mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-26 14:23:43 +01:00
87 lines
1.9 KiB
Fortran
87 lines
1.9 KiB
Fortran
|
program read_integrals
|
||
|
|
BEGIN_DOC
|
||
|
|
! Reads the integrals from the following files:
|
||
|
|
! - kinetic_mo
|
||
|
|
! - nuclear_mo
|
||
|
|
! - bielec_mo
|
||
|
|
END_DOC
|
||
|
|
|
||
|
|
integer :: iunit
|
||
|
|
integer :: getunitandopen
|
||
|
|
integer :: i,j,n
|
||
|
|
|
||
|
|
PROVIDE ezfio_filename
|
||
|
|
call ezfio_set_integrals_monoelec_disk_access_mo_one_integrals("None")
|
||
|
|
|
||
|
|
logical :: has
|
||
|
|
call ezfio_has_mo_basis_mo_tot_num(has)
|
||
|
|
if (.not.has) then
|
||
|
|
|
||
|
|
iunit = getunitandopen('nuclear_mo','r')
|
||
|
|
n=0
|
||
|
|
do
|
||
|
|
read (iunit,*,end=12) i
|
||
|
|
n = max(n,i)
|
||
|
|
enddo
|
||
|
|
12 continue
|
||
|
|
close(iunit)
|
||
|
|
call ezfio_set_mo_basis_mo_tot_num(n)
|
||
|
|
|
||
|
|
call ezfio_has_ao_basis_ao_num(has)
|
||
|
|
mo_label = "None"
|
||
|
|
if (has) then
|
||
|
|
call huckel_guess
|
||
|
|
else
|
||
|
|
call ezfio_set_ao_basis_ao_num(n)
|
||
|
|
endif
|
||
|
|
endif
|
||
|
|
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,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")
|
||
|
|
end
|