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Check consistency of the determinants in pre_close + add version numbers

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q-posev 2022-04-15 18:47:32 +02:00
parent d07cc9793c
commit d39fe711db
1 changed files with 139 additions and 53 deletions
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@ -158,44 +158,46 @@ __trexio_path__ = None
** Error handling ** Error handling
#+NAME: table-exit-codes #+NAME: table-exit-codes
| Macro | Code | Description | | Macro | Code | Description |
|-------------------------------+------+----------------------------------------| |----------------------------------+------+----------------------------------------|
| ~TREXIO_FAILURE~ | -1 | 'Unknown failure' | | ~TREXIO_FAILURE~ | -1 | 'Unknown failure' |
| ~TREXIO_SUCCESS~ | 0 | 'Success' | | ~TREXIO_SUCCESS~ | 0 | 'Success' |
| ~TREXIO_INVALID_ARG_1~ | 1 | 'Invalid argument 1' | | ~TREXIO_INVALID_ARG_1~ | 1 | 'Invalid argument 1' |
| ~TREXIO_INVALID_ARG_2~ | 2 | 'Invalid argument 2' | | ~TREXIO_INVALID_ARG_2~ | 2 | 'Invalid argument 2' |
| ~TREXIO_INVALID_ARG_3~ | 3 | 'Invalid argument 3' | | ~TREXIO_INVALID_ARG_3~ | 3 | 'Invalid argument 3' |
| ~TREXIO_INVALID_ARG_4~ | 4 | 'Invalid argument 4' | | ~TREXIO_INVALID_ARG_4~ | 4 | 'Invalid argument 4' |
| ~TREXIO_INVALID_ARG_5~ | 5 | 'Invalid argument 5' | | ~TREXIO_INVALID_ARG_5~ | 5 | 'Invalid argument 5' |
| ~TREXIO_END~ | 6 | 'End of file' | | ~TREXIO_END~ | 6 | 'End of file' |
| ~TREXIO_READONLY~ | 7 | 'Read-only file' | | ~TREXIO_READONLY~ | 7 | 'Read-only file' |
| ~TREXIO_ERRNO~ | 8 | strerror(errno) | | ~TREXIO_ERRNO~ | 8 | strerror(errno) |
| ~TREXIO_INVALID_ID~ | 9 | 'Invalid ID' | | ~TREXIO_INVALID_ID~ | 9 | 'Invalid ID' |
| ~TREXIO_ALLOCATION_FAILED~ | 10 | 'Allocation failed' | | ~TREXIO_ALLOCATION_FAILED~ | 10 | 'Allocation failed' |
| ~TREXIO_HAS_NOT~ | 11 | 'Element absent' | | ~TREXIO_HAS_NOT~ | 11 | 'Element absent' |
| ~TREXIO_INVALID_NUM~ | 12 | 'Invalid (negative or 0) dimension' | | ~TREXIO_INVALID_NUM~ | 12 | 'Invalid (negative or 0) dimension' |
| ~TREXIO_ATTR_ALREADY_EXISTS~ | 13 | 'Attribute already exists' | | ~TREXIO_ATTR_ALREADY_EXISTS~ | 13 | 'Attribute already exists' |
| ~TREXIO_DSET_ALREADY_EXISTS~ | 14 | 'Dataset already exists' | | ~TREXIO_DSET_ALREADY_EXISTS~ | 14 | 'Dataset already exists' |
| ~TREXIO_OPEN_ERROR~ | 15 | 'Error opening file' | | ~TREXIO_OPEN_ERROR~ | 15 | 'Error opening file' |
| ~TREXIO_LOCK_ERROR~ | 16 | 'Error locking file' | | ~TREXIO_LOCK_ERROR~ | 16 | 'Error locking file' |
| ~TREXIO_UNLOCK_ERROR~ | 17 | 'Error unlocking file' | | ~TREXIO_UNLOCK_ERROR~ | 17 | 'Error unlocking file' |
| ~TREXIO_FILE_ERROR~ | 18 | 'Invalid file' | | ~TREXIO_FILE_ERROR~ | 18 | 'Invalid file' |
| ~TREXIO_GROUP_READ_ERROR~ | 19 | 'Error reading group' | | ~TREXIO_GROUP_READ_ERROR~ | 19 | 'Error reading group' |
| ~TREXIO_GROUP_WRITE_ERROR~ | 20 | 'Error writing group' | | ~TREXIO_GROUP_WRITE_ERROR~ | 20 | 'Error writing group' |
| ~TREXIO_ELEM_READ_ERROR~ | 21 | 'Error reading element' | | ~TREXIO_ELEM_READ_ERROR~ | 21 | 'Error reading element' |
| ~TREXIO_ELEM_WRITE_ERROR~ | 22 | 'Error writing element' | | ~TREXIO_ELEM_WRITE_ERROR~ | 22 | 'Error writing element' |
| ~TREXIO_UNSAFE_ARRAY_DIM~ | 23 | 'Access to memory beyond allocated' | | ~TREXIO_UNSAFE_ARRAY_DIM~ | 23 | 'Access to memory beyond allocated' |
| ~TREXIO_ATTR_MISSING~ | 24 | 'Attribute does not exist in the file' | | ~TREXIO_ATTR_MISSING~ | 24 | 'Attribute does not exist in the file' |
| ~TREXIO_DSET_MISSING~ | 25 | 'Dataset does not exist in the file' | | ~TREXIO_DSET_MISSING~ | 25 | 'Dataset does not exist in the file' |
| ~TREXIO_BACK_END_MISSING~ | 26 | 'Requested back end is disabled' | | ~TREXIO_BACK_END_MISSING~ | 26 | 'Requested back end is disabled' |
| ~TREXIO_INVALID_ARG_6~ | 27 | 'Invalid argument 6' | | ~TREXIO_INVALID_ARG_6~ | 27 | 'Invalid argument 6' |
| ~TREXIO_INVALID_ARG_7~ | 28 | 'Invalid argument 7' | | ~TREXIO_INVALID_ARG_7~ | 28 | 'Invalid argument 7' |
| ~TREXIO_INVALID_ARG_8~ | 29 | 'Invalid argument 8' | | ~TREXIO_INVALID_ARG_8~ | 29 | 'Invalid argument 8' |
| ~TREXIO_INVALID_STR_LEN~ | 30 | 'Invalid max_str_len' | | ~TREXIO_INVALID_STR_LEN~ | 30 | 'Invalid max_str_len' |
| ~TREXIO_INT_SIZE_OVERFLOW~ | 31 | 'Possible integer overflow' | | ~TREXIO_INT_SIZE_OVERFLOW~ | 31 | 'Possible integer overflow' |
| ~TREXIO_SAFE_MODE~ | 32 | 'Unsafe operation in safe mode' | | ~TREXIO_SAFE_MODE~ | 32 | 'Unsafe operation in safe mode' |
| ~TREXIO_INVALID_ELECTRON_NUM~ | 33 | 'Inconsistent value of electron num' | | ~TREXIO_INVALID_ELECTRON_NUM~ | 33 | 'Inconsistent number of electrons' |
| ~TREXIO_INVALID_STATE~ | 34 | 'Inconsistent state of the file' | | ~TREXIO_INVALID_DETERMINANT_NUM~ | 34 | 'Inconsistent number of determinants' |
| ~TREXIO_INVALID_STATE~ | 35 | 'Inconsistent state of the file' |
| ~TREXIO_VERSION_PARSING_ISSUE~ | 36 | 'Failed to parse package_version' |
# We need to force Emacs not to indent the Python code: # We need to force Emacs not to indent the Python code:
# -*- org-src-preserve-indentation: t # -*- org-src-preserve-indentation: t
@ -276,7 +278,9 @@ return '\n'.join(result)
#define TREXIO_INT_SIZE_OVERFLOW ((trexio_exit_code) 31) #define TREXIO_INT_SIZE_OVERFLOW ((trexio_exit_code) 31)
#define TREXIO_SAFE_MODE ((trexio_exit_code) 32) #define TREXIO_SAFE_MODE ((trexio_exit_code) 32)
#define TREXIO_INVALID_ELECTRON_NUM ((trexio_exit_code) 33) #define TREXIO_INVALID_ELECTRON_NUM ((trexio_exit_code) 33)
#define TREXIO_INVALID_STATE ((trexio_exit_code) 34) #define TREXIO_INVALID_DETERMINANT_NUM ((trexio_exit_code) 34)
#define TREXIO_INVALID_STATE ((trexio_exit_code) 35)
#define TREXIO_VERSION_PARSING_ISSUE ((trexio_exit_code) 36)
#+end_src #+end_src
#+begin_src f90 :tangle prefix_fortran.f90 :exports none #+begin_src f90 :tangle prefix_fortran.f90 :exports none
@ -315,7 +319,9 @@ return '\n'.join(result)
integer(trexio_exit_code), parameter :: TREXIO_INT_SIZE_OVERFLOW = 31 integer(trexio_exit_code), parameter :: TREXIO_INT_SIZE_OVERFLOW = 31
integer(trexio_exit_code), parameter :: TREXIO_SAFE_MODE = 32 integer(trexio_exit_code), parameter :: TREXIO_SAFE_MODE = 32
integer(trexio_exit_code), parameter :: TREXIO_INVALID_ELECTRON_NUM = 33 integer(trexio_exit_code), parameter :: TREXIO_INVALID_ELECTRON_NUM = 33
integer(trexio_exit_code), parameter :: TREXIO_INVALID_STATE = 34 integer(trexio_exit_code), parameter :: TREXIO_INVALID_DETERMINANT_NUM = 34
integer(trexio_exit_code), parameter :: TREXIO_INVALID_STATE = 35
integer(trexio_exit_code), parameter :: TREXIO_VERSION_PARSING_ISSUE = 36
#+end_src #+end_src
#+begin_src python :tangle prefix_python.py :exports none #+begin_src python :tangle prefix_python.py :exports none
@ -355,7 +361,9 @@ return '\n'.join(result)
TREXIO_INT_SIZE_OVERFLOW = 31 TREXIO_INT_SIZE_OVERFLOW = 31
TREXIO_SAFE_MODE = 32 TREXIO_SAFE_MODE = 32
TREXIO_INVALID_ELECTRON_NUM = 33 TREXIO_INVALID_ELECTRON_NUM = 33
TREXIO_INVALID_STATE = 34 TREXIO_INVALID_DETERMINANT_NUM = 34
TREXIO_INVALID_STATE = 35
TREXIO_VERSION_PARSING_ISSUE = 36
#+end_src #+end_src
:END: :END:
@ -501,11 +509,17 @@ return '\n'.join(result)
return "Unsafe operation in safe mode"; return "Unsafe operation in safe mode";
break; break;
case TREXIO_INVALID_ELECTRON_NUM: case TREXIO_INVALID_ELECTRON_NUM:
return "Inconsistent value of electron num"; return "Inconsistent number of electrons";
break;
case TREXIO_INVALID_DETERMINANT_NUM:
return "Inconsistent number of determinants";
break; break;
case TREXIO_INVALID_STATE: case TREXIO_INVALID_STATE:
return "Inconsistent state of the file"; return "Inconsistent state of the file";
break; break;
case TREXIO_VERSION_PARSING_ISSUE:
return "Failed to parse package_version";
break;
#+end_example #+end_example
**** C source code **** C source code
@ -714,6 +728,9 @@ struct trexio_s {
char mode; char mode;
bool one_based; bool one_based;
int32_t state; int32_t state;
int16_t version_major;
int16_t version_minor;
int16_t version_patch;
char version[16]; char version[16];
}; };
#+end_src #+end_src
@ -986,13 +1003,6 @@ trexio_open(const char* file_name, const char mode,
return NULL; return NULL;
} }
strncpy(result->version, TREXIO_PACKAGE_VERSION, 16);
if (result->version[15] != '\0') {
if (rc_open != NULL) *rc_open = TREXIO_FAILURE;
free(result);
return NULL;
}
result->back_end = back_end_local; result->back_end = back_end_local;
result->mode = mode; result->mode = mode;
result->one_based = false; // Need to be flipped in Fortran interface result->one_based = false; // Need to be flipped in Fortran interface
@ -1081,6 +1091,7 @@ trexio_open(const char* file_name, const char mode,
} }
if (rc == TREXIO_HAS_NOT) { if (rc == TREXIO_HAS_NOT) {
/* Write TREXIO_PACKAGE_VERSION upon creation of the file */
switch (back_end_local) { switch (back_end_local) {
case TREXIO_TEXT: case TREXIO_TEXT:
@ -1098,15 +1109,69 @@ trexio_open(const char* file_name, const char mode,
#endif #endif
} }
if (rc != TREXIO_SUCCESS) {
if (rc_open != NULL) *rc_open = rc;
free(result);
return NULL;
}
result->version_major = TREXIO_VERSION_MAJOR;
result->version_minor = TREXIO_VERSION_MINOR;
result->version_patch = TREXIO_VERSION_PATCH;
strncpy(result->version, TREXIO_PACKAGE_VERSION, 16);
} else {
/* Otherwise read the metadata_package_version to get the TREXIO version upon creation of the file */
char version_origin[16];
switch (back_end_local) {
case TREXIO_TEXT:
rc = trexio_text_read_metadata_package_version(result, version_origin, 16);
break;
case TREXIO_HDF5:
#ifdef HAVE_HDF5
rc = trexio_hdf5_read_metadata_package_version(result, version_origin, 16);
break;
#else
if (rc_open != NULL) *rc_open = TREXIO_BACK_END_MISSING;
free(result);
return NULL;
#endif
}
if (rc != TREXIO_SUCCESS) {
if (rc_open != NULL) *rc_open = rc;
free(result);
return NULL;
}
int16_t version_major, version_minor, version_patch;
int rc_scan = sscanf(version_origin,
"%3" SCNd16 ".%5" SCNd16 ".%5" SCNd16,
&version_major, &version_minor, &version_patch);
if (rc_scan != 3) {
if (rc_open != NULL) *rc_open = TREXIO_VERSION_PARSING_ISSUE;
free(result);
return NULL;
}
result->version_major = version_major;
result->version_minor = version_minor;
result->version_patch = version_patch;
strncpy(result->version, version_origin, 16);
} }
if (rc != TREXIO_SUCCESS) { if (result->version[15] != '\0' || result->version_major == 0) {
if (rc_open != NULL) *rc_open = rc; if (rc_open != NULL) *rc_open = TREXIO_FAILURE;
free(result); free(result);
return NULL; return NULL;
} }
/* Mark the file as unsafe upon opening in UNSAFE 'u' mode */ /* Mark the file as unsafe upon opening in UNSAFE 'u' mode */
if (mode == 'u') { if (mode == 'u') {
@ -1528,9 +1593,30 @@ trexio_pre_close (trexio_t* file)
if (file == NULL) return TREXIO_FILE_ERROR; if (file == NULL) return TREXIO_FILE_ERROR;
/* Up-spin and down-spin electrons */
trexio_exit_code rc; trexio_exit_code rc;
/* Check consistency between number of determinants and coefficients stored in the file */
if (file->version_major >= 2 && file->version_minor >= 2) {
bool has_det = (trexio_has_determinant_list(file) == TREXIO_SUCCESS);
bool has_coeff = (trexio_has_determinant_coefficient(file) == TREXIO_SUCCESS);
int64_t ndet, ncoeff;
if (has_det && has_coeff) {
rc = trexio_read_determinant_num_64(file, &ndet);
if (rc != TREXIO_SUCCESS) return rc;
rc = trexio_read_determinant_coefficient_size(file, &ncoeff);
if (rc != TREXIO_SUCCESS) return rc;
/* Maybe be even more direct and use assert here so that the user's code crushes in case of inconsistency */
if (ndet != ncoeff) return TREXIO_INVALID_DETERMINANT_NUM;
}
}
/* Up-spin and down-spin electrons */
int32_t nup, ndn, nelec; int32_t nup, ndn, nelec;
bool has_up = (trexio_has_electron_up_num(file) == TREXIO_SUCCESS); bool has_up = (trexio_has_electron_up_num(file) == TREXIO_SUCCESS);
bool has_dn = (trexio_has_electron_dn_num(file) == TREXIO_SUCCESS); bool has_dn = (trexio_has_electron_dn_num(file) == TREXIO_SUCCESS);