TREX/trexio
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Merge branch 'master' into add-determinants

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q-posev 2022-04-15 15:32:45 +02:00
commit d07cc9793c
2 changed files with 68 additions and 55 deletions
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27
src/templates_front/templator_front.org
View File

@ -159,7 +159,7 @@ __trexio_path__ = None
#+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' |
@ -194,7 +194,8 @@ __trexio_path__ = None
| ~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_STATE~ | 33 | 'Inconsistent state of the file' | | ~TREXIO_INVALID_ELECTRON_NUM~ | 33 | 'Inconsistent value of electron num' |
| ~TREXIO_INVALID_STATE~ | 34 | 'Inconsistent state of the file' |
# 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
@ -274,7 +275,8 @@ return '\n'.join(result)
#define TREXIO_INVALID_STR_LEN ((trexio_exit_code) 30) #define TREXIO_INVALID_STR_LEN ((trexio_exit_code) 30)
#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_STATE ((trexio_exit_code) 33) #define TREXIO_INVALID_ELECTRON_NUM ((trexio_exit_code) 33)
#define TREXIO_INVALID_STATE ((trexio_exit_code) 34)
#+end_src #+end_src
#+begin_src f90 :tangle prefix_fortran.f90 :exports none #+begin_src f90 :tangle prefix_fortran.f90 :exports none
@ -312,7 +314,8 @@ return '\n'.join(result)
integer(trexio_exit_code), parameter :: TREXIO_INVALID_STR_LEN = 30 integer(trexio_exit_code), parameter :: TREXIO_INVALID_STR_LEN = 30
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_STATE = 33 integer(trexio_exit_code), parameter :: TREXIO_INVALID_ELECTRON_NUM = 33
integer(trexio_exit_code), parameter :: TREXIO_INVALID_STATE = 34
#+end_src #+end_src
#+begin_src python :tangle prefix_python.py :exports none #+begin_src python :tangle prefix_python.py :exports none
@ -351,7 +354,8 @@ return '\n'.join(result)
TREXIO_INVALID_STR_LEN = 30 TREXIO_INVALID_STR_LEN = 30
TREXIO_INT_SIZE_OVERFLOW = 31 TREXIO_INT_SIZE_OVERFLOW = 31
TREXIO_SAFE_MODE = 32 TREXIO_SAFE_MODE = 32
TREXIO_INVALID_STATE = 33 TREXIO_INVALID_ELECTRON_NUM = 33
TREXIO_INVALID_STATE = 34
#+end_src #+end_src
:END: :END:
@ -496,6 +500,9 @@ return '\n'.join(result)
case TREXIO_SAFE_MODE: case TREXIO_SAFE_MODE:
return "Unsafe operation in safe mode"; return "Unsafe operation in safe mode";
break; break;
case TREXIO_INVALID_ELECTRON_NUM:
return "Inconsistent value of electron num";
break;
case TREXIO_INVALID_STATE: case TREXIO_INVALID_STATE:
return "Inconsistent state of the file"; return "Inconsistent state of the file";
break; break;
@ -1262,7 +1269,7 @@ trexio_close (trexio_t* file)
assert(file->back_end < TREXIO_INVALID_BACK_END); assert(file->back_end < TREXIO_INVALID_BACK_END);
/* Things to be done before the closing the file in the back-end */ /* Things to be done before closing the file in the back-end */
rc = trexio_pre_close(file); rc = trexio_pre_close(file);
if (rc != TREXIO_SUCCESS) return rc; if (rc != TREXIO_SUCCESS) return rc;
@ -1521,7 +1528,7 @@ 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 */ /* Up-spin and down-spin electrons */
trexio_exit_code rc; trexio_exit_code rc;
int32_t nup, ndn, nelec; int32_t nup, ndn, nelec;
@ -1529,6 +1536,7 @@ trexio_pre_close (trexio_t* file)
bool has_dn = (trexio_has_electron_dn_num(file) == TREXIO_SUCCESS); bool has_dn = (trexio_has_electron_dn_num(file) == TREXIO_SUCCESS);
bool has_updn = (trexio_has_electron_num(file) == TREXIO_SUCCESS); bool has_updn = (trexio_has_electron_num(file) == TREXIO_SUCCESS);
if (file->mode != 'r') {
if (has_updn && has_up && has_dn) { if (has_updn && has_up && has_dn) {
rc = trexio_read_electron_up_num(file, &nup); rc = trexio_read_electron_up_num(file, &nup);
if (rc != TREXIO_SUCCESS) return rc; if (rc != TREXIO_SUCCESS) return rc;
@ -1540,9 +1548,13 @@ trexio_pre_close (trexio_t* file)
if (rc != TREXIO_SUCCESS) return rc; if (rc != TREXIO_SUCCESS) return rc;
if (nelec != nup + ndn) { if (nelec != nup + ndn) {
if (file->mode == 'u') {
nelec = nup + ndn; nelec = nup + ndn;
rc = trexio_write_electron_num(file, nelec); rc = trexio_write_electron_num(file, nelec);
if (rc != TREXIO_SUCCESS) return rc; if (rc != TREXIO_SUCCESS) return rc;
} else {
return TREXIO_INVALID_ELECTRON_NUM;
}
} }
} else if (has_up && has_dn) { } else if (has_up && has_dn) {
rc = trexio_read_electron_up_num(file, &nup); rc = trexio_read_electron_up_num(file, &nup);
@ -1577,7 +1589,6 @@ trexio_pre_close (trexio_t* file)
rc = trexio_write_electron_num(file, nelec); rc = trexio_write_electron_num(file, nelec);
if (rc != TREXIO_SUCCESS) return rc; if (rc != TREXIO_SUCCESS) return rc;
} }
} }
return TREXIO_SUCCESS; return TREXIO_SUCCESS;

10
src/templates_hdf5/templator_hdf5.org
View File

@ -137,18 +137,20 @@ trexio_hdf5_init (trexio_t* const file)
/* Create or open groups in the hdf5 file assuming that they exist if file exists */ /* Create or open groups in the hdf5 file assuming that they exist if file exists */
switch (file->mode) { switch (file->mode) {
case 'r': case 'r':
f->$group$_group = H5Gopen(f->file_id, $GROUP$_GROUP_NAME, H5P_DEFAULT); if (H5Lexists(f->file_id, $GROUP$_GROUP_NAME, H5P_DEFAULT) > 0) f->$group$_group = H5Gopen(f->file_id, $GROUP$_GROUP_NAME, H5P_DEFAULT);
if (H5Lexists(f->file_id, $GROUP$_GROUP_NAME, H5P_DEFAULT) == 0) f->$group$_group = (hid_t) 0;
break; break;
case 'u': case 'u':
case 'w': case 'w':
if (f_exists == 1) { if (f_exists == 1) {
f->$group$_group = H5Gopen(f->file_id, $GROUP$_GROUP_NAME, H5P_DEFAULT); if (H5Lexists(f->file_id, $GROUP$_GROUP_NAME, H5P_DEFAULT) > 0) f->$group$_group = H5Gopen(f->file_id, $GROUP$_GROUP_NAME, H5P_DEFAULT);
if (H5Lexists(f->file_id, $GROUP$_GROUP_NAME, H5P_DEFAULT) == 0) f->$group$_group = H5Gcreate(f->file_id, $GROUP$_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT);
} else { } else {
f->$group$_group = H5Gcreate(f->file_id, $GROUP$_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); f->$group$_group = H5Gcreate(f->file_id, $GROUP$_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT);
} }
break; break;
} }
if (f->$group$_group <= 0L) return TREXIO_INVALID_ID; if (f->$group$_group < (hid_t) 0) return TREXIO_INVALID_ID;
return TREXIO_SUCCESS; return TREXIO_SUCCESS;
} }
@ -161,7 +163,7 @@ trexio_hdf5_deinit (trexio_t* const file)
trexio_hdf5_t* f = (trexio_hdf5_t*) file; trexio_hdf5_t* f = (trexio_hdf5_t*) file;
H5Gclose(f->$group$_group); if (f->$group$_group != (hid_t) 0) H5Gclose(f->$group$_group);
f->$group$_group = 0; f->$group$_group = 0;
H5Fclose(f->file_id); H5Fclose(f->file_id);