mirror of
https://github.com/TREX-CoE/Sherman-Morrison.git
synced 2024-07-03 09:56:09 +02:00
67 lines
1.9 KiB
Fortran
67 lines
1.9 KiB
Fortran
program QMCChem_dataset_test
|
|
use Sherman_Morrison, only : MaponiA3
|
|
use Utils, only : Read_dataset
|
|
use, intrinsic :: iso_c_binding, only : c_int, c_double
|
|
implicit none
|
|
|
|
integer :: i, j, col !! Iterators
|
|
integer :: cycle_id, dim, n_updates
|
|
integer(c_int), dimension(:), allocatable :: Updates_index
|
|
real(c_double), dimension(:,:), allocatable :: S, S_inv, Updates
|
|
|
|
call Read_dataset("test.dataset.dat", &
|
|
cycle_id, &
|
|
dim, &
|
|
n_updates, &
|
|
S, &
|
|
S_inv, &
|
|
Updates_index, &
|
|
Updates)
|
|
|
|
!! Write current S and S_inv to file for check in Octave
|
|
open(unit = 2000, file = "Slater_old.dat")
|
|
open(unit = 3000, file = "Slater_inv_old.dat")
|
|
do i=1,dim
|
|
do j=1,dim
|
|
write(2000,"(E23.15, 1X)", advance="no") S(i,j)
|
|
write(3000,"(E23.15, 1X)", advance="no") S_inv(i,j)
|
|
end do
|
|
write(2000,*)
|
|
write(3000,*)
|
|
end do
|
|
call flush(2000)
|
|
call flush(3000)
|
|
close(2000)
|
|
close(3000)
|
|
|
|
!! Send S, S_inv and Updates to MaponiA3 algo
|
|
call MaponiA3(S, S_inv, dim, n_updates, Updates, Updates_index)
|
|
|
|
!! Update S itself
|
|
do j=1,n_updates
|
|
do i=1,dim
|
|
col = Updates_index(j)
|
|
S(i,col) = S(i,col) + Updates(i,col)
|
|
end do
|
|
end do
|
|
|
|
!! Write new S and S_inv to file for check in Octave
|
|
open(unit = 2000, file = "Slater_new.dat")
|
|
open(unit = 3000, file = "Slater_inv_new.dat")
|
|
do i=1,dim
|
|
do j=1,dim
|
|
write(2000,"(E23.15, 1X)", advance="no") S(i,j)
|
|
write(3000,"(E23.15, 1X)", advance="no") S_inv(i,j)
|
|
end do
|
|
write(2000,*)
|
|
write(3000,*)
|
|
end do
|
|
call flush(2000)
|
|
call flush(3000)
|
|
|
|
close(2000)
|
|
close(3000)
|
|
|
|
deallocate(S, S_inv, Updates, Updates_index)
|
|
end program
|