mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-08-25 06:31:45 +02:00
Renamed Jastrow into Jastrow_champ
This commit is contained in:
parent
fdf6b905bb
commit
0c136ab950
@ -17,24 +17,25 @@ grep TITLE $(cat table_of_contents) | tr ':' ' '
|
||||
|
||||
#+RESULTS: toc
|
||||
| qmckl.org | #+TITLE | Introduction | | |
|
||||
| qmckl_ao.org | #+TITLE | Atomic | Orbitals | |
|
||||
| qmckl_blas.org | #+TITLE | BLAS | functions | |
|
||||
| qmckl_context.org | #+TITLE | Context | | |
|
||||
| qmckl_determinant.org | #+TITLE | Slater | Determinant | |
|
||||
| qmckl_distance.org | #+TITLE | Inter-particle | distances | |
|
||||
| qmckl_electron.org | #+TITLE | Electrons | | |
|
||||
| qmckl_error.org | #+TITLE | Error | handling | |
|
||||
| qmckl_jastrow.org | #+TITLE | Jastrow | Factor | |
|
||||
| qmckl_local_energy.org | #+TITLE | Local | Energy | |
|
||||
| qmckl_blas.org | #+TITLE | BLAS | functions | |
|
||||
| qmckl_memory.org | #+TITLE | Memory | management | |
|
||||
| qmckl_mo.org | #+TITLE | Molecular | Orbitals | |
|
||||
| qmckl_numprec.org | #+TITLE | Numerical | precision | |
|
||||
| qmckl_point.org | #+TITLE | Point | | |
|
||||
| qmckl_nucleus.org | #+TITLE | Nucleus | | |
|
||||
| qmckl_electron.org | #+TITLE | Electrons | | |
|
||||
| qmckl_distance.org | #+TITLE | Inter-particle | distances | |
|
||||
| qmckl_ao.org | #+TITLE | Atomic | Orbitals | |
|
||||
| qmckl_mo.org | #+TITLE | Molecular | Orbitals | |
|
||||
| qmckl_determinant.org | #+TITLE | Slater | Determinant | |
|
||||
| qmckl_sherman_morrison_woodbury.org | #+TITLE | Sherman-Morrison-Woodbury | | |
|
||||
| qmckl_utils.org | #+TITLE | Utility | functions | |
|
||||
| qmckl_jastrow_champ.org | #+TITLE | CHAMP | Jastrow | Factor |
|
||||
| qmckl_local_energy.org | #+TITLE | Local | Energy | |
|
||||
| qmckl_trexio.org | #+TITLE | TREXIO | I/O | library |
|
||||
| qmckl_verificarlo.org | #+TITLE | Verificarlo | CI | |
|
||||
| qmckl_tests.org | #+TITLE | Data | for | Tests |
|
||||
| qmckl_verificarlo.org | #+TITLE | Verificarlo | CI | |
|
||||
| qmckl_examples.org | #+TITLE | Code | examples | |
|
||||
|
||||
#+begin_src python :var data=toc :exports results :results raw
|
||||
result = []
|
||||
@ -47,24 +48,25 @@ return '\n'.join(result)
|
||||
|
||||
#+RESULTS:
|
||||
- [[./qmckl.html][Introduction]]
|
||||
- [[./qmckl_ao.html][Atomic Orbitals]]
|
||||
- [[./qmckl_blas.html][BLAS functions]]
|
||||
- [[./qmckl_context.html][Context]]
|
||||
- [[./qmckl_determinant.html][Slater Determinant]]
|
||||
- [[./qmckl_distance.html][Inter-particle distances]]
|
||||
- [[./qmckl_electron.html][Electrons]]
|
||||
- [[./qmckl_error.html][Error handling]]
|
||||
- [[./qmckl_jastrow.html][Jastrow Factor]]
|
||||
- [[./qmckl_local_energy.html][Local Energy]]
|
||||
- [[./qmckl_blas.html][BLAS functions]]
|
||||
- [[./qmckl_memory.html][Memory management]]
|
||||
- [[./qmckl_mo.html][Molecular Orbitals]]
|
||||
- [[./qmckl_numprec.html][Numerical precision]]
|
||||
- [[./qmckl_point.html][Point]]
|
||||
- [[./qmckl_nucleus.html][Nucleus]]
|
||||
- [[./qmckl_electron.html][Electrons]]
|
||||
- [[./qmckl_distance.html][Inter-particle distances]]
|
||||
- [[./qmckl_ao.html][Atomic Orbitals]]
|
||||
- [[./qmckl_mo.html][Molecular Orbitals]]
|
||||
- [[./qmckl_determinant.html][Slater Determinant]]
|
||||
- [[./qmckl_sherman_morrison_woodbury.html][Sherman-Morrison-Woodbury]]
|
||||
- [[./qmckl_utils.html][Utility functions]]
|
||||
- [[./qmckl_jastrow_champ.html][CHAMP Jastrow Factor]]
|
||||
- [[./qmckl_local_energy.html][Local Energy]]
|
||||
- [[./qmckl_trexio.html][TREXIO I/O library]]
|
||||
- [[./qmckl_verificarlo.html][Verificarlo CI]]
|
||||
- [[./qmckl_tests.html][Data for Tests]]
|
||||
- [[./qmckl_verificarlo.html][Verificarlo CI]]
|
||||
- [[./qmckl_examples.html][Code examples]]
|
||||
|
||||
|
||||
--------------------------------
|
||||
|
@ -33,7 +33,7 @@ int main() {
|
||||
#include "qmckl_electron_private_type.h"
|
||||
#include "qmckl_ao_private_type.h"
|
||||
#include "qmckl_mo_private_type.h"
|
||||
#include "qmckl_jastrow_private_type.h"
|
||||
#include "qmckl_jastrow_champ_private_type.h"
|
||||
#include "qmckl_determinant_private_type.h"
|
||||
#include "qmckl_local_energy_private_type.h"
|
||||
#include "qmckl_point_private_func.h"
|
||||
@ -41,6 +41,7 @@ int main() {
|
||||
#include "qmckl_electron_private_func.h"
|
||||
#include "qmckl_ao_private_func.h"
|
||||
#include "qmckl_mo_private_func.h"
|
||||
#include "qmckl_jastrow_champ_private_func.h"
|
||||
#include "qmckl_determinant_private_func.h"
|
||||
#include "qmckl_local_energy_private_func.h"
|
||||
#+end_src
|
||||
@ -134,7 +135,7 @@ typedef struct qmckl_context_struct {
|
||||
qmckl_electron_struct electron;
|
||||
qmckl_ao_basis_struct ao_basis;
|
||||
qmckl_mo_basis_struct mo_basis;
|
||||
qmckl_jastrow_struct jastrow;
|
||||
qmckl_jastrow_champ_struct jastrow_champ;
|
||||
qmckl_determinant_struct det;
|
||||
qmckl_local_energy_struct local_energy;
|
||||
|
||||
@ -303,7 +304,7 @@ qmckl_context qmckl_context_create() {
|
||||
rc = qmckl_init_determinant(context);
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
rc = qmckl_init_jastrow(context);
|
||||
rc = qmckl_init_jastrow_champ(context);
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
}
|
||||
|
||||
|
File diff suppressed because it is too large
Load Diff
@ -12,7 +12,7 @@ qmckl_ao.org
|
||||
qmckl_mo.org
|
||||
qmckl_determinant.org
|
||||
qmckl_sherman_morrison_woodbury.org
|
||||
qmckl_jastrow.org
|
||||
qmckl_jastrow_champ.org
|
||||
qmckl_local_energy.org
|
||||
qmckl_utils.org
|
||||
qmckl_trexio.org
|
||||
|
Loading…
Reference in New Issue
Block a user