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Read electrons from trexio
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org/qmckl_trexio.org
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org/qmckl_trexio.org
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#+TITLE: TREXIO I/O library
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#+SETUPFILE: ../tools/theme.setup
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#+INCLUDE: ../tools/lib.org
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The [[https://github.com/trex-coe/trexio][TREXIO library]] enables easy and efficient input/output of wave
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function parameters. In this section we provide high-level functions
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to prepare the context by reading the required data from a TREXIO file.
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* Headers :noexport:
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#+begin_src elisp :noexport :results none
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(org-babel-lob-ingest "../tools/lib.org")
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#+end_src
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#+begin_src c :tangle (eval c_test) :noweb yes
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#include "qmckl.h"
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#include <assert.h>
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#include <math.h>
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#ifdef HAVE_CONFIG_H
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#include "config.h"
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#endif
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#include "chbrclf.h"
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int main() {
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qmckl_context context;
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context = qmckl_context_create();
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#ifdef HAVE_TREXIO
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#+end_src
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#+begin_src c :tangle (eval c)
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#ifdef HAVE_CONFIG_H
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#include "config.h"
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#endif
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#ifdef HAVE_STDINT_H
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#include <stdint.h>
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#elif HAVE_INTTYPES_H
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#include <inttypes.h>
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#endif
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#ifdef HAVE_TREXIO
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#include <trexio.h>
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#endif
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#include <stdlib.h>
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#include <string.h>
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#include <stdbool.h>
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#include <assert.h>
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#include <math.h>
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#include <stdio.h>
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#include "qmckl.h"
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#+end_src
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* Local functions
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Functions defined in this section are all local: they should not be
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exposed in the API. To identify them, we append an underscore to
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their name.
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** Open file
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We first define a helper function to open a file by first trying to
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use the TEXT back end, and then the HDF5 back end. If both
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strategies fail, a ~NULL~ pointer is returned. This will allow to
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open only once the file and call multiple small functions to read
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groups of data by passing the ~trexio_t~ handle.
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#+begin_src c :tangle (eval c)
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#ifdef HAVE_TREXIO
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trexio_t* qmckl_trexio_open_(const char* file_name, qmckl_exit_code* rc)
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{
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*rc = QMCKL_SUCCESS;
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trexio_t* file = NULL;
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file = trexio_open(file_name, 'r', TREXIO_TEXT, rc);
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if (file != NULL) return file;
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file = trexio_open(file_name, 'r', TREXIO_HDF5, rc);
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if (file != NULL) return file;
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*rc = QMCKL_FAILURE;
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return NULL;
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}
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#endif
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#+end_src
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** Electron
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In this section we read all the data into the electron data structure.
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#+begin_src c :tangle (eval c)
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#ifdef HAVE_TREXIO
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qmckl_exit_code
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qmckl_trexio_read_electron_(qmckl_context context, trexio_t* const file)
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{
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// Should not be possible by construction.
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assert (context != (qmckl_context) 0);
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assert (file != NULL);
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int rcio = 0;
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int64_t up_num = 0;
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int64_t dn_num = 0;
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rcio = trexio_read_electron_up_num_64(file, &up_num);
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if (rcio != TREXIO_SUCCESS) {
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return qmckl_failwith( context,
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QMCKL_FAILURE,
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"trexio_read_electron_up_num",
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trexio_string_of_error(rcio));
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}
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assert (up_num >= 0);
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rcio = trexio_read_electron_dn_num_64(file, &dn_num);
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if (rcio != TREXIO_SUCCESS) {
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return qmckl_failwith( context,
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QMCKL_FAILURE,
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"trexio_read_electron_dn_num",
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trexio_string_of_error(rcio));
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}
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assert (dn_num >= 0);
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qmckl_exit_code rc;
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rc = qmckl_set_electron_num(context, up_num, dn_num);
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return rc;
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}
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#endif
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#+end_src
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* Read everything
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#+begin_src c :tangle (eval h_func)
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qmckl_exit_code qmckl_trexio_read(const qmckl_context context, const char* file_name);
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#+end_src
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#+begin_src c :tangle (eval c)
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qmckl_exit_code
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qmckl_trexio_read(const qmckl_context context, const char* file_name)
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{
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return false;
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}
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qmckl_exit_code rc;
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#ifdef HAVE_TREXIO
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trexio_t* file = qmckl_trexio_open_(file_name, &rc);
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if (file == NULL) {
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trexio_close(file);
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return qmckl_failwith( context,
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QMCKL_INVALID_ARG_2,
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"qmckl_trexio_read",
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trexio_string_of_error(rc));
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}
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assert (file != NULL);
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rc = qmckl_trexio_read_electron_(context, file);
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printf("%d %d\n", rc, QMCKL_SUCCESS);
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if (rc != QMCKL_SUCCESS) {
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trexio_close(file);
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return qmckl_failwith( context,
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QMCKL_FAILURE,
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"qmckl_trexio_read",
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"Error reading electron");
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}
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trexio_close(file);
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file = NULL;
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#else
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rc = qmckl_failwith( context,
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QMCKL_FAILURE,
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"qmckl_trexio_read",
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"QMCkl was not compiled without TREXIO");
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#endif
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return rc;
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}
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#+end_src
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* Test
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#+begin_src c :tangle (eval c_test)
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#ifdef HAVE_TREXIO
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qmckl_exit_code rc;
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char fname[256];
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char message[256];
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rc = qmckl_trexio_read(context, "share/qmckl/test_data/chbrclf");
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if (rc != QMCKL_SUCCESS) {
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printf("%s\n", qmckl_string_of_error(rc));
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qmckl_get_error(context, &rc, fname, message);
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printf("%s\n", fname);
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printf("%s\n", message);
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}
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assert ( rc == QMCKL_SUCCESS );
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int64_t num;
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rc = qmckl_get_electron_up_num(context, &num);
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assert (num == chbrclf_elec_up_num);
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rc = qmckl_get_electron_down_num(context, &num);
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assert (num == chbrclf_elec_dn_num);
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#endif
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#+end_src
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* End of files :noexport:
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*** Test
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#+begin_src c :tangle (eval c_test)
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if (qmckl_context_destroy(context) != QMCKL_SUCCESS)
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return QMCKL_FAILURE;
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#endif
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return 0;
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}
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#+end_src
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# -*- mode: org -*-
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# vim: syntax=c
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0
share/qmckl/test_data/chbrclf/.lock
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0
share/qmckl/test_data/chbrclf/.lock
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share/qmckl/test_data/chbrclf/ao.txt
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536
share/qmckl/test_data/chbrclf/ao.txt
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rank_ao_shell 1
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dims_ao_shell 0 263
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rank_ao_normalization 1
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dims_ao_normalization 0 263
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ao_cartesian_isSet 1
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ao_cartesian 1
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ao_num_isSet 1
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ao_num 263
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ao_shell
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|
||||
1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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|
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|
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1.7320508075688772e+00
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1.7320508075688772e+00
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9.9999999999999978e-01
|
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1.7320508075688772e+00
|
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9.9999999999999978e-01
|
||||
1.0000000000000000e+00
|
||||
1.7320508075688772e+00
|
||||
1.7320508075688772e+00
|
||||
1.0000000000000000e+00
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||||
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|
||||
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1.0000000000000000e+00
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||||
1.7320508075688776e+00
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||||
1.7320508075688776e+00
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||||
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|
||||
1.7320508075688776e+00
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|
||||
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||||
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2.2360679774997898e+00
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3.8729833462074166e+00
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2.2360679774997894e+00
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||||
1.0000000000000000e+00
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||||
2.2360679774997898e+00
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||||
2.2360679774997894e+00
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||||
1.0000000000000000e+00
|
||||
1.0000000000000000e+00
|
||||
2.2360679774997894e+00
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2.2360679774997894e+00
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||||
2.2360679774997894e+00
|
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3.8729833462074157e+00
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||||
2.2360679774997894e+00
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||||
1.0000000000000000e+00
|
||||
2.2360679774997894e+00
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||||
2.2360679774997894e+00
|
||||
1.0000000000000000e+00
|
||||
1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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||||
1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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||||
1.0000000000000002e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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||||
1.0000000000000000e+00
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||||
1.0000000000000000e+00
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||||
1.0000000000000000e+00
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||||
1.7320508075688774e+00
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||||
1.7320508075688772e+00
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||||
1.0000000000000000e+00
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1.7320508075688774e+00
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||||
1.0000000000000000e+00
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1.0000000000000000e+00
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1.7320508075688776e+00
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1.7320508075688776e+00
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1.0000000000000000e+00
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1.7320508075688776e+00
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1.0000000000000000e+00
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||||
1.0000000000000000e+00
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||||
1.0000000000000000e+00
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1.0000000000000000e+00
|
||||
1.0000000000000000e+00
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||||
1.0000000000000000e+00
|
||||
1.0000000000000000e+00
|
||||
1.0000000000000002e+00
|
||||
1.0000000000000000e+00
|
||||
1.0000000000000000e+00
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||||
1.0000000000000000e+00
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||||
1.0000000000000000e+00
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||||
1.0000000000000000e+00
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||||
1.0000000000000000e+00
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||||
1.0000000000000000e+00
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||||
1.0000000000000000e+00
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||||
1.0000000000000000e+00
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||||
1.0000000000000000e+00
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||||
1.0000000000000000e+00
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||||
1.7320508075688774e+00
|
||||
1.7320508075688774e+00
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||||
1.0000000000000000e+00
|
||||
1.7320508075688774e+00
|
||||
1.0000000000000000e+00
|
||||
1.0000000000000000e+00
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||||
1.7320508075688772e+00
|
||||
1.7320508075688772e+00
|
||||
1.0000000000000000e+00
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||||
1.7320508075688772e+00
|
||||
1.0000000000000000e+00
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||||
1.0000000000000000e+00
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||||
1.7320508075688774e+00
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||||
1.7320508075688774e+00
|
||||
1.0000000000000000e+00
|
||||
1.7320508075688774e+00
|
||||
1.0000000000000000e+00
|
||||
1.0000000000000000e+00
|
||||
2.2360679774997902e+00
|
||||
2.2360679774997902e+00
|
||||
2.2360679774997902e+00
|
||||
3.8729833462074170e+00
|
||||
2.2360679774997902e+00
|
||||
1.0000000000000000e+00
|
||||
2.2360679774997902e+00
|
||||
2.2360679774997902e+00
|
||||
1.0000000000000000e+00
|
||||
1.0000000000000000e+00
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||||
2.2360679774997902e+00
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||||
2.2360679774997902e+00
|
||||
2.2360679774997902e+00
|
||||
3.8729833462074170e+00
|
||||
2.2360679774997902e+00
|
||||
1.0000000000000000e+00
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||||
2.2360679774997902e+00
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2.2360679774997902e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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||||
1.0000000000000000e+00
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||||
1.0000000000000000e+00
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1.0000000000000000e+00
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||||
1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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||||
1.0000000000000000e+00
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||||
1.0000000000000000e+00
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1.7320508075688770e+00
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1.7320508075688770e+00
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1.0000000000000000e+00
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1.7320508075688770e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.7320508075688774e+00
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1.7320508075688774e+00
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||||
1.0000000000000000e+00
|
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1.7320508075688774e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.7320508075688770e+00
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1.7320508075688770e+00
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||||
1.0000000000000000e+00
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1.7320508075688770e+00
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1.0000000000000000e+00
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||||
1.0000000000000000e+00
|
||||
2.2360679774997898e+00
|
||||
2.2360679774997898e+00
|
||||
2.2360679774997902e+00
|
||||
3.8729833462074170e+00
|
||||
2.2360679774997898e+00
|
||||
9.9999999999999989e-01
|
||||
2.2360679774997902e+00
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||||
2.2360679774997898e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
|
||||
2.2360679774997894e+00
|
||||
2.2360679774997894e+00
|
||||
2.2360679774997894e+00
|
||||
3.8729833462074175e+00
|
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2.2360679774997894e+00
|
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1.0000000000000000e+00
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2.2360679774997894e+00
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2.2360679774997894e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.7320508075688774e+00
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1.7320508075688774e+00
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1.0000000000000000e+00
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1.7320508075688774e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.7320508075688772e+00
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1.7320508075688772e+00
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1.0000000000000000e+00
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1.7320508075688772e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.7320508075688776e+00
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1.7320508075688776e+00
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1.0000000000000000e+00
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1.7320508075688776e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.7320508075688774e+00
|
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1.7320508075688774e+00
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||||
1.0000000000000000e+00
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1.7320508075688774e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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2.2360679774997898e+00
|
||||
2.2360679774997898e+00
|
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2.2360679774997898e+00
|
||||
3.8729833462074170e+00
|
||||
2.2360679774997898e+00
|
||||
1.0000000000000000e+00
|
||||
2.2360679774997898e+00
|
||||
2.2360679774997898e+00
|
||||
1.0000000000000000e+00
|
||||
1.0000000000000000e+00
|
||||
2.2360679774997902e+00
|
||||
2.2360679774997898e+00
|
||||
2.2360679774997902e+00
|
||||
3.8729833462074170e+00
|
||||
2.2360679774997898e+00
|
||||
1.0000000000000002e+00
|
||||
2.2360679774997902e+00
|
||||
2.2360679774997902e+00
|
||||
1.0000000000000000e+00
|
||||
1223
share/qmckl/test_data/chbrclf/basis.txt
Normal file
1223
share/qmckl/test_data/chbrclf/basis.txt
Normal file
File diff suppressed because it is too large
Load Diff
4
share/qmckl/test_data/chbrclf/electron.txt
Normal file
4
share/qmckl/test_data/chbrclf/electron.txt
Normal file
@ -0,0 +1,4 @@
|
||||
electron_up_num_isSet 1
|
||||
electron_up_num 34
|
||||
electron_dn_num_isSet 1
|
||||
electron_dn_num 34
|
||||
11
share/qmckl/test_data/chbrclf/metadata.txt
Normal file
11
share/qmckl/test_data/chbrclf/metadata.txt
Normal file
@ -0,0 +1,11 @@
|
||||
rank_metadata_code 0
|
||||
rank_metadata_author 0
|
||||
metadata_code_num_isSet 0
|
||||
metadata_author_num_isSet 0
|
||||
len_metadata_package_version 6
|
||||
metadata_package_version
|
||||
0.3.0
|
||||
len_metadata_description 0
|
||||
metadata_description
|
||||
metadata_code
|
||||
metadata_author
|
||||
58926
share/qmckl/test_data/chbrclf/mo.txt
Normal file
58926
share/qmckl/test_data/chbrclf/mo.txt
Normal file
File diff suppressed because it is too large
Load Diff
39
share/qmckl/test_data/chbrclf/nucleus.txt
Normal file
39
share/qmckl/test_data/chbrclf/nucleus.txt
Normal file
@ -0,0 +1,39 @@
|
||||
rank_nucleus_charge 1
|
||||
dims_nucleus_charge 0 5
|
||||
rank_nucleus_coord 2
|
||||
dims_nucleus_coord 0 5
|
||||
dims_nucleus_coord 1 3
|
||||
rank_nucleus_label 1
|
||||
dims_nucleus_label 0 5
|
||||
nucleus_num_isSet 1
|
||||
nucleus_num 5
|
||||
len_nucleus_point_group 0
|
||||
nucleus_point_group
|
||||
nucleus_charge
|
||||
6.0000000000000000e+00
|
||||
1.0000000000000000e+00
|
||||
9.0000000000000000e+00
|
||||
1.7000000000000000e+01
|
||||
3.5000000000000000e+01
|
||||
nucleus_coord
|
||||
1.0962433534584579e+00
|
||||
8.9070540169738155e-01
|
||||
7.7770922802588915e-01
|
||||
1.1684592373426630e+00
|
||||
1.1256607200533930e+00
|
||||
2.8333703148293430e+00
|
||||
1.4870972977121319e+00
|
||||
3.1196524844787969e+00
|
||||
-3.8554381384115000e-01
|
||||
3.4976638499838888e+00
|
||||
-1.3029208100731819e+00
|
||||
-1.2722203194390641e-01
|
||||
-2.3025745920813350e+00
|
||||
-3.5420270605050352e-01
|
||||
-5.3341299343176142e-02
|
||||
nucleus_label
|
||||
C
|
||||
H
|
||||
F
|
||||
Cl
|
||||
Br
|
||||
Loading…
Reference in New Issue
Block a user