mirror of
https://github.com/LCPQ/quantum_package
synced 2024-07-03 18:05:59 +02:00
b91c9ebad1
* Converter for Pyscf * Scripts to read integrals and metadata and generates fake ezfio * update README * Trying to fix jbuilder bug in OCaml installation * Do AO->MO transformation from pyscf in QP * Optimization of reader due to format creux * Optimization of reader due to format creux 2
48 lines
1.2 KiB
Fortran
48 lines
1.2 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
|
|
|
|
call ezfio_set_integrals_monoelec_disk_access_ao_one_integrals("Read")
|
|
|
|
allocate(buffer_i(ao_num**4/8), buffer_values(ao_num**4/8))
|
|
|
|
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
|