Fixed dim and better restructuration

2024-12-22 12:23:54 +01:00 · 2023-01-03 19:28:00 +01:00 · 2023-01-03 19:28:00 +01:00 · 52d45c1e51
commit 52d45c1e51
parent 484ef632e7
4 changed files with 479 additions and 59 deletions
--- a/Makefile.am
+++ b/Makefile.am
@ -100,6 +100,7 @@ TESTS_C = \
  tests/io_dset_int_text \
  tests/io_dset_sparse_text \
  tests/io_determinant_text \
+  tests/io_jastrow_text \
  tests/io_safe_dset_float_text \
  tests/io_str_text \
  tests/io_dset_str_text \
@ -116,6 +117,7 @@ TESTS_C += \
  tests/io_dset_int_hdf5 \
  tests/io_dset_sparse_hdf5 \
  tests/io_determinant_hdf5 \
+  tests/io_jastrow_hdf5 \
  tests/io_safe_dset_float_hdf5 \
  tests/io_str_hdf5 \
  tests/io_dset_str_hdf5 \
--- a/tests/io_jastrow_hdf5.c
+++ b/tests/io_jastrow_hdf5.c
@ -0,0 +1,198 @@
+#include "trexio.h"
+#include <assert.h>
+#include <stdio.h>
+#include <stdlib.h>
+#include <string.h>
+#include <stdint.h>
+
+#define TEST_BACKEND  TREXIO_HDF5
+#define TREXIO_FILE   "test_jastrow.h5"
+#define RM_COMMAND    "rm -f -- " TREXIO_FILE
+
+static int test_write_jastrow (const char* file_name, const back_end_t backend) {
+
+/* Try to write an array of sparse data into the TREXIO file */
+
+  trexio_t* file = NULL;
+  trexio_exit_code rc;
+
+/*================= START OF TEST ==================*/
+
+  // open file in 'write' mode
+  file = trexio_open(file_name, 'w', backend, &rc);
+  assert (file != NULL);
+  assert (rc == TREXIO_SUCCESS);
+
+#define nucleus_num  3
+#define ee_num 2
+#define en_num 3
+#define een_num 6
+
+  rc = trexio_write_nucleus_num(file, nucleus_num);
+  assert (rc == TREXIO_SUCCESS);
+
+  rc = trexio_write_jastrow_type(file, "CHAMP", 6);
+  assert (rc == TREXIO_SUCCESS);
+
+  rc = trexio_write_jastrow_ee_num(file, ee_num);
+  assert (rc == TREXIO_SUCCESS);
+
+  rc = trexio_write_jastrow_en_num(file, en_num);
+  assert (rc == TREXIO_SUCCESS);
+
+  rc = trexio_write_jastrow_een_num(file, een_num);
+  assert (rc == TREXIO_SUCCESS);
+
+  double ee [2] = { 0.5, 2. };
+  rc = trexio_write_jastrow_ee(file, ee);
+  assert (rc == TREXIO_SUCCESS);
+
+  double en [3] = { 1., 2., 3. };
+  rc = trexio_write_jastrow_en(file, en);
+  assert (rc == TREXIO_SUCCESS);
+
+  double een [6] = { 11., 12., 13., 14., 15., 16. };
+  rc = trexio_write_jastrow_een(file, een);
+  assert (rc == TREXIO_SUCCESS);
+
+  int en_nucleus [3] = { 0, 1, 2 };
+  rc = trexio_write_jastrow_en_nucleus(file, en_nucleus);
+  assert (rc == TREXIO_SUCCESS);
+
+  int een_nucleus [6] = { 0, 0, 1, 1, 2, 2 };
+  rc = trexio_write_jastrow_een_nucleus(file, een_nucleus);
+  assert (rc == TREXIO_SUCCESS);
+
+  double ee_scaling = 1.0;
+  rc = trexio_write_jastrow_ee_scaling(file, ee_scaling);
+  assert (rc == TREXIO_SUCCESS);
+
+  double en_scaling[3] = { 0.5, 1.0, 0.5 };
+  rc = trexio_write_jastrow_en_scaling(file, en_scaling);
+  assert (rc == TREXIO_SUCCESS);
+
+#undef nucleus_num
+#undef ee_num
+#undef en_num
+#undef een_num
+
+  rc = trexio_close(file);
+/*================= END OF TEST ==================*/
+
+  return 0;
+}
+
+static int test_read_jastrow (const char* file_name, const back_end_t backend) {
+
+/* Try to read one chunk of dataset of sparse data in the TREXIO file */
+
+  trexio_t* file = NULL;
+  trexio_exit_code rc;
+
+/*================= START OF TEST ==================*/
+
+  file = trexio_open(file_name, 'r', backend, &rc);
+  assert (file != NULL);
+  assert (rc == TREXIO_SUCCESS);
+
+  int nucleus_num = 0;
+  rc = trexio_read_nucleus_num(file, &nucleus_num);
+  assert (rc == TREXIO_SUCCESS);
+  assert (nucleus_num == 3);
+
+  char type[16] = "";
+  rc = trexio_read_jastrow_type(file, type, 16);
+  assert (rc == TREXIO_SUCCESS);
+  assert (strcmp("CHAMP",type) == 0);
+
+  int ee_num = 0;
+  rc = trexio_read_jastrow_ee_num(file, &ee_num);
+  assert (rc == TREXIO_SUCCESS);
+  assert (ee_num == 2);
+
+  int en_num = 0;
+  rc = trexio_read_jastrow_en_num(file, &en_num);
+  assert (rc == TREXIO_SUCCESS);
+  assert (en_num == nucleus_num);
+
+  int een_num = 0;
+  rc = trexio_read_jastrow_een_num(file, &een_num);
+  assert (rc == TREXIO_SUCCESS);
+  assert (een_num == 2*nucleus_num);
+
+  double ee [2] = { 0., 0. };
+  rc = trexio_read_jastrow_ee(file, ee);
+  assert (rc == TREXIO_SUCCESS);
+  assert (ee[0] == 0.5);
+  assert (ee[1] == 2.0);
+
+  double en [3] = { 0., 0., 0. };
+  rc = trexio_read_jastrow_en(file, en);
+  assert (rc == TREXIO_SUCCESS);
+  assert (en[0] == 1.0);
+  assert (en[1] == 2.0);
+  assert (en[2] == 3.0);
+
+  double een [6];
+  rc = trexio_read_jastrow_een(file, een);
+  assert (rc == TREXIO_SUCCESS);
+  assert (een[0] == 11.0);
+  assert (een[1] == 12.0);
+  assert (een[2] == 13.0);
+  assert (een[3] == 14.0);
+  assert (een[4] == 15.0);
+  assert (een[5] == 16.0);
+
+  int en_nucleus [3] = { 0, 0, 0 };
+  rc = trexio_read_jastrow_en_nucleus(file, en_nucleus);
+  assert (rc == TREXIO_SUCCESS);
+  assert (en_nucleus[0] == 0);
+  assert (en_nucleus[1] == 1);
+  assert (en_nucleus[2] == 2);
+
+  int een_nucleus [6] = { 0, 0, 0, 0, 0, 0 };
+  rc = trexio_read_jastrow_een_nucleus(file, een_nucleus);
+  assert (rc == TREXIO_SUCCESS);
+  assert (een_nucleus[0] == 0);
+  assert (een_nucleus[1] == 0);
+  assert (een_nucleus[2] == 1);
+  assert (een_nucleus[3] == 1);
+  assert (een_nucleus[4] == 2);
+  assert (een_nucleus[5] == 2);
+
+  double ee_scaling = 0.0;
+  rc = trexio_read_jastrow_ee_scaling(file, &ee_scaling);
+  assert (rc == TREXIO_SUCCESS);
+  assert (ee_scaling == 1.0);
+
+  double en_scaling[3] = { 0.5, 1.0, 0.5 };
+  rc = trexio_read_jastrow_en_scaling(file, en_scaling);
+  assert (rc == TREXIO_SUCCESS);
+  assert (en_scaling[0] == 0.5);
+  assert (en_scaling[1] == 1.0);
+  assert (en_scaling[2] == 0.5);
+
+  rc = trexio_close(file);
+/*================= END OF TEST ==================*/
+
+  return 0;
+}
+
+
+int main(){
+
+/*============== Test launcher ================*/
+
+  int rc;
+
+  rc = system(RM_COMMAND);
+  assert (rc == 0);
+
+  test_write_jastrow (TREXIO_FILE, TEST_BACKEND);
+  test_read_jastrow  (TREXIO_FILE, TEST_BACKEND);
+
+  rc = system(RM_COMMAND);
+  assert (rc == 0);
+
+  return 0;
+}
--- a/tests/io_jastrow_text.c
+++ b/tests/io_jastrow_text.c
@ -0,0 +1,198 @@
+#include "trexio.h"
+#include <assert.h>
+#include <stdio.h>
+#include <stdlib.h>
+#include <string.h>
+#include <stdint.h>
+
+#define TEST_BACKEND  TREXIO_TEXT
+#define TREXIO_FILE   "test_jastrow.dir"
+#define RM_COMMAND    "rm -f -- " TREXIO_FILE "/*.txt " TREXIO_FILE "/*.txt.size " TREXIO_FILE "/.lock && rm -fd -- " TREXIO_FILE
+
+static int test_write_jastrow (const char* file_name, const back_end_t backend) {
+
+/* Try to write an array of sparse data into the TREXIO file */
+
+  trexio_t* file = NULL;
+  trexio_exit_code rc;
+
+/*================= START OF TEST ==================*/
+
+  // open file in 'write' mode
+  file = trexio_open(file_name, 'w', backend, &rc);
+  assert (file != NULL);
+  assert (rc == TREXIO_SUCCESS);
+
+#define nucleus_num  3
+#define ee_num 2
+#define en_num 3
+#define een_num 6
+
+  rc = trexio_write_nucleus_num(file, nucleus_num);
+  assert (rc == TREXIO_SUCCESS);
+
+  rc = trexio_write_jastrow_type(file, "CHAMP", 6);
+  assert (rc == TREXIO_SUCCESS);
+
+  rc = trexio_write_jastrow_ee_num(file, ee_num);
+  assert (rc == TREXIO_SUCCESS);
+
+  rc = trexio_write_jastrow_en_num(file, en_num);
+  assert (rc == TREXIO_SUCCESS);
+
+  rc = trexio_write_jastrow_een_num(file, een_num);
+  assert (rc == TREXIO_SUCCESS);
+
+  double ee [2] = { 0.5, 2. };
+  rc = trexio_write_jastrow_ee(file, ee);
+  assert (rc == TREXIO_SUCCESS);
+
+  double en [3] = { 1., 2., 3. };
+  rc = trexio_write_jastrow_en(file, en);
+  assert (rc == TREXIO_SUCCESS);
+
+  double een [6] = { 11., 12., 13., 14., 15., 16. };
+  rc = trexio_write_jastrow_een(file, een);
+  assert (rc == TREXIO_SUCCESS);
+
+  int en_nucleus [3] = { 0, 1, 2 };
+  rc = trexio_write_jastrow_en_nucleus(file, en_nucleus);
+  assert (rc == TREXIO_SUCCESS);
+
+  int een_nucleus [6] = { 0, 0, 1, 1, 2, 2 };
+  rc = trexio_write_jastrow_een_nucleus(file, een_nucleus);
+  assert (rc == TREXIO_SUCCESS);
+
+  double ee_scaling = 1.0;
+  rc = trexio_write_jastrow_ee_scaling(file, ee_scaling);
+  assert (rc == TREXIO_SUCCESS);
+
+  double en_scaling[3] = { 0.5, 1.0, 0.5 };
+  rc = trexio_write_jastrow_en_scaling(file, en_scaling);
+  assert (rc == TREXIO_SUCCESS);
+
+#undef nucleus_num
+#undef ee_num
+#undef en_num
+#undef een_num
+
+  rc = trexio_close(file);
+/*================= END OF TEST ==================*/
+
+  return 0;
+}
+
+static int test_read_jastrow (const char* file_name, const back_end_t backend) {
+
+/* Try to read one chunk of dataset of sparse data in the TREXIO file */
+
+  trexio_t* file = NULL;
+  trexio_exit_code rc;
+
+/*================= START OF TEST ==================*/
+
+  file = trexio_open(file_name, 'r', backend, &rc);
+  assert (file != NULL);
+  assert (rc == TREXIO_SUCCESS);
+
+  int nucleus_num = 0;
+  rc = trexio_read_nucleus_num(file, &nucleus_num);
+  assert (rc == TREXIO_SUCCESS);
+  assert (nucleus_num == 3);
+
+  char type[16] = "";
+  rc = trexio_read_jastrow_type(file, type, 16);
+  assert (rc == TREXIO_SUCCESS);
+  assert (strcmp("CHAMP",type) == 0);
+
+  int ee_num = 0;
+  rc = trexio_read_jastrow_ee_num(file, &ee_num);
+  assert (rc == TREXIO_SUCCESS);
+  assert (ee_num == 2);
+
+  int en_num = 0;
+  rc = trexio_read_jastrow_en_num(file, &en_num);
+  assert (rc == TREXIO_SUCCESS);
+  assert (en_num == nucleus_num);
+
+  int een_num = 0;
+  rc = trexio_read_jastrow_een_num(file, &een_num);
+  assert (rc == TREXIO_SUCCESS);
+  assert (een_num == 2*nucleus_num);
+
+  double ee [2] = { 0., 0. };
+  rc = trexio_read_jastrow_ee(file, ee);
+  assert (rc == TREXIO_SUCCESS);
+  assert (ee[0] == 0.5);
+  assert (ee[1] == 2.0);
+
+  double en [3] = { 0., 0., 0. };
+  rc = trexio_read_jastrow_en(file, en);
+  assert (rc == TREXIO_SUCCESS);
+  assert (en[0] == 1.0);
+  assert (en[1] == 2.0);
+  assert (en[2] == 3.0);
+
+  double een [6];
+  rc = trexio_read_jastrow_een(file, een);
+  assert (rc == TREXIO_SUCCESS);
+  assert (een[0] == 11.0);
+  assert (een[1] == 12.0);
+  assert (een[2] == 13.0);
+  assert (een[3] == 14.0);
+  assert (een[4] == 15.0);
+  assert (een[5] == 16.0);
+
+  int en_nucleus [3] = { 0, 0, 0 };
+  rc = trexio_read_jastrow_en_nucleus(file, en_nucleus);
+  assert (rc == TREXIO_SUCCESS);
+  assert (en_nucleus[0] == 0);
+  assert (en_nucleus[1] == 1);
+  assert (en_nucleus[2] == 2);
+
+  int een_nucleus [6] = { 0, 0, 0, 0, 0, 0 };
+  rc = trexio_read_jastrow_een_nucleus(file, een_nucleus);
+  assert (rc == TREXIO_SUCCESS);
+  assert (een_nucleus[0] == 0);
+  assert (een_nucleus[1] == 0);
+  assert (een_nucleus[2] == 1);
+  assert (een_nucleus[3] == 1);
+  assert (een_nucleus[4] == 2);
+  assert (een_nucleus[5] == 2);
+
+  double ee_scaling = 0.0;
+  rc = trexio_read_jastrow_ee_scaling(file, &ee_scaling);
+  assert (rc == TREXIO_SUCCESS);
+  assert (ee_scaling == 1.0);
+
+  double en_scaling[3] = { 0.5, 1.0, 0.5 };
+  rc = trexio_read_jastrow_en_scaling(file, en_scaling);
+  assert (rc == TREXIO_SUCCESS);
+  assert (en_scaling[0] == 0.5);
+  assert (en_scaling[1] == 1.0);
+  assert (en_scaling[2] == 0.5);
+
+  rc = trexio_close(file);
+/*================= END OF TEST ==================*/
+
+  return 0;
+}
+
+
+int main(){
+
+/*============== Test launcher ================*/
+
+  int rc;
+
+  rc = system(RM_COMMAND);
+  assert (rc == 0);
+
+  test_write_jastrow (TREXIO_FILE, TEST_BACKEND);
+  test_read_jastrow  (TREXIO_FILE, TEST_BACKEND);
+
+  rc = system(RM_COMMAND);
+  assert (rc == 0);
+
+  return 0;
+}
--- a/trex.org
+++ b/trex.org
@ -175,56 +175,6 @@ with the same name suffixed by ~_im~.
   #+end_src
   :end:

-** Numerical integration grid (grid group)
-
-   The molecular integrals have to be computed numerically on a grid in many applications.
-   A common choice for the angular grid is the one proposed by Lebedev and Laikov
-   [Russian Academy of Sciences Doklady Mathematics, Volume 59, Number 3, 1999, pages 477-481].
-   For the radial grids, many approaches have been developed over the years.
-
-   The structure of this group is adapted for the [[https://github.com/dftlibs/numgrid][numgrid]] library.
-   Feel free to submit a PR if you find missing options/functionalities.
-
-    #+NAME: grid
-   | Variable        | Type    | Dimensions       | Description                                                             |
-   |-----------------+---------+------------------+-------------------------------------------------------------------------|
-   | ~description~   | ~str~   |                  | Details about the used quadratures can go here                          |
-   | ~rad_precision~ | ~float~ |                  | Radial precision parameter (not used in some schemes like Krack-Köster) |
-   | ~num~           | ~dim~   |                  | Number of grid points                                                   |
-   | ~max_ang_num~   | ~int~   |                  | Maximum number of angular grid points (for pruning)                     |
-   | ~min_ang_num~   | ~int~   |                  | Minimum number of angular grid points (for pruning)                     |
-   | ~coord~         | ~float~ | ~(grid.num)~     | Discretized coordinate space                                            |
-   | ~weight~        | ~float~ | ~(grid.num)~     | Grid weights according to a given partitioning (e.g. Becke)             |
-   | ~ang_num~       | ~dim~   |                  | Number of angular integration points (if used)                          |
-   | ~ang_coord~     | ~float~ | ~(grid.ang_num)~ | Discretized angular space (if used)                                     |
-   | ~ang_weight~    | ~float~ | ~(grid.ang_num)~ | Angular grid weights (if used)                                          |
-   | ~rad_num~       | ~dim~   |                  | Number of radial integration points (if used)                           |
-   | ~rad_coord~     | ~float~ | ~(grid.rad_num)~ | Discretized radial space (if used)                                      |
-   | ~rad_weight~    | ~float~ | ~(grid.rad_num)~ | Radial grid weights  (if used)                                          |
-
-    #+CALL: json(data=grid, title="grid")
-
-    #+RESULTS:
-    :results:
-    #+begin_src python :tangle trex.json
-        "grid": {
-              "description" : [ "str"  , []                 ]
-          , "rad_precision" : [ "float", []                 ]
-          ,           "num" : [ "dim"  , []                 ]
-          ,   "max_ang_num" : [ "int"  , []                 ]
-          ,   "min_ang_num" : [ "int"  , []                 ]
-          ,         "coord" : [ "float", [ "grid.num" ]     ]
-          ,        "weight" : [ "float", [ "grid.num" ]     ]
-          ,       "ang_num" : [ "dim"  , []                 ]
-          ,     "ang_coord" : [ "float", [ "grid.ang_num" ] ]
-          ,    "ang_weight" : [ "float", [ "grid.ang_num" ] ]
-          ,       "rad_num" : [ "dim"  , []                 ]
-          ,     "rad_coord" : [ "float", [ "grid.rad_num" ] ]
-          ,    "rad_weight" : [ "float", [ "grid.rad_num" ] ]
-        } ,
-    #+end_src
-    :end:
-
 ** Electron (electron group)

    We consider wave functions expressed in the spin-free formalism, where
@ -286,7 +236,7 @@ with the same name suffixed by ~_im~.
   #+end_src
   :end:

-* One-electron basis
+* Basis functions
 ** Basis set (basis group)

 *** Gaussian and Slater-type orbitals
@ -583,6 +533,58 @@ power = [
  ]
    #+END_EXAMPLE

+** Numerical integration grid (grid group)
+
+   In some applications, such as DFT calculations, integrals have to
+   be computed numerically on a grid.  A common choice for the angular
+   grid is the one proposed by Lebedev and Laikov
+   [Russian Academy of Sciences Doklady Mathematics, Volume 59, Number 3, 1999, pages 477-481].
+   For the radial grids, many approaches have been developed over the years.
+
+   The structure of this group is adapted for the [[https://github.com/dftlibs/numgrid][numgrid]] library.
+   Feel free to submit a PR if you find missing options/functionalities.
+
+    #+NAME: grid
+   | Variable        | Type    | Dimensions       | Description                                                             |
+   |-----------------+---------+------------------+-------------------------------------------------------------------------|
+   | ~description~   | ~str~   |                  | Details about the used quadratures can go here                          |
+   | ~rad_precision~ | ~float~ |                  | Radial precision parameter (not used in some schemes like Krack-Köster) |
+   | ~num~           | ~dim~   |                  | Number of grid points                                                   |
+   | ~max_ang_num~   | ~int~   |                  | Maximum number of angular grid points (for pruning)                     |
+   | ~min_ang_num~   | ~int~   |                  | Minimum number of angular grid points (for pruning)                     |
+   | ~coord~         | ~float~ | ~(grid.num)~     | Discretized coordinate space                                            |
+   | ~weight~        | ~float~ | ~(grid.num)~     | Grid weights according to a given partitioning (e.g. Becke)             |
+   | ~ang_num~       | ~dim~   |                  | Number of angular integration points (if used)                          |
+   | ~ang_coord~     | ~float~ | ~(grid.ang_num)~ | Discretized angular space (if used)                                     |
+   | ~ang_weight~    | ~float~ | ~(grid.ang_num)~ | Angular grid weights (if used)                                          |
+   | ~rad_num~       | ~dim~   |                  | Number of radial integration points (if used)                           |
+   | ~rad_coord~     | ~float~ | ~(grid.rad_num)~ | Discretized radial space (if used)                                      |
+   | ~rad_weight~    | ~float~ | ~(grid.rad_num)~ | Radial grid weights  (if used)                                          |
+
+    #+CALL: json(data=grid, title="grid")
+
+    #+RESULTS:
+    :results:
+    #+begin_src python :tangle trex.json
+        "grid": {
+              "description" : [ "str"  , []                 ]
+          , "rad_precision" : [ "float", []                 ]
+          ,           "num" : [ "dim"  , []                 ]
+          ,   "max_ang_num" : [ "int"  , []                 ]
+          ,   "min_ang_num" : [ "int"  , []                 ]
+          ,         "coord" : [ "float", [ "grid.num" ]     ]
+          ,        "weight" : [ "float", [ "grid.num" ]     ]
+          ,       "ang_num" : [ "dim"  , []                 ]
+          ,     "ang_coord" : [ "float", [ "grid.ang_num" ] ]
+          ,    "ang_weight" : [ "float", [ "grid.ang_num" ] ]
+          ,       "rad_num" : [ "dim"  , []                 ]
+          ,     "rad_coord" : [ "float", [ "grid.rad_num" ] ]
+          ,    "rad_weight" : [ "float", [ "grid.rad_num" ] ]
+        } ,
+    #+end_src
+    :end:
+
+* Orbitals
 ** Atomic orbitals (ao group)

   Going from the atomic basis set to AOs implies a systematic
@ -860,7 +862,7 @@ power = [
    #+end_src
    :end:
   
-* N-electron basis
+* Multi-determinant information
 ** Slater determinants (determinant group)

   The configuration interaction (CI) wave function $\Psi$
@ -1144,8 +1146,8 @@ power = [
   TREXIO files, and are described in the following sections. These
   are identified by the ~type~ attribute. The type can be one of the
   following:
-   - ~champ~
-   - ~mu~
+   - ~CHAMP~
+   - ~Mu~
   
 *** CHAMP

@ -1214,16 +1216,15 @@ power = [
 #  J_{\text{eeN}}(\mathbf{r}) =
 #  \]

-    
 *** Table of values
   
   #+name: jastrow
  | Variable      | Type     | Dimensions          | Description                                                     |
  |---------------+----------+---------------------+-----------------------------------------------------------------|
-  | ~type~        | ~string~ |                     | Type of Jastrow factor: ~champ~ or ~mu~                         |
+  | ~type~        | ~string~ |                     | Type of Jastrow factor: ~CHAMP~ or ~Mu~                         |
  | ~ee_num~      | ~dim~    |                     | Number of Electron-electron parameters                          |
-  | ~en_num~      | ~dim~    | ~(nucleus.num)~     | Number of Electron-nucleus parameters, per nucleus              |
-  | ~een_num~     | ~dim~    | ~(nucleus.num)~     | Number of Electron-electron-nucleus parameters, per nucleus     |
+  | ~en_num~      | ~dim~    |                     | Number of Electron-nucleus parameters                           |
+  | ~een_num~     | ~dim~    |                     | Number of Electron-electron-nucleus parameters                  |
  | ~ee~          | ~float~  | ~(jastrow.ee_num)~  | Electron-electron parameters                                    |
  | ~en~          | ~float~  | ~(jastrow.en_num)~  | Electron-nucleus parameters                                     |
  | ~een~         | ~float~  | ~(jastrow.een_num)~ | Electron-electron-nucleus parameters                            |
@ -1232,6 +1233,27 @@ power = [
  | ~ee_scaling~  | ~float~  |                     | $\kappa$ value in CHAMP Jastrow for electron-electron distances |
  | ~en_scaling~  | ~float~  | ~(nucleus.num)~     | $\kappa$ value in CHAMP Jastrow for electron-nucleus distances  |
   
+   #+CALL: json(data=jastrow, title="jastrow")
+
+   #+RESULTS:
+   :results:
+   #+begin_src python :tangle trex.json
+       "jastrow": {
+                  "type" : [ "string", []                    ]
+         ,      "ee_num" : [ "dim"   , []                    ]
+         ,      "en_num" : [ "dim"   , []                    ]
+         ,     "een_num" : [ "dim"   , []                    ]
+         ,          "ee" : [ "float" , [ "jastrow.ee_num" ]  ]
+         ,          "en" : [ "float" , [ "jastrow.en_num" ]  ]
+         ,         "een" : [ "float" , [ "jastrow.een_num" ] ]
+         ,  "en_nucleus" : [ "index" , [ "jastrow.en_num" ]  ]
+         , "een_nucleus" : [ "index" , [ "jastrow.een_num" ] ]
+         ,  "ee_scaling" : [ "float" , []                    ]
+         ,  "en_scaling" : [ "float" , [ "nucleus.num" ]     ]
+       } ,
+   #+end_src
+   :end:
+
 * Quantum Monte Carlo data (qmc group)

   In quantum Monte Carlo calculations, the wave function is evaluated