diff --git a/README.html b/README.html index cda8f0b..8e2bede 100644 --- a/README.html +++ b/README.html @@ -3,7 +3,7 @@ "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
- +program print_energy @@ -411,8 +411,8 @@ One needs to read from the TREXIO file:
integer :: i, j, k, l, m @@ -427,8 +427,8 @@ One needs to read from the TREXIO file:
call getarg(1, filename) @@ -444,8 +444,8 @@ f = trexio_open (filename, 'r', TREXIO_HDF5
rc = trexio_read_nucleus_repulsion(f, E_nn)
@@ -459,8 +459,8 @@ f = trexio_open (filename, 'r', TREXIO_HDF5
rc = trexio_read_mo_num(f, n)
@@ -474,8 +474,8 @@ f = trexio_open (filename, 'r', TREXIO_HDF5
allocate( D(n,n), h0(n,n) )
@@ -487,8 +487,8 @@ W(:,:,:,:) = 0.d0
rc = trexio_has_mo_1e_int_core_hamiltonian(f) @@ -520,8 +520,8 @@ rc = trexio_read_rdm_1e(f, D)
Reading is done with OpenMP. Each thread reads its own buffer, and @@ -537,8 +537,8 @@ to be protected in the critical section when modified.
rc = trexio_has_mo_2e_int_eri(f) @@ -587,8 +587,8 @@ icount = BUFSIZE
rc = trexio_has_rdm_2e(f) @@ -632,8 +632,8 @@ icount = bufsize
When the orbitals are real, we can use @@ -679,8 +679,8 @@ E = E + E_nn
deallocate( D, h0, G, W )
@@ -695,7 +695,7 @@ E = E + E_nn
stdint.h
Memory allocation of structures can be facilitated by using the @@ -552,8 +552,8 @@ The maximum string size for the filenames is 4096 characters.
All calls to TREXIO are thread-safe. @@ -561,10 +561,10 @@ TREXIO front end is modular, which simplifies implementation of new back ends.
trexio_exit_code
@@ -6082,8 +6082,8 @@ This section concerns API calls related to Slater determinants.
The Fortran
templates that provide an access to the C
API calls from Fortran.
@@ -6240,8 +6240,8 @@ These templates are based on the use of iso_c_binding
. Pointers hav
def write_determinant_list(trexio_file: File, offset_file: int, buffer_size: int, determinants: list) -> None:
@@ -6585,8 +6585,8 @@ These templates are based on the use of iso_c_binding
. Pointers hav
This section contains general helper functions like trexio_info
.
@@ -6620,8 +6620,8 @@ of the determinant and returns two list of orbitals each corresponding to a diff
trexio_exit_code trexio_info(void); @@ -6816,8 +6816,8 @@ of the determinant and returns two list of orbitals each corresponding to a diff
interface
@@ -6858,8 +6858,8 @@ of the determinant and returns two list of orbitals each corresponding to a diff
def info(): @@ -6935,8 +6935,8 @@ of the determinant and returns two list of orbitals each corresponding to a diff
The function below adapts the original C-based trexio_open
for Fortran.
@@ -7088,7 +7088,7 @@ two code are identical, i.e. if the assert
statement pass.
#define $GROUP$_GROUP_NAME "$group$" @@ -339,8 +339,8 @@ for the JavaScript code in this tag.
typedef struct trexio_hdf5_s { @@ -353,8 +353,8 @@ for the JavaScript code in this tag.
trexio_exit_code
@@ -459,8 +459,8 @@ for the JavaScript code in this tag.
trexio_exit_code
@@ -564,8 +564,8 @@ for the JavaScript code in this tag.
trexio_exit_code
@@ -699,8 +699,8 @@ for the JavaScript code in this tag.
Sparse data is stored using extensible datasets of HDF5. Extensibility is required @@ -903,8 +903,8 @@ due to the fact that the sparse data will be written in chunks of user-defined s
trexio_exit_code
@@ -1102,8 +1102,8 @@ due to the fact that the sparse data will be written in chunks of user-defined s
trexio_exit_code
@@ -1230,8 +1230,8 @@ due to the fact that the sparse data will be written in chunks of user-defined s
Note: in early versions of the HDF5 library (v < 1.10) unlinking an object was not working as expected
@@ -1271,8 +1271,8 @@ Thus, any corrupted/lost file space will remain in the first file. The use of
Each array is stored in a separate HDF5 dataset due to the fact that determinant I/O has to be decoupled. @@ -1525,8 +1525,8 @@ Size specifies the number of data items (e.g. determinants) to process.
trexio_exit_code
@@ -1789,7 +1789,7 @@ Size specifies the number of data items (e.g. determinants) to process.
typedef struct $group$_s { @@ -366,8 +366,8 @@ The file is written when closed, or when the flush function is called.
typedef struct trexio_text_s { @@ -380,8 +380,8 @@ The file is written when closed, or when the flush function is called.
trexio_exit_code
@@ -524,8 +524,8 @@ The file is written when closed, or when the flush function is called.
trexio_exit_code
@@ -547,8 +547,8 @@ The file is written when closed, or when the flush function is called.
$group$_t* @@ -849,8 +849,8 @@ trexio_text_read_$group$ (trexio_text_t*
trexio_exit_code @@ -914,8 +914,8 @@ trexio_text_read_$group$ (trexio_text_t*
Memory is allocated when reading. The following function frees memory. @@ -962,8 +962,8 @@ Memory is allocated when reading. The following function frees memory.
trexio_exit_code
@@ -1026,8 +1026,8 @@ Memory is allocated when reading. The following function frees memory.
The group_dset
array is assumed allocated with the appropriate size.
@@ -1123,8 +1123,8 @@ The group_dset
array is assumed allocated with the appropriate size
The group_dset
array is assumed allocated with the appropriate size.
@@ -1225,8 +1225,8 @@ The group_dset
array is assumed allocated with the appropriate size
trexio_exit_code
@@ -1300,8 +1300,8 @@ The group_dset
array is assumed allocated with the appropriate size
Each sparse array is stored in a separate .txt
file due to the fact that sparse I/O has to be decoupled
@@ -1575,8 +1575,8 @@ User provides indices and values of the sparse array as two separate variables.
trexio_exit_code
@@ -1604,8 +1604,8 @@ User provides indices and values of the sparse array as two separate variables.
Each array is stored in a separate .txt
file due to the fact that determinant I/O has to be decoupled
@@ -2009,7 +2009,7 @@ Size specifies the number of data items, e.g. determinants.
dim
attributes are used internally to allocate memory and to
check array boundaries in the memory-safe API. Most of the times, the
dim
variables contain the num
suffix.
+You may also encounter some dim readonly
variables.
+It means that the value is automatically computed and written by the
+TREXIO library, thus it is read-only and cannot be (over)written by the
+user.
@@ -407,8 +411,8 @@ the examples.
-As we expect our files to be archived in open-data repositories, we @@ -418,7 +422,7 @@ which have participated to the creation of the file, a list of authors of the file, and a textual description.
-