mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-12-22 20:36:01 +01:00
1361 lines
36 KiB
Org Mode
1361 lines
36 KiB
Org Mode
#+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://trex-coe.github.io/trexio/trex.html][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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#include <stdio.h>
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#include <stdlib.h>
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#include <string.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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#include "qmckl_memory_private_type.h"
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#include "qmckl_memory_private_func.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 ~_X~ to
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their name.
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Users are not able to call directly these functions, so by
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construction the context can't be ~NULL~, hence we can check this
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with an ~assert~ statement.
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In the functions defined in this section, we use as local variables
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- ~rc~: the return code for QMCkl functions
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- ~rcio~: the return code for TREXIO functions.
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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_X(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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/* TODO
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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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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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We read the number of up-spin and down-spin electrons.
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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_X(qmckl_context context, trexio_t* const file)
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{
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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 = 0L;
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int64_t dn_num = 0L;
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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 >= 0L);
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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 >= 0L);
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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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** Nucleus
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In this section we read the number of nuclei, the molecular geometry and nuclear charges.
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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_nucleus_X(qmckl_context context, trexio_t* const file)
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{
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assert (context != (qmckl_context) 0);
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assert (file != NULL);
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qmckl_exit_code rc;
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int rcio = 0;
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#+end_src
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*** Number of nuclei
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#+begin_src c :tangle (eval c)
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int64_t nucleus_num = 0L;
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rcio = trexio_read_nucleus_num_64(file, &nucleus_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_nucleus_num",
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trexio_string_of_error(rcio));
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}
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assert (nucleus_num > 0);
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rc = qmckl_set_nucleus_num(context, nucleus_num);
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if (rc != QMCKL_SUCCESS)
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return rc;
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#+end_src
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*** Nuclear charges
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#+begin_src c :tangle (eval c)
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{
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qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
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mem_info.size = nucleus_num * sizeof(double);
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double* nucl_charge = (double*) qmckl_malloc(context, mem_info);
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if (nucl_charge == NULL) {
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return qmckl_failwith( context,
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QMCKL_ALLOCATION_FAILED,
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"qmckl_trexio_read_nucleus_X",
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NULL);
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}
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assert (nucl_charge != NULL);
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rcio = trexio_read_safe_nucleus_charge_64(file, nucl_charge, nucleus_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_nucleus_charge",
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trexio_string_of_error(rcio));
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}
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rc = qmckl_set_nucleus_charge(context, nucl_charge, nucleus_num);
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qmckl_free(context, nucl_charge);
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nucl_charge = NULL;
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if (rc != QMCKL_SUCCESS)
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return rc;
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}
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#+end_src
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*** Nuclear coordinates
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Now, we read the molecular geometry. It is stored in normal format
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in the TREXIO file (~'N'~), so it will be automatically transposed internally.
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#+begin_src c :tangle (eval c)
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{
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qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
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mem_info.size = nucleus_num * 3 * sizeof(double);
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double* nucl_coord = (double*) qmckl_malloc(context, mem_info);
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if (nucl_coord == NULL) {
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return qmckl_failwith( context,
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QMCKL_ALLOCATION_FAILED,
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"qmckl_trexio_read_nucleus_X",
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NULL);
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}
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assert (nucl_coord != NULL);
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rcio = trexio_read_safe_nucleus_coord_64(file, nucl_coord, 3*nucleus_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_nucleus_charge",
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trexio_string_of_error(rcio));
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}
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rc = qmckl_set_nucleus_coord(context, 'N', nucl_coord, 3*nucleus_num);
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qmckl_free(context, nucl_coord);
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nucl_coord = NULL;
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if (rc != QMCKL_SUCCESS) {
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return rc;
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}
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}
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#+end_src
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#+begin_src c :tangle (eval c)
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assert ( qmckl_nucleus_provided(context) );
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return QMCKL_SUCCESS;
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}
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#endif
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#+end_src
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** Basis set and AOs
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In this section we read the atomic basis set and atomic orbitals.
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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_ao_X(qmckl_context context, trexio_t* const file)
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{
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assert (context != (qmckl_context) 0);
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assert (file != NULL);
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qmckl_exit_code rc;
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int rcio = 0;
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int64_t nucleus_num = 0L;
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rc = qmckl_get_nucleus_num(context, &nucleus_num);
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if (rc != QMCKL_SUCCESS)
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return rc;
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#+end_src
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*** Basis set type
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#+begin_src c :tangle (eval c)
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#define MAX_STR_LEN 1024
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char basis_type[MAX_STR_LEN];
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rcio = trexio_read_basis_type(file, basis_type, MAX_STR_LEN);
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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_basis_type",
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trexio_string_of_error(rcio));
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}
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if (basis_type[0] == 'G') {
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rc = qmckl_set_ao_basis_type(context, basis_type[0]);
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} else {
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return qmckl_failwith( context,
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QMCKL_FAILURE,
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"trexio_read_basis_type",
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"Invalid basis type");
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}
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if (rc != QMCKL_SUCCESS)
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return rc;
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#+end_src
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*** Number of shells
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#+begin_src c :tangle (eval c)
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int64_t shell_num = 0L;
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rcio = trexio_read_basis_shell_num_64(file, &shell_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_basis_shell_num",
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trexio_string_of_error(rcio));
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}
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assert (shell_num > 0);
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rc = qmckl_set_ao_basis_shell_num(context, shell_num);
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if (rc != QMCKL_SUCCESS)
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return rc;
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#+end_src
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*** Number of primitives
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#+begin_src c :tangle (eval c)
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int64_t prim_num = 0L;
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rcio = trexio_read_basis_prim_num_64(file, &prim_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_basis_prim_num",
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trexio_string_of_error(rcio));
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}
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assert (prim_num > 0);
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rc = qmckl_set_ao_basis_prim_num(context, prim_num);
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if (rc != QMCKL_SUCCESS)
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return rc;
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#+end_src
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*** Number of atomic orbitals
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#+begin_src c :tangle (eval c)
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int64_t ao_num = 0LL;
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rcio = trexio_read_ao_num_64(file, &ao_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_ao_num",
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trexio_string_of_error(rcio));
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}
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assert (ao_num > 0);
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rc = qmckl_set_ao_basis_ao_num(context, ao_num);
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if (rc != QMCKL_SUCCESS)
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return rc;
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#+end_src
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*** Nucleus_index array
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#+begin_src c :tangle (eval c)
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{
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qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
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/* Allocate array for data */
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mem_info.size = nucleus_num * sizeof(int64_t);
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int64_t* nucleus_index = (int64_t*) qmckl_malloc(context, mem_info);
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if (nucleus_index == NULL) {
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return qmckl_failwith( context,
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QMCKL_ALLOCATION_FAILED,
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"qmckl_trexio_read_basis_nucleus_index_X",
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NULL);
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}
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assert (nucleus_index != NULL);
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/* Allocate temporary array */
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mem_info.size = shell_num * sizeof(int64_t);
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int64_t* tmp_array = (int64_t*) qmckl_malloc(context, mem_info);
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if (tmp_array == NULL) {
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qmckl_free(context, nucleus_index);
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nucleus_index = NULL;
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return qmckl_failwith( context,
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QMCKL_ALLOCATION_FAILED,
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"qmckl_trexio_read_basis_nucleus_index_X",
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NULL);
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}
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assert (tmp_array != NULL);
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/* Read in the temporary array */
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rcio = trexio_read_safe_basis_nucleus_index_64(file, tmp_array, shell_num);
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if (rcio != TREXIO_SUCCESS) {
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qmckl_free(context, tmp_array);
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tmp_array = NULL;
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qmckl_free(context, nucleus_index);
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nucleus_index = NULL;
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return qmckl_failwith( context,
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QMCKL_FAILURE,
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"trexio_read_basis_nucleus_index",
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trexio_string_of_error(rcio));
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}
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/* Reformat data */
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for (int i=shell_num-1 ; i>=0 ; --i) {
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const int k = tmp_array[i];
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if (k < 0 || k >= nucleus_num) {
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qmckl_free(context, tmp_array);
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tmp_array = NULL;
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qmckl_free(context, nucleus_index);
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nucleus_index = NULL;
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return qmckl_failwith( context,
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QMCKL_FAILURE,
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"trexio_read_basis_nucleus_index",
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"Irrelevant data in TREXIO file");
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}
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nucleus_index[k] = i;
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}
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qmckl_free(context, tmp_array);
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tmp_array = NULL;
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/* Store data */
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rc = qmckl_set_ao_basis_nucleus_index(context, nucleus_index, shell_num);
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qmckl_free(context, nucleus_index);
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nucleus_index = NULL;
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if (rc != QMCKL_SUCCESS)
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return rc;
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}
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#+end_src
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*** Number of shells per nucleus
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#+begin_src c :tangle (eval c)
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{
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qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
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/* Allocate array for data */
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mem_info.size = nucleus_num * sizeof(int64_t);
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int64_t* nucleus_shell_num = (int64_t*) qmckl_malloc(context, mem_info);
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if (nucleus_shell_num == NULL) {
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return qmckl_failwith( context,
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QMCKL_ALLOCATION_FAILED,
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"qmckl_trexio_read_basis_nucleus_shell_num_X",
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NULL);
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}
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assert (nucleus_shell_num != NULL);
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/* Allocate temporary array */
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mem_info.size = shell_num * sizeof(int64_t);
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int64_t* tmp_array = (int64_t*) qmckl_malloc(context, mem_info);
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if (tmp_array == NULL) {
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qmckl_free(context, nucleus_shell_num);
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nucleus_shell_num = NULL;
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return qmckl_failwith( context,
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QMCKL_ALLOCATION_FAILED,
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"qmckl_trexio_read_basis_nucleus_shell_num_X",
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NULL);
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}
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assert (tmp_array != NULL);
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/* Read in the temporary array */
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rcio = trexio_read_safe_basis_nucleus_index_64(file, tmp_array, shell_num);
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if (rcio != TREXIO_SUCCESS) {
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qmckl_free(context, tmp_array);
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tmp_array = NULL;
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qmckl_free(context, nucleus_shell_num);
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nucleus_shell_num = NULL;
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return qmckl_failwith( context,
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QMCKL_FAILURE,
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"trexio_read_basis_nucleus_shell_num",
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trexio_string_of_error(rcio));
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}
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/* Reformat data */
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for (int i=0 ; i<nucleus_num ; ++i) {
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nucleus_shell_num[i] = 0;
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}
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|
|
for (int i=0 ; i<shell_num ; ++i) {
|
|
const int k = tmp_array[i];
|
|
if (k < 0 || k >= nucleus_num) {
|
|
qmckl_free(context, tmp_array);
|
|
tmp_array = NULL;
|
|
qmckl_free(context, nucleus_shell_num);
|
|
nucleus_shell_num = NULL;
|
|
return qmckl_failwith( context,
|
|
QMCKL_FAILURE,
|
|
"trexio_read_basis_nucleus_shell_num",
|
|
"Irrelevant data in TREXIO file");
|
|
}
|
|
nucleus_shell_num[k] += 1;
|
|
}
|
|
|
|
qmckl_free(context, tmp_array);
|
|
tmp_array = NULL;
|
|
|
|
/* Store data */
|
|
rc = qmckl_set_ao_basis_nucleus_shell_num(context, nucleus_shell_num, shell_num);
|
|
|
|
qmckl_free(context, nucleus_shell_num);
|
|
nucleus_shell_num = NULL;
|
|
|
|
if (rc != QMCKL_SUCCESS)
|
|
return rc;
|
|
}
|
|
#+end_src
|
|
|
|
*** Angular momentum
|
|
|
|
#+begin_src c :tangle (eval c)
|
|
{
|
|
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
|
|
|
|
/* Allocate array for data */
|
|
mem_info.size = shell_num * sizeof(int32_t);
|
|
|
|
int32_t* shell_ang_mom = (int32_t*) qmckl_malloc(context, mem_info);
|
|
|
|
if (shell_ang_mom == NULL) {
|
|
return qmckl_failwith( context,
|
|
QMCKL_ALLOCATION_FAILED,
|
|
"qmckl_trexio_read_basis_shell_ang_mom_X",
|
|
NULL);
|
|
}
|
|
|
|
assert (shell_ang_mom != NULL);
|
|
|
|
/* Read data */
|
|
rcio = trexio_read_safe_basis_shell_ang_mom_32(file, shell_ang_mom, shell_num);
|
|
if (rcio != TREXIO_SUCCESS) {
|
|
qmckl_free(context, shell_ang_mom);
|
|
shell_ang_mom = NULL;
|
|
return qmckl_failwith( context,
|
|
QMCKL_FAILURE,
|
|
"trexio_read_basis_shell_ang_mom",
|
|
trexio_string_of_error(rcio));
|
|
}
|
|
|
|
/* Store data */
|
|
rc = qmckl_set_ao_basis_shell_ang_mom(context, shell_ang_mom, shell_num);
|
|
|
|
qmckl_free(context, shell_ang_mom);
|
|
shell_ang_mom = NULL;
|
|
|
|
if (rc != QMCKL_SUCCESS)
|
|
return rc;
|
|
}
|
|
#+end_src
|
|
|
|
*** Number of primitives per shell
|
|
|
|
#+begin_src c :tangle (eval c)
|
|
{
|
|
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
|
|
|
|
/* Allocate array for data */
|
|
mem_info.size = shell_num * sizeof(int64_t);
|
|
|
|
int64_t* shell_prim_num = (int64_t*) qmckl_malloc(context, mem_info);
|
|
|
|
if (shell_prim_num == NULL) {
|
|
return qmckl_failwith( context,
|
|
QMCKL_ALLOCATION_FAILED,
|
|
"qmckl_trexio_read_basis_shell_index",
|
|
NULL);
|
|
}
|
|
|
|
assert (shell_prim_num != NULL);
|
|
|
|
/* Allocate temporary array */
|
|
mem_info.size = prim_num * sizeof(int64_t);
|
|
|
|
int64_t* tmp_array = (int64_t*) qmckl_malloc(context, mem_info);
|
|
|
|
if (tmp_array == NULL) {
|
|
qmckl_free(context, shell_prim_num);
|
|
shell_prim_num = NULL;
|
|
return qmckl_failwith( context,
|
|
QMCKL_ALLOCATION_FAILED,
|
|
"qmckl_trexio_read_basis_shell_index",
|
|
NULL);
|
|
}
|
|
|
|
assert (tmp_array != NULL);
|
|
|
|
/* Read data */
|
|
rcio = trexio_read_safe_basis_shell_index_64 (file, tmp_array, prim_num);
|
|
if (rcio != TREXIO_SUCCESS) {
|
|
qmckl_free(context, shell_prim_num);
|
|
shell_prim_num = NULL;
|
|
qmckl_free(context, tmp_array);
|
|
tmp_array = NULL;
|
|
return qmckl_failwith( context,
|
|
QMCKL_FAILURE,
|
|
"qmckl_trexio_read_basis_shell_index",
|
|
trexio_string_of_error(rcio));
|
|
}
|
|
|
|
/* Reformat data */
|
|
for (int i=0 ; i<shell_num ; ++i) {
|
|
shell_prim_num[i] = 0;
|
|
}
|
|
|
|
for (int i=0 ; i<prim_num ; ++i) {
|
|
const int k = tmp_array[i];
|
|
if (k < 0 || k >= shell_num) {
|
|
qmckl_free(context, tmp_array);
|
|
qmckl_free(context, shell_prim_num);
|
|
char msg[128];
|
|
sprintf(&msg[0], "Irrelevant data in TREXIO file: k = %d", k);
|
|
return qmckl_failwith( context,
|
|
QMCKL_FAILURE,
|
|
"qmckl_trexio_read_basis_shell_index",
|
|
&msg[0]);
|
|
}
|
|
shell_prim_num[k] += 1;
|
|
}
|
|
|
|
qmckl_free(context, tmp_array);
|
|
tmp_array = NULL;
|
|
|
|
/* Store data */
|
|
rc = qmckl_set_ao_basis_shell_prim_num(context, shell_prim_num, shell_num);
|
|
|
|
qmckl_free(context, shell_prim_num);
|
|
shell_prim_num = NULL;
|
|
|
|
if (rc != QMCKL_SUCCESS)
|
|
return rc;
|
|
}
|
|
#+end_src
|
|
|
|
*** Indices of the primitives
|
|
|
|
#+begin_src c :tangle (eval c)
|
|
{
|
|
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
|
|
|
|
/* Allocate array for data */
|
|
mem_info.size = shell_num * sizeof(int64_t);
|
|
|
|
int64_t* shell_prim_index = (int64_t*) qmckl_malloc(context, mem_info);
|
|
|
|
if (shell_prim_index == NULL) {
|
|
return qmckl_failwith( context,
|
|
QMCKL_ALLOCATION_FAILED,
|
|
"qmckl_trexio_read_basis_shell_prim_index_X",
|
|
NULL);
|
|
}
|
|
|
|
assert (shell_prim_index != NULL);
|
|
|
|
/* Allocate temporary array */
|
|
mem_info.size = prim_num * sizeof(int64_t);
|
|
|
|
int64_t* tmp_array = (int64_t*) qmckl_malloc(context, mem_info);
|
|
|
|
if (tmp_array == NULL) {
|
|
return qmckl_failwith( context,
|
|
QMCKL_ALLOCATION_FAILED,
|
|
"qmckl_trexio_read_basis_shell_prim_index_X",
|
|
NULL);
|
|
}
|
|
|
|
assert (tmp_array != NULL);
|
|
|
|
/* Read data */
|
|
rcio = trexio_read_safe_basis_shell_index_64(file, tmp_array, prim_num);
|
|
if (rcio != TREXIO_SUCCESS) {
|
|
qmckl_free(context, shell_prim_index);
|
|
shell_prim_index = NULL;
|
|
qmckl_free(context, tmp_array);
|
|
tmp_array = NULL;
|
|
return qmckl_failwith( context,
|
|
QMCKL_FAILURE,
|
|
"trexio_read_basis_shell_prim_index",
|
|
trexio_string_of_error(rcio));
|
|
}
|
|
|
|
/* Reformat data */
|
|
for (int i=prim_num-1 ; i>=0 ; --i) {
|
|
const int k = tmp_array[i];
|
|
if (k < 0 || k >= shell_num) {
|
|
qmckl_free(context, tmp_array);
|
|
tmp_array = NULL;
|
|
qmckl_free(context, shell_prim_index);
|
|
shell_prim_index = NULL;
|
|
return qmckl_failwith( context,
|
|
QMCKL_FAILURE,
|
|
"trexio_read_basis_shell_prim_index",
|
|
"Irrelevant data in TREXIO file");
|
|
}
|
|
shell_prim_index[k] = i;
|
|
}
|
|
|
|
qmckl_free(context, tmp_array);
|
|
tmp_array = NULL;
|
|
|
|
/* Store data */
|
|
rc = qmckl_set_ao_basis_shell_prim_index(context, shell_prim_index, shell_num);
|
|
|
|
qmckl_free(context, shell_prim_index);
|
|
shell_prim_index = NULL;
|
|
|
|
if (rc != QMCKL_SUCCESS)
|
|
return rc;
|
|
}
|
|
#+end_src
|
|
|
|
*** Normalization of the shells
|
|
|
|
#+begin_src c :tangle (eval c)
|
|
{
|
|
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
|
|
|
|
/* Allocate array for data */
|
|
mem_info.size = shell_num * sizeof(double);
|
|
|
|
double* shell_factor = (double*) qmckl_malloc(context, mem_info);
|
|
|
|
if (shell_factor == NULL) {
|
|
return qmckl_failwith( context,
|
|
QMCKL_ALLOCATION_FAILED,
|
|
"qmckl_trexio_read_basis_shell_factor_X",
|
|
NULL);
|
|
}
|
|
|
|
assert (shell_factor != NULL);
|
|
|
|
/* Read data */
|
|
rcio = trexio_read_safe_basis_shell_factor_64(file, shell_factor, shell_num);
|
|
if (rcio != TREXIO_SUCCESS) {
|
|
qmckl_free(context, shell_factor);
|
|
shell_factor = NULL;
|
|
return qmckl_failwith( context,
|
|
QMCKL_FAILURE,
|
|
"trexio_read_basis_shell_factor",
|
|
trexio_string_of_error(rcio));
|
|
}
|
|
|
|
/* Store data */
|
|
rc = qmckl_set_ao_basis_shell_factor(context, shell_factor, shell_num);
|
|
|
|
qmckl_free(context, shell_factor);
|
|
shell_factor = NULL;
|
|
|
|
if (rc != QMCKL_SUCCESS)
|
|
return rc;
|
|
}
|
|
#+end_src
|
|
|
|
*** Exponents
|
|
|
|
#+begin_src c :tangle (eval c)
|
|
{
|
|
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
|
|
|
|
/* Allocate array for data */
|
|
mem_info.size = prim_num * sizeof(double);
|
|
|
|
double* exponent = (double*) qmckl_malloc(context, mem_info);
|
|
|
|
if (exponent == NULL) {
|
|
return qmckl_failwith( context,
|
|
QMCKL_ALLOCATION_FAILED,
|
|
"qmckl_trexio_read_basis_exponent_X",
|
|
NULL);
|
|
}
|
|
|
|
assert (exponent != NULL);
|
|
|
|
/* Read data */
|
|
rcio = trexio_read_safe_basis_exponent_64(file, exponent, prim_num);
|
|
if (rcio != TREXIO_SUCCESS) {
|
|
qmckl_free(context, exponent);
|
|
exponent = NULL;
|
|
return qmckl_failwith( context,
|
|
QMCKL_FAILURE,
|
|
"trexio_read_basis_exponent",
|
|
trexio_string_of_error(rcio));
|
|
}
|
|
|
|
/* Store data */
|
|
rc = qmckl_set_ao_basis_exponent(context, exponent, prim_num);
|
|
|
|
qmckl_free(context, exponent);
|
|
exponent = NULL;
|
|
|
|
if (rc != QMCKL_SUCCESS)
|
|
return rc;
|
|
}
|
|
#+end_src
|
|
|
|
*** Coefficients
|
|
|
|
#+begin_src c :tangle (eval c)
|
|
{
|
|
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
|
|
|
|
/* Allocate array for data */
|
|
mem_info.size = prim_num * sizeof(double);
|
|
|
|
double* coefficient = (double*) qmckl_malloc(context, mem_info);
|
|
|
|
if (coefficient == NULL) {
|
|
return qmckl_failwith( context,
|
|
QMCKL_ALLOCATION_FAILED,
|
|
"qmckl_trexio_read_basis_coefficient_X",
|
|
NULL);
|
|
}
|
|
|
|
assert (coefficient != NULL);
|
|
|
|
/* Read data */
|
|
rcio = trexio_read_safe_basis_coefficient_64(file, coefficient, prim_num);
|
|
if (rcio != TREXIO_SUCCESS) {
|
|
qmckl_free(context, coefficient);
|
|
coefficient = NULL;
|
|
return qmckl_failwith( context,
|
|
QMCKL_FAILURE,
|
|
"trexio_read_basis_coefficient",
|
|
trexio_string_of_error(rcio));
|
|
}
|
|
|
|
/* Store data */
|
|
rc = qmckl_set_ao_basis_coefficient(context, coefficient, prim_num);
|
|
|
|
qmckl_free(context, coefficient);
|
|
coefficient = NULL;
|
|
|
|
if (rc != QMCKL_SUCCESS)
|
|
return rc;
|
|
}
|
|
#+end_src
|
|
|
|
*** Normalization of the primitivies
|
|
|
|
#+begin_src c :tangle (eval c)
|
|
{
|
|
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
|
|
|
|
/* Allocate array for data */
|
|
mem_info.size = prim_num * sizeof(double);
|
|
|
|
double* prim_factor = (double*) qmckl_malloc(context, mem_info);
|
|
|
|
if (prim_factor == NULL) {
|
|
return qmckl_failwith( context,
|
|
QMCKL_ALLOCATION_FAILED,
|
|
"qmckl_trexio_read_basis_prim_factor_X",
|
|
NULL);
|
|
}
|
|
|
|
assert (prim_factor != NULL);
|
|
|
|
/* Read data */
|
|
rcio = trexio_read_safe_basis_prim_factor_64(file, prim_factor, prim_num);
|
|
if (rcio != TREXIO_SUCCESS) {
|
|
qmckl_free(context, prim_factor);
|
|
prim_factor = NULL;
|
|
return qmckl_failwith( context,
|
|
QMCKL_FAILURE,
|
|
"trexio_read_basis_prim_factor",
|
|
trexio_string_of_error(rcio));
|
|
}
|
|
|
|
/* Read data */
|
|
rc = qmckl_set_ao_basis_prim_factor(context, prim_factor, prim_num);
|
|
|
|
qmckl_free(context, prim_factor);
|
|
prim_factor = NULL;
|
|
|
|
if (rc != QMCKL_SUCCESS)
|
|
return rc;
|
|
}
|
|
#+end_src
|
|
|
|
*** AO Normalization
|
|
#+begin_src c :tangle (eval c)
|
|
{
|
|
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
|
|
|
|
/* Allocate array for data */
|
|
mem_info.size = ao_num * sizeof(double);
|
|
|
|
double* ao_normalization = (double*) qmckl_malloc(context, mem_info);
|
|
|
|
if (ao_normalization == NULL) {
|
|
return qmckl_failwith( context,
|
|
QMCKL_ALLOCATION_FAILED,
|
|
"qmckl_trexio_read_ao_normalization_X",
|
|
NULL);
|
|
}
|
|
|
|
assert (ao_normalization != NULL);
|
|
|
|
/* Read data */
|
|
rcio = trexio_read_safe_ao_normalization_64(file, ao_normalization, ao_num);
|
|
if (rcio != TREXIO_SUCCESS) {
|
|
qmckl_free(context, ao_normalization);
|
|
ao_normalization = NULL;
|
|
return qmckl_failwith( context,
|
|
QMCKL_FAILURE,
|
|
"trexio_read_ao_normalization",
|
|
trexio_string_of_error(rcio));
|
|
}
|
|
|
|
/* Store data */
|
|
rc = qmckl_set_ao_basis_ao_factor(context, ao_normalization, ao_num);
|
|
|
|
qmckl_free(context, ao_normalization);
|
|
ao_normalization = NULL;
|
|
|
|
if (rc != QMCKL_SUCCESS)
|
|
return rc;
|
|
}
|
|
#+end_src
|
|
|
|
|
|
|
|
#+begin_src c :tangle (eval c)
|
|
|
|
return QMCKL_SUCCESS;
|
|
}
|
|
#endif
|
|
#+end_src
|
|
** Molecular orbitals
|
|
|
|
In this section we read the MO coefficients.
|
|
|
|
#+begin_src c :tangle (eval c)
|
|
#ifdef HAVE_TREXIO
|
|
qmckl_exit_code
|
|
qmckl_trexio_read_mo_X(qmckl_context context, trexio_t* const file)
|
|
{
|
|
assert (context != (qmckl_context) 0);
|
|
assert (file != NULL);
|
|
|
|
qmckl_exit_code rc;
|
|
int rcio = 0;
|
|
int64_t ao_num = 0L;
|
|
|
|
rc = qmckl_get_ao_basis_ao_num(context, &ao_num);
|
|
if (rc != QMCKL_SUCCESS)
|
|
return rc;
|
|
|
|
#+end_src
|
|
|
|
*** Number of MOs
|
|
|
|
#+begin_src c :tangle (eval c)
|
|
int64_t mo_num = 0L;
|
|
|
|
rcio = trexio_read_mo_num_64(file, &mo_num);
|
|
if (rcio != TREXIO_SUCCESS) {
|
|
return qmckl_failwith( context,
|
|
QMCKL_FAILURE,
|
|
"trexio_read_mo_num",
|
|
trexio_string_of_error(rcio));
|
|
}
|
|
|
|
assert (mo_num > 0);
|
|
rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
|
|
|
if (rc != QMCKL_SUCCESS)
|
|
return rc;
|
|
#+end_src
|
|
|
|
*** MO coefficients
|
|
|
|
#+begin_src c :tangle (eval c)
|
|
{
|
|
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
|
|
mem_info.size = ao_num * mo_num * sizeof(double);
|
|
|
|
double* mo_coef = (double*) qmckl_malloc(context, mem_info);
|
|
|
|
if (mo_coef == NULL) {
|
|
return qmckl_failwith( context,
|
|
QMCKL_ALLOCATION_FAILED,
|
|
"qmckl_trexio_read_mo_X",
|
|
NULL);
|
|
}
|
|
|
|
assert (mo_coef != NULL);
|
|
|
|
rcio = trexio_read_mo_coefficient_64(file, mo_coef);
|
|
if (rcio != TREXIO_SUCCESS) {
|
|
return qmckl_failwith( context,
|
|
QMCKL_FAILURE,
|
|
"trexio_read_mo_coefficient",
|
|
trexio_string_of_error(rcio));
|
|
}
|
|
|
|
rc = qmckl_set_mo_basis_coefficient(context, mo_coef, ao_num*mo_num);
|
|
|
|
qmckl_free(context, mo_coef);
|
|
mo_coef = NULL;
|
|
|
|
if (rc != QMCKL_SUCCESS)
|
|
return rc;
|
|
|
|
}
|
|
#+end_src
|
|
|
|
#+begin_src c :tangle (eval c)
|
|
|
|
return QMCKL_SUCCESS;
|
|
}
|
|
#endif
|
|
#+end_src
|
|
|
|
** TODO ECP
|
|
* Read everything
|
|
|
|
#+begin_src c :tangle (eval h_func)
|
|
qmckl_exit_code
|
|
qmckl_trexio_read(const qmckl_context context,
|
|
const char* file_name,
|
|
const int64_t size_max);
|
|
#+end_src
|
|
|
|
#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
|
|
interface
|
|
integer(c_int32_t) function qmckl_trexio_read &
|
|
(context, file_name, size_max) &
|
|
bind(C)
|
|
use, intrinsic :: iso_c_binding
|
|
import
|
|
implicit none
|
|
|
|
integer (c_int64_t) , intent(in) , value :: context
|
|
integer (c_int64_t) , intent(in) , value :: size_max
|
|
character(c_char ) , intent(in) :: file_name(size_max)
|
|
|
|
end function qmckl_trexio_read
|
|
end interface
|
|
#+end_src
|
|
|
|
#+begin_src c :tangle (eval c)
|
|
qmckl_exit_code
|
|
qmckl_trexio_read(const qmckl_context context, const char* file_name, const int64_t size_max)
|
|
{
|
|
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
|
return false;
|
|
}
|
|
|
|
qmckl_exit_code rc;
|
|
char file_name_new[size_max+1];
|
|
strncpy(file_name_new, file_name, size_max);
|
|
file_name_new[size_max] = '\0';
|
|
|
|
#ifdef HAVE_TREXIO
|
|
trexio_t* file = qmckl_trexio_open_X(file_name_new, &rc);
|
|
if (file == NULL) {
|
|
trexio_close(file);
|
|
return qmckl_failwith( context,
|
|
QMCKL_INVALID_ARG_2,
|
|
"qmckl_trexio_read",
|
|
trexio_string_of_error(rc));
|
|
}
|
|
|
|
assert (file != NULL);
|
|
|
|
rc = qmckl_trexio_read_electron_X(context, file);
|
|
if (rc != QMCKL_SUCCESS) {
|
|
trexio_close(file);
|
|
return rc;
|
|
}
|
|
|
|
rc = qmckl_trexio_read_nucleus_X(context, file);
|
|
if (rc != QMCKL_SUCCESS) {
|
|
trexio_close(file);
|
|
return rc;
|
|
}
|
|
|
|
rc = qmckl_trexio_read_ao_X(context, file);
|
|
if (rc != QMCKL_SUCCESS) {
|
|
trexio_close(file);
|
|
return rc;
|
|
}
|
|
|
|
rc = qmckl_trexio_read_mo_X(context, file);
|
|
if (rc != QMCKL_SUCCESS) {
|
|
trexio_close(file);
|
|
return rc;
|
|
}
|
|
|
|
trexio_close(file);
|
|
file = NULL;
|
|
#else
|
|
|
|
rc = qmckl_failwith( context,
|
|
QMCKL_FAILURE,
|
|
"qmckl_trexio_read",
|
|
"QMCkl was compiled without TREXIO");
|
|
#endif
|
|
return rc;
|
|
}
|
|
#+end_src
|
|
|
|
* Test
|
|
|
|
#+begin_src c :tangle (eval c_test)
|
|
#ifdef HAVE_TREXIO
|
|
|
|
qmckl_exit_code rc;
|
|
char filename[256];
|
|
|
|
#ifndef QMCKL_TEST_DIR
|
|
#error "QMCKL_TEST_DIR is not defined"
|
|
#endif
|
|
|
|
strncpy(filename, QMCKL_TEST_DIR,255);
|
|
strncat(filename, "/chbrclf", 255);
|
|
printf("Test file: %s\n", filename);
|
|
|
|
rc = qmckl_trexio_read(context, filename, 255);
|
|
|
|
qmckl_check(context, rc);
|
|
|
|
#+end_src
|
|
|
|
*** Electrons
|
|
|
|
#+begin_src c :tangle (eval c_test)
|
|
printf("Electrons\n");
|
|
int64_t up_num, dn_num;
|
|
rc = qmckl_get_electron_up_num(context, &up_num);
|
|
qmckl_check(context, rc);
|
|
assert (up_num == chbrclf_elec_up_num);
|
|
|
|
rc = qmckl_get_electron_down_num(context, &dn_num);
|
|
qmckl_check(context, rc);
|
|
assert (dn_num == chbrclf_elec_dn_num);
|
|
|
|
#+end_src
|
|
|
|
*** Nuclei
|
|
|
|
#+begin_src c :tangle (eval c_test)
|
|
printf("Nuclei\n");
|
|
|
|
int64_t nucl_num;
|
|
rc = qmckl_get_nucleus_num(context, &nucl_num);
|
|
qmckl_check(context, rc);
|
|
assert (nucl_num == chbrclf_nucl_num);
|
|
|
|
printf("Nuclear charges\n");
|
|
double * charge = (double*) malloc (nucl_num * sizeof(double));
|
|
rc = qmckl_get_nucleus_charge(context, charge, nucl_num);
|
|
qmckl_check(context, rc);
|
|
for (int i=0 ; i<nucl_num ; i++) {
|
|
assert (charge[i] == chbrclf_charge[i]);
|
|
}
|
|
free(charge);
|
|
charge = NULL;
|
|
|
|
printf("Nuclear coordinates\n");
|
|
double * coord = (double*) malloc (nucl_num * 3 * sizeof(double));
|
|
rc = qmckl_get_nucleus_coord(context, 'T', coord, 3*nucl_num);
|
|
qmckl_check(context, rc);
|
|
int k=0;
|
|
for (int j=0 ; j<3 ; ++j) {
|
|
for (int i=0 ; i<nucl_num ; ++i) {
|
|
// printf("%f %f\n", coord[k], chbrclf_nucl_coord[j][i]);
|
|
assert (coord[k] == chbrclf_nucl_coord[j][i]);
|
|
++k;
|
|
}
|
|
}
|
|
free(coord);
|
|
coord = NULL;
|
|
|
|
#+end_src
|
|
|
|
*** Atomic basis
|
|
|
|
#+begin_src c :tangle (eval c_test)
|
|
printf("Atomic basis\n");
|
|
|
|
char basis_type;
|
|
rc = qmckl_get_ao_basis_type(context, &basis_type);
|
|
assert (basis_type == 'G');
|
|
|
|
int64_t shell_num;
|
|
rc = qmckl_get_ao_basis_shell_num(context, &shell_num);
|
|
assert (shell_num == chbrclf_shell_num);
|
|
|
|
int64_t prim_num;
|
|
rc = qmckl_get_ao_basis_prim_num(context, &prim_num);
|
|
assert (prim_num == chbrclf_prim_num);
|
|
|
|
int64_t ao_num;
|
|
rc = qmckl_get_ao_basis_ao_num(context, &ao_num);
|
|
assert (ao_num == chbrclf_ao_num);
|
|
|
|
int64_t* nucleus_index = (int64_t*) malloc (nucl_num * sizeof(int64_t));
|
|
rc = qmckl_get_ao_basis_nucleus_index(context, nucleus_index, nucl_num);
|
|
qmckl_check(context, rc);
|
|
for (int i=0 ; i<nucl_num ; i++) {
|
|
assert (nucleus_index[i] == chbrclf_basis_nucleus_index[i]);
|
|
}
|
|
free(nucleus_index);
|
|
nucleus_index = NULL;
|
|
|
|
int64_t* nucleus_shell_num = (int64_t*) malloc (nucl_num * sizeof(int64_t));
|
|
rc = qmckl_get_ao_basis_nucleus_shell_num(context, nucleus_shell_num, nucl_num);
|
|
qmckl_check(context, rc);
|
|
for (int i=0 ; i<nucl_num ; i++) {
|
|
assert (nucleus_shell_num[i] == chbrclf_basis_nucleus_shell_num[i]);
|
|
}
|
|
free(nucleus_shell_num);
|
|
nucleus_shell_num = NULL;
|
|
|
|
int32_t* shell_ang_mom = (int32_t*) malloc (shell_num * sizeof(int32_t));
|
|
rc = qmckl_get_ao_basis_shell_ang_mom(context, shell_ang_mom, shell_num);
|
|
qmckl_check(context, rc);
|
|
for (int i=0 ; i<shell_num ; i++) {
|
|
assert (shell_ang_mom[i] == chbrclf_basis_shell_ang_mom[i]);
|
|
}
|
|
free(shell_ang_mom);
|
|
shell_ang_mom = NULL;
|
|
|
|
int64_t* shell_prim_num = (int64_t*) malloc (shell_num * sizeof(int64_t));
|
|
rc = qmckl_get_ao_basis_shell_prim_num(context, shell_prim_num, shell_num);
|
|
qmckl_check(context, rc);
|
|
for (int i=0 ; i<shell_num ; i++) {
|
|
assert (shell_prim_num[i] == chbrclf_basis_shell_prim_num[i]);
|
|
}
|
|
free(shell_prim_num);
|
|
shell_prim_num = NULL;
|
|
|
|
int64_t* shell_prim_index = (int64_t*) malloc (shell_num * sizeof(int64_t));
|
|
rc = qmckl_get_ao_basis_shell_prim_index(context, shell_prim_index, shell_num);
|
|
qmckl_check(context, rc);
|
|
for (int i=0 ; i<shell_num ; i++) {
|
|
assert (shell_prim_index[i] == chbrclf_basis_shell_prim_index[i]);
|
|
}
|
|
free(shell_prim_index);
|
|
shell_prim_index = NULL;
|
|
|
|
double* shell_factor = (double*) malloc (shell_num * sizeof(double));
|
|
rc = qmckl_get_ao_basis_shell_factor(context, shell_factor, shell_num);
|
|
qmckl_check(context, rc);
|
|
for (int i=0 ; i<shell_num ; i++) {
|
|
assert (fabs(shell_factor[i] - chbrclf_basis_shell_factor[i]) < 1.e-6);
|
|
}
|
|
free(shell_factor);
|
|
shell_factor = NULL;
|
|
|
|
double* exponent = (double*) malloc (prim_num * sizeof(double));
|
|
rc = qmckl_get_ao_basis_exponent(context, exponent, prim_num);
|
|
qmckl_check(context, rc);
|
|
for (int i=0 ; i<prim_num ; i++) {
|
|
assert (fabs((exponent[i] - chbrclf_basis_exponent[i])/chbrclf_basis_exponent[i]) < 1.e-7);
|
|
}
|
|
free(exponent);
|
|
exponent = NULL;
|
|
|
|
double* coefficient = (double*) malloc (prim_num * sizeof(double));
|
|
rc = qmckl_get_ao_basis_coefficient(context, coefficient, prim_num);
|
|
qmckl_check(context, rc);
|
|
for (int i=0 ; i<prim_num ; i++) {
|
|
assert (fabs((coefficient[i] - chbrclf_basis_coefficient[i])/chbrclf_basis_coefficient[i]) < 1.e-7);
|
|
}
|
|
free(coefficient);
|
|
coefficient = NULL;
|
|
|
|
double* prim_factor = (double*) malloc (prim_num * sizeof(double));
|
|
rc = qmckl_get_ao_basis_prim_factor(context, prim_factor, prim_num);
|
|
qmckl_check(context, rc);
|
|
for (int i=0 ; i<prim_num ; i++) {
|
|
assert (fabs((prim_factor[i] - chbrclf_basis_prim_factor[i])/chbrclf_basis_prim_factor[i]) < 1.e-7);
|
|
}
|
|
free(prim_factor);
|
|
prim_factor = NULL;
|
|
|
|
#endif
|
|
#+end_src
|
|
|
|
*** MO Basis
|
|
|
|
#+begin_src c :tangle (eval c_test)
|
|
printf("MOs\n");
|
|
|
|
int64_t mo_num;
|
|
rc = qmckl_get_mo_basis_mo_num(context, &mo_num);
|
|
qmckl_check(context, rc);
|
|
|
|
assert (mo_num == chbrclf_mo_num);
|
|
|
|
printf("MO coefs\n");
|
|
double * mo_coef = (double*) malloc (ao_num * mo_num * sizeof(double));
|
|
rc = qmckl_get_mo_basis_coefficient(context, mo_coef, mo_num*ao_num);
|
|
qmckl_check(context, rc);
|
|
for (int i=0 ; i<ao_num * mo_num ; i++) {
|
|
printf("%d %e %e %e\n", i, mo_coef[i], chbrclf_mo_coef[i],
|
|
( fabs(mo_coef[i] - chbrclf_mo_coef[i])/fabs(mo_coef[i])) );
|
|
assert ( fabs(mo_coef[i] - chbrclf_mo_coef[i])/fabs(mo_coef[i]) < 1.e-12 );
|
|
}
|
|
free(mo_coef);
|
|
charge = NULL;
|
|
|
|
#+end_src
|
|
|
|
* End of files :noexport:
|
|
|
|
*** Test
|
|
#+begin_src c :tangle (eval c_test)
|
|
if (qmckl_context_destroy(context) != QMCKL_SUCCESS)
|
|
return QMCKL_FAILURE;
|
|
#endif
|
|
return 0;
|
|
}
|
|
#+end_src
|
|
|
|
# -*- mode: org -*-
|
|
# vim: syntax=c
|
|
|
|
|