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Updated name change to header files. #41

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v1j4y 2021-10-04 17:03:12 +02:00
parent 77a6155bb0
commit 59d4c91edf
2 changed files with 34 additions and 53 deletions
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1
org/qmckl_context.org
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@ -33,6 +33,7 @@ int main() {
#include "qmckl_ao_private_type.h" #include "qmckl_ao_private_type.h"
#include "qmckl_mo_private_type.h" #include "qmckl_mo_private_type.h"
#include "qmckl_jastrow_private_type.h" #include "qmckl_jastrow_private_type.h"
#include "qmckl_determinant_private_type.h"
#include "qmckl_nucleus_private_func.h" #include "qmckl_nucleus_private_func.h"
#include "qmckl_electron_private_func.h" #include "qmckl_electron_private_func.h"
#include "qmckl_ao_private_func.h" #include "qmckl_ao_private_func.h"

86
org/qmckl_determinant.org
View File

@ -29,8 +29,8 @@ determinant ψ(x).
#+begin_src c :tangle (eval h_private_type) #+begin_src c :tangle (eval h_private_type)
#ifndef QMCKL_MO_HPT #ifndef QMCKL_DETERMINANT_HPT
#define QMCKL_MO_HPT #define QMCKL_DETERMINANT_HPT
#include <stdbool.h> #include <stdbool.h>
#+end_src #+end_src
@ -90,9 +90,9 @@ int main() {
|-----------------+-------------------------------+------------------------------------| |-----------------+-------------------------------+------------------------------------|
| ~type~ | ~char~ | α (~'A'~) or β (~'B'~) determinant | | ~type~ | ~char~ | α (~'A'~) or β (~'B'~) determinant |
| ~walk_num~ | ~int64_t~ | Number of walkers | | ~walk_num~ | ~int64_t~ | Number of walkers |
| ~det_num~ | ~int64_t~ | Number of determinants per walker | | ~det_num~ | ~int64_t~ | Number of determinants per walker |
| ~fermi_num~ | ~int64_t~ | Number of number of fermions | | ~fermi_num~ | ~int64_t~ | Number of number of fermions |
| ~mo_index_list~ | ~mo_index[walk_num][det_num]~ | Index of MOs for each walker | | ~mo_index_list~ | ~mo_index[walk_num][det_num]~ | Index of MOs for each walker |
Computed data: Computed data:
@ -101,7 +101,7 @@ int main() {
| ~det_matrix_list~ | ~[walk_num][det_num][mo_num][fermi_num]~ | The slater matrix for each determinant of each walker. | | ~det_matrix_list~ | ~[walk_num][det_num][mo_num][fermi_num]~ | The slater matrix for each determinant of each walker. |
|-------------------+------------------------------------------+----------------------------------------------------------------------------------------| |-------------------+------------------------------------------+----------------------------------------------------------------------------------------|
| ~det_vgl~ | ~[5][walk_num][det_num]~ | Value, gradients, Laplacian of the MOs at electron positions | | ~det_vgl~ | ~[5][walk_num][det_num]~ | Value, gradients, Laplacian of the MOs at electron positions |
| ~det_vgl_date~ | ~int64_t~ | Late modification date of Value, gradients, Laplacian of the MOs at electron positions | | ~det_vgl_date~ | ~int64_t~ | Late modification date of Value, gradients, Laplacian of the MOs at electron positions |
|-------------------+------------------------------------------+----------------------------------------------------------------------------------------| |-------------------+------------------------------------------+----------------------------------------------------------------------------------------|
** Data structure ** Data structure
@ -144,12 +144,12 @@ int64_t* qmckl_get_determinant_mo_index_list (const qmckl_context context
function returns ~true~. function returns ~true~.
#+begin_src c :comments org :tangle (eval h_func) #+begin_src c :comments org :tangle (eval h_func)
bool qmckl_mo_basis_provided (const qmckl_context context); bool qmckl_determinant_provided (const qmckl_context context);
#+end_src #+end_src
#+NAME:post #+NAME:post
#+begin_src c :exports none #+begin_src c :exports none
if ( (ctx->mo_basis.uninitialized & mask) != 0) { if ( (ctx->det.uninitialized & mask) != 0) {
return NULL; return NULL;
} }
#+end_src #+end_src
@ -167,12 +167,12 @@ char qmckl_get_determinant_type (const qmckl_context context) {
int32_t mask = 1; int32_t mask = 1;
if ( (ctx->determinant.uninitialized & mask) != 0) { if ( (ctx->det.uninitialized & mask) != 0) {
return (char) 0; return (char) 0;
} }
assert (ctx->determinant.type != (char) 0); assert (ctx->det.type != (char) 0);
return ctx->determinant.type; return ctx->det.type;
} }
int64_t qmckl_get_determinant_walk_num (const qmckl_context context) { int64_t qmckl_get_determinant_walk_num (const qmckl_context context) {
@ -185,12 +185,12 @@ int64_t qmckl_get_determinant_walk_num (const qmckl_context context) {
int32_t mask = 1 << 1; int32_t mask = 1 << 1;
if ( (ctx->determinant.uninitialized & mask) != 0) { if ( (ctx->det.uninitialized & mask) != 0) {
return (int64_t) 0; return (int64_t) 0;
} }
assert (ctx->determinant.walk_num > (int64_t) 0); assert (ctx->det.walk_num > (int64_t) 0);
return ctx->determinant.walk_num; return ctx->det.walk_num;
} }
int64_t qmckl_get_determinant_det_num (const qmckl_context context) { int64_t qmckl_get_determinant_det_num (const qmckl_context context) {
@ -203,12 +203,12 @@ int64_t qmckl_get_determinant_det_num (const qmckl_context context) {
int32_t mask = 1 << 2; int32_t mask = 1 << 2;
if ( (ctx->determinant.uninitialized & mask) != 0) { if ( (ctx->det.uninitialized & mask) != 0) {
return (int64_t) 0; return (int64_t) 0;
} }
assert (ctx->determinant.det_num > (int64_t) 0); assert (ctx->det.det_num > (int64_t) 0);
return ctx->determinant.det_num; return ctx->det.det_num;
} }
int64_t qmckl_get_determinant_fermi_num (const qmckl_context context) { int64_t qmckl_get_determinant_fermi_num (const qmckl_context context) {
@ -221,12 +221,12 @@ int64_t qmckl_get_determinant_fermi_num (const qmckl_context context) {
int32_t mask = 1 << 3; int32_t mask = 1 << 3;
if ( (ctx->determinant.uninitialized & mask) != 0) { if ( (ctx->det.uninitialized & mask) != 0) {
return (int64_t) 0; return (int64_t) 0;
} }
assert (ctx->determinant.fermi_num > (int64_t) 0); assert (ctx->det.fermi_num > (int64_t) 0);
return ctx->determinant.fermi_num; return ctx->det.fermi_num;
} }
int64_t* qmckl_get_determinant_mo_index_list (const qmckl_context context) { int64_t* qmckl_get_determinant_mo_index_list (const qmckl_context context) {
@ -239,12 +239,12 @@ int64_t* qmckl_get_determinant_mo_index_list (const qmckl_context context) {
int32_t mask = 1 << 4; int32_t mask = 1 << 4;
if ( (ctx->determinant.uninitialized & mask) != 0) { if ( (ctx->det.uninitialized & mask) != 0) {
return (int64_t) 0; return (int64_t) 0;
} }
assert (ctx->determinant.mo_index_list != NULL); assert (ctx->det.mo_index_list != NULL);
return ctx->determinant.mo_index_list; return ctx->det.mo_index_list;
} }
#+end_src #+end_src
@ -295,7 +295,7 @@ qmckl_exit_code qmckl_set_determinant_type(qmckl_context context, const char t)
} }
int32_t mask = 1; int32_t mask = 1;
ctx->determinant.type = t; ctx->det.type = t;
<<post2>> <<post2>>
} }
@ -311,7 +311,7 @@ qmckl_exit_code qmckl_set_determinant_walk_num(qmckl_context context, const int6
} }
int32_t mask = 1 << 1; int32_t mask = 1 << 1;
ctx->determinant.walk_num = walk_num; ctx->det.walk_num = walk_num;
<<post2>> <<post2>>
} }
@ -327,7 +327,7 @@ qmckl_exit_code qmckl_set_determinant_det_num(qmckl_context context, const int64
} }
int32_t mask = 1 << 2; int32_t mask = 1 << 2;
ctx->determinant.det_num = det_num; ctx->det.det_num = det_num;
<<post2>> <<post2>>
} }
@ -343,7 +343,7 @@ qmckl_exit_code qmckl_set_determinant_fermi_num(qmckl_context context, const int
} }
int32_t mask = 1 << 3; int32_t mask = 1 << 3;
ctx->determinant.fermi_num = fermi_num; ctx->det.fermi_num = fermi_num;
<<post2>> <<post2>>
} }
@ -353,8 +353,8 @@ qmckl_exit_code qmckl_set_determinant_mo_index_list(qmckl_context context, cons
int32_t mask = 1 << 4; int32_t mask = 1 << 4;
if (ctx->determinant.mo_index_list != NULL) { if (ctx->det.mo_index_list != NULL) {
qmckl_exit_code rc = qmckl_free(context, ctx->determinant.mo_index_list); qmckl_exit_code rc = qmckl_free(context, ctx->det.mo_index_list);
if (rc != QMCKL_SUCCESS) { if (rc != QMCKL_SUCCESS) {
return qmckl_failwith( context, rc, return qmckl_failwith( context, rc,
"qmckl_set_determinant_mo_index_list", "qmckl_set_determinant_mo_index_list",
@ -363,7 +363,7 @@ qmckl_exit_code qmckl_set_determinant_mo_index_list(qmckl_context context, cons
} }
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
mem_info.size = ctx->determinant.walk_num * ctx->determinant.det_num * sizeof(int64_t); mem_info.size = ctx->det.walk_num * ctx->det.det_num * sizeof(int64_t);
int64_t* new_array = (int64_t*) qmckl_malloc(context, mem_info); int64_t* new_array = (int64_t*) qmckl_malloc(context, mem_info);
if (new_array == NULL) { if (new_array == NULL) {
return qmckl_failwith( context, return qmckl_failwith( context,
@ -374,7 +374,7 @@ qmckl_exit_code qmckl_set_determinant_mo_index_list(qmckl_context context, cons
memcpy(new_array, mo_index_list, mem_info.size); memcpy(new_array, mo_index_list, mem_info.size);
ctx->determinant.mo_index_list = new_array; ctx->det.mo_index_list = new_array;
<<post2>> <<post2>>
} }
@ -405,7 +405,7 @@ qmckl_exit_code qmckl_finalize_determinant(qmckl_context context) {
*** Get *** Get
#+NAME: qmckl_get_determinant_det_vgl_args #+NAME: qmckl_get_determinant_det_vgl_args
| ~qmckl_context~ | ~context~ | in | Global state | | ~qmckl_context~ | ~context~ | in | Global state |
| ~double~ | ~det_vgl[5][walk_num][det_num]~ | out | Value, gradients and Laplacian of the MOs | | ~double~ | ~det_vgl[5][walk_num][det_num]~ | out | Value, gradients and Laplacian of the MOs |
#+begin_src c :comments org :tangle (eval h_func) :noweb yes #+begin_src c :comments org :tangle (eval h_func) :noweb yes
@ -413,7 +413,7 @@ qmckl_exit_code qmckl_get_determinant_det_vgl(qmckl_context context, double* con
#+end_src #+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_get_determinant_det_vgl(qmckl_context context, double * const det_vgl) qmckl_exit_code qmckl_get_determinant_det_vgl(qmckl_context context, double * const det_vgl) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT; return QMCKL_NULL_CONTEXT;
@ -449,26 +449,6 @@ qmckl_exit_code qmckl_get_determinant_det_vgl(qmckl_context context, double * co
double* const det_vgl ); double* const det_vgl );
#+end_src #+end_src
#+CALL: generate_c_interface(table=qmckl_get_determinant_det_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_get_determinant_det_vgl"))
#+RESULTS:
#+begin_src f90 :tangle (eval f) :comments org :exports none
integer(c_int32_t) function qmckl_compute_get_determinant_det_vgl &
(context, det_vgl) &
bind(C) result(info)
use, intrinsic :: iso_c_binding
implicit none
integer (c_int64_t) , intent(in) , value :: context
real (c_double ) , intent(out) :: det_vgl(det_num,walk_num,5)
integer(c_int32_t), external :: qmckl_compute_get_determinant_det_vgl_f
info = qmckl_compute_get_determinant_det_vgl_f &
(context, det_vgl)
end function qmckl_compute_get_determinant_det_vgl
#+end_src
*** Provide *** Provide
*** Compute *** Compute
*** Test *** Test