mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 12:56:14 +01:00
117 lines
2.7 KiB
Fortran
117 lines
2.7 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)
|
|
double precision, allocatable :: X(:,:)
|
|
allocate (X(n,n))
|
|
X = 0.d0
|
|
do i=1,n
|
|
X(i,i) = 1.d0
|
|
enddo
|
|
call ezfio_set_mo_basis_mo_coef(X)
|
|
call save_mos
|
|
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")
|
|
|
|
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 map_append(mo_integrals_map, buffer_i, buffer_values, n_integrals)
|
|
|
|
call map_sort(mo_integrals_map)
|
|
call map_unique(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
|