(iunit)
!
! if (n_integrals > 0) then
! call insert_into_ao_integrals_map(n_integrals,buffer_i,buffer_values)
! endif
!
! 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_ao_two_e_ints_io_ao_two_e_integrals('Read')
end