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Renamed Jastrow into Jastrow_champ

This commit is contained in:
Anthony Scemama 2023-03-30 17:07:11 +02:00
parent fdf6b905bb
commit 0c136ab950
4 changed files with 783 additions and 775 deletions
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42
org/README.org
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@ -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]]
--------------------------------

19
org/qmckl_context.org
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@ -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
@ -130,13 +131,13 @@ typedef struct qmckl_context_struct {
qmckl_point_struct point;
/* -- Molecular system -- */
qmckl_nucleus_struct nucleus;
qmckl_electron_struct electron;
qmckl_ao_basis_struct ao_basis;
qmckl_mo_basis_struct mo_basis;
qmckl_jastrow_struct jastrow;
qmckl_determinant_struct det;
qmckl_local_energy_struct local_energy;
qmckl_nucleus_struct nucleus;
qmckl_electron_struct electron;
qmckl_ao_basis_struct ao_basis;
qmckl_mo_basis_struct mo_basis;
qmckl_jastrow_champ_struct jastrow_champ;
qmckl_determinant_struct det;
qmckl_local_energy_struct local_energy;
/* To be implemented:
,*/
@ -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);
}

1495
org/qmckl_jastrow.org → org/qmckl_jastrow_champ.org
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2
org/table_of_contents
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@ -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