Sherman-Morrison/tests/QMCChem_dataset_test.f90

92 lines
2.7 KiB
Fortran
Raw Normal View History

program QMCChem_dataset_test
2021-02-23 08:28:09 +01:00
use Sherman_Morrison
use Helpers
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 :: Updates, U
2021-02-23 08:28:09 +01:00
real(c_double), dimension(:,:), allocatable :: S, S_inv, S_inv_t
call Read_dataset("update_cycle_13.dat", &
cycle_id, &
dim, &
n_updates, &
S, &
S_inv, &
Updates_index, &
Updates)
allocate(S_inv_t(dim,dim), U(dim,n_updates))
2021-02-23 08:28:09 +01:00
!! Write current S and S_inv to file for check in Octave
open(unit = 2000, file = "Slater_old.dat")
open(unit = 3000, file = "Slater_old_inv.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
close(2000)
close(3000)
! !! Write Updates to file to check
! open(unit = 2000, file = "Updates.dat")
! do i=1,dim
! do j=1,n_updates
! write(2000,"(E23.15, 1X)", advance="no") Updates(i,j)
! end do
! write(2000,*)
! end do
! close(2000)
!! Update S & transform replacement updates 'Updates'
!! into additive updates 'U' to compute the inverse
do j=1,n_updates
do i=1,dim
col = Updates_index(j)
U(i,j) = Updates(i,j) - S(i,col)
S(i,col) = Updates(i,j)
end do
end do
!! Write Updates to file to check
open(unit = 2000, file = "Updates.dat")
do i=1,dim
do j=1,n_updates
write(2000,"(E23.15, 1X)", advance="no") U(i,j)
end do
write(2000,*)
end do
close(2000)
!! Update S_inv
!! S_inv needs to be transposed first before it
!! goes to MaponiA3
call Transpose(S_inv, S_inv_t, dim)
! call MaponiA3S(S_inv_t, dim, n_updates, U, Updates_index)
call SM2(S_inv_t, dim, n_updates, U, Updates_index)
!! S_inv_t needs to be transposed back before it
!! can be multiplied with S to test unity
2021-02-23 08:28:09 +01:00
call Transpose(S_inv_t, S_inv, dim)
!! Write new S and S_inv to file for check in Octave
open(unit = 4000, file = "Slater.dat")
open(unit = 5000, file = "Slater_inv.dat")
do i=1,dim
do j=1,dim
write(4000,"(E23.15, 1X)", advance="no") S(i,j)
write(5000,"(E23.15, 1X)", advance="no") S_inv(i,j)
end do
write(4000,*)
write(5000,*)
end do
close(4000)
close(5000)
deallocate(S, S_inv, S_inv_t, Updates, U, Updates_index)
end program