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https://github.com/TREX-CoE/Sherman-Morrison.git
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TO BE AMENDED
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@ -1,4 +1,4 @@
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module Utils
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module Helpers
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implicit none
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implicit none
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contains
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contains
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subroutine Read_dataset(filename, &
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subroutine Read_dataset(filename, &
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@ -53,4 +53,19 @@ module Utils
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!! End of reading the dataset from file
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!! End of reading the dataset from file
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close(1000)
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close(1000)
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end subroutine Read_dataset
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end subroutine Read_dataset
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end module Utils
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subroutine Transpose(S_inv, S_inv_transpose, dim)
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use, intrinsic :: iso_c_binding, only : c_int, c_double
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implicit none
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integer, intent(in) :: dim
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real(c_double), allocatable, intent(in) :: S_inv(:,:)
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real(c_double), allocatable, intent(inout) :: S_inv_transpose(:,:)
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integer :: i, j
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do i=1,dim
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do j=1,dim
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S_inv_transpose(i,j) = S_inv(j,i)
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end do
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end do
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end subroutine Transpose
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end module Helpers
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10
Makefile
10
Makefile
@ -2,12 +2,12 @@
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## Used compilers
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## Used compilers
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H5CXX = h5c++
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H5CXX = h5c++
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CXX = clang++
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CXX = icpc
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FC = flang
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FC = ifort
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## Compiler flags & common obs & libs
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## Compiler flags & common obs & libs
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CXXFLAGS = -O0 #-debug full -traceback
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CXXFLAGS = -O0 -debug full -traceback
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FFLAGS = -O0 #-debug full -traceback
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FFLAGS = -O0 -debug full -traceback
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FLIBS = -lstdc++
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FLIBS = -lstdc++
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OBJS = SM_MaponiA3.o
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OBJS = SM_MaponiA3.o
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@ -15,7 +15,7 @@ OBJS = SM_MaponiA3.o
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cMaponiA3_test_3x3_3OBJ = cMaponiA3_test_3x3_3.o
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cMaponiA3_test_3x3_3OBJ = cMaponiA3_test_3x3_3.o
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fMaponiA3_test_3x3_3OBJ = SM_MaponiA3_mod.o fMaponiA3_test_3x3_3.o
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fMaponiA3_test_3x3_3OBJ = SM_MaponiA3_mod.o fMaponiA3_test_3x3_3.o
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fMaponiA3_test_4x4_2OBJ = SM_MaponiA3_mod.o fMaponiA3_test_4x4_2.o
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fMaponiA3_test_4x4_2OBJ = SM_MaponiA3_mod.o fMaponiA3_test_4x4_2.o
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QMCChem_dataset_testOBJ = Utils_mod.o SM_MaponiA3_mod.o QMCChem_dataset_test.o
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QMCChem_dataset_testOBJ = Helpers_mod.o SM_MaponiA3_mod.o QMCChem_dataset_test.o
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## Default build target: build everything
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## Default build target: build everything
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@ -1,16 +1,15 @@
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program QMCChem_dataset_test
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program QMCChem_dataset_test
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use Sherman_Morrison, only : MaponiA3
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use Sherman_Morrison
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use Utils, only : Read_dataset
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use Helpers
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use, intrinsic :: iso_c_binding, only : c_int, c_double
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implicit none
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implicit none
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integer :: i, j, col !! Iterators
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integer :: i, j, col !! Iterators
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integer :: cycle_id, dim, n_updates
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integer :: cycle_id, dim, n_updates
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integer(c_int), dimension(:), allocatable :: Updates_index
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integer(c_int), dimension(:), allocatable :: Updates_index
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real(c_double), dimension(:,:), allocatable :: Updates
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real(c_double), dimension(:,:), allocatable :: Updates
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real(c_double), dimension(:,:), allocatable :: S, S_inv, S_inv_trans
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real(c_double), dimension(:,:), allocatable :: S, S_inv, S_inv_t
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call Read_dataset("update_cycle_13.dat", &
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call Read_dataset("datasets/update_cycle_13.dat", &
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cycle_id, &
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cycle_id, &
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dim, &
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dim, &
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n_updates, &
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n_updates, &
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@ -18,7 +17,9 @@ program QMCChem_dataset_test
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S_inv, &
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S_inv, &
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Updates_index, &
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Updates_index, &
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Updates)
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Updates)
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allocate(S_inv_t(dim,dim))
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call Transpose(S_inv, S_inv_t, dim)
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!! Write current S and S_inv to file for check in Octave
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!! Write current S and S_inv to file for check in Octave
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open(unit = 2000, file = "Slater_old.dat")
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open(unit = 2000, file = "Slater_old.dat")
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open(unit = 3000, file = "Slater_old_inv.dat")
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open(unit = 3000, file = "Slater_old_inv.dat")
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@ -52,7 +53,8 @@ program QMCChem_dataset_test
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end do
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end do
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!! Update S_inv
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!! Update S_inv
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call MaponiA3(S_inv, dim, n_updates, Updates, Updates_index)
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call MaponiA3(S_inv_t, dim, n_updates, Updates, Updates_index)
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call Transpose(S_inv_t, S_inv, dim)
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!! Write new S and S_inv to file for check in Octave
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!! Write new S and S_inv to file for check in Octave
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open(unit = 4000, file = "Slater.dat")
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open(unit = 4000, file = "Slater.dat")
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@ -68,5 +70,5 @@ program QMCChem_dataset_test
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close(4000)
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close(4000)
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close(5000)
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close(5000)
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deallocate(S, S_inv, Updates, Updates_index)
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deallocate(S, S_inv, S_inv_t, Updates, Updates_index)
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end program
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end program
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@ -30,7 +30,7 @@ void MaponiA3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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for (k = 1; k < N_updates + 1; k++) {
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for (k = 1; k < N_updates + 1; k++) {
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for (i = 1; i < Dim + 1; i++) {
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for (i = 1; i < Dim + 1; i++) {
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for (j = 1; j < Dim + 1; j++) {
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for (j = 1; j < Dim + 1; j++) {
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ylk[0][k][i] += Slater_inv[(i-1) + (j-1)*Dim]
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ylk[0][k][i] += Slater_inv[(i-1)*Dim + (j-1)]
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* Updates[(k-1)*Dim + (j-1)];
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* Updates[(k-1)*Dim + (j-1)];
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}
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}
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}
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}
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@ -70,7 +70,7 @@ void MaponiA3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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// a new pointer 'copy' that points to whereever 'Slater_inv' points to now.
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// a new pointer 'copy' that points to whereever 'Slater_inv' points to now.
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double *copy = Slater_inv;
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double *copy = Slater_inv;
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Slater_inv = transpose(Slater_inv, Dim);
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// Slater_inv = transpose(Slater_inv, Dim);
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// Construct A-inverse from A0-inverse and the ylk
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// Construct A-inverse from A0-inverse and the ylk
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for (l = 0; l < N_updates; l++) { // l = 0, 1
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for (l = 0; l < N_updates; l++) { // l = 0, 1
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@ -85,7 +85,7 @@ void MaponiA3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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Slater_inv = matMul(Al, Slater_inv, Dim);
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Slater_inv = matMul(Al, Slater_inv, Dim);
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}
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}
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Slater_inv = transpose(Slater_inv, Dim);
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// Slater_inv = transpose(Slater_inv, Dim);
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// Assign the new values of 'Slater_inv' to the old values in 'copy[][]'
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// Assign the new values of 'Slater_inv' to the old values in 'copy[][]'
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for (i = 0; i < Dim; i++) {
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for (i = 0; i < Dim; i++) {
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@ -1,4 +1,5 @@
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module Sherman_Morrison
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module Sherman_Morrison
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use, intrinsic :: iso_c_binding, only : c_int, c_double
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interface
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interface
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subroutine MaponiA3(Slater_inv, dim, n_updates, Updates, Updates_index) bind(C, name="MaponiA3_f")
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subroutine MaponiA3(Slater_inv, dim, n_updates, Updates, Updates_index) bind(C, name="MaponiA3_f")
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use, intrinsic :: iso_c_binding, only : c_int, c_double
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use, intrinsic :: iso_c_binding, only : c_int, c_double
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@ -7,7 +7,7 @@ def rl(rf):
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with h5py.File('datasets.hdf5', 'w') as f:
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with h5py.File('datasets.hdf5', 'w') as f:
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with open('dataset.dat', 'r') as rf:
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with open('datasets.dat', 'r') as rf:
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while(1):
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while(1):
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line = rl(rf)
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line = rl(rf)
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if not line or not line.startswith('#START_PACKET'):
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if not line or not line.startswith('#START_PACKET'):
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