mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-12-22 20:36:01 +01:00
Added det struct to context. #41
This commit is contained in:
v1j4y
parent
72777cb6a0
commit
5e399a423e
@ -37,6 +37,7 @@ int main() {
|
||||
#include "qmckl_electron_private_func.h"
|
||||
#include "qmckl_ao_private_func.h"
|
||||
#include "qmckl_mo_private_func.h"
|
||||
#include "qmckl_determinant_private_func.h"
|
||||
#+end_src
|
||||
|
||||
#+begin_src c :tangle (eval c)
|
||||
@ -118,15 +119,14 @@ typedef struct qmckl_context_struct {
|
||||
uint64_t date;
|
||||
|
||||
/* -- 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_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;
|
||||
|
||||
/* To be implemented:
|
||||
qmckl_mo_struct mo;
|
||||
qmckl_determinant_struct det;
|
||||
,*/
|
||||
|
||||
} qmckl_context_struct;
|
||||
|
||||
@ -47,7 +47,7 @@ determinant ψ(x).
|
||||
#include "chbrclf.h"
|
||||
#include "qmckl_ao_private_func.h"
|
||||
#include "qmckl_mo_private_func.h"
|
||||
#include "qmckl_slater_determinant_private_func.h"
|
||||
#include "qmckl_determinant_private_func.h"
|
||||
|
||||
int main() {
|
||||
qmckl_context context;
|
||||
@ -80,8 +80,8 @@ int main() {
|
||||
#include "qmckl_ao_private_func.h"
|
||||
#include "qmckl_mo_private_type.h"
|
||||
#include "qmckl_mo_private_func.h"
|
||||
#include "qmckl_slater_determinant_private_type.h"
|
||||
#include "qmckl_slater_determinant_private_func.h"
|
||||
#include "qmckl_determinant_private_type.h"
|
||||
#include "qmckl_determinant_private_func.h"
|
||||
#+end_src
|
||||
|
||||
* Context
|
||||
@ -90,9 +90,9 @@ int main() {
|
||||
|
||||
|-----------------+-------------------------------+------------------------------------|
|
||||
| ~type~ | ~char~ | α (~'A'~) or β (~'B'~) determinant |
|
||||
| ~walk_num~ | ~uint64_t~ | Number of walkers |
|
||||
| ~det_num~ | ~uint64_t~ | Number of determinants per walker |
|
||||
| ~fermi_num~ | ~uint64_t~ | Number of number of fermions |
|
||||
| ~walk_num~ | ~int64_t~ | Number of walkers |
|
||||
| ~det_num~ | ~int64_t~ | Number of determinants per walker |
|
||||
| ~fermi_num~ | ~int64_t~ | Number of number of fermions |
|
||||
| ~mo_index_list~ | ~mo_index[walk_num][det_num]~ | Index of MOs for each walker |
|
||||
|
||||
Computed data:
|
||||
@ -101,7 +101,415 @@ int main() {
|
||||
| ~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_date~ | ~uint64_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
|
||||
|
||||
#+begin_src c :comments org :tangle (eval h_private_type)
|
||||
typedef struct qmckl_determinant_struct {
|
||||
char type;
|
||||
int64_t walk_num;
|
||||
int64_t det_num;
|
||||
int64_t fermi_num;
|
||||
int64_t* mo_index_list;
|
||||
|
||||
double * det_matrix_list;
|
||||
double * det_vgl;
|
||||
int64_t det_vgl_date;
|
||||
|
||||
int32_t uninitialized;
|
||||
bool provided;
|
||||
} qmckl_determinant_struct;
|
||||
#+end_src
|
||||
|
||||
The ~uninitialized~ integer contains one bit set to one for each
|
||||
initialization function which has not been called. It becomes equal
|
||||
to zero after all initialization functions have been called. The
|
||||
struct is then initialized and ~provided == true~.
|
||||
Some values are initialized by default, and are not concerned by
|
||||
this mechanism.
|
||||
|
||||
** Access functions
|
||||
|
||||
#+begin_src c :comments org :tangle (eval h_private_func) :exports none
|
||||
char qmckl_get_determinant_type (const qmckl_context context);
|
||||
int64_t qmckl_get_determinant_walk_num (const qmckl_context context);
|
||||
int64_t qmckl_get_determinant_det_num (const qmckl_context context);
|
||||
int64_t qmckl_get_determinant_fermi_num (const qmckl_context context);
|
||||
int64_t* qmckl_get_determinant_mo_index_list (const qmckl_context context);
|
||||
#+end_src
|
||||
|
||||
When all the data for the slater determinants have been provided, the following
|
||||
function returns ~true~.
|
||||
|
||||
#+begin_src c :comments org :tangle (eval h_func)
|
||||
bool qmckl_mo_basis_provided (const qmckl_context context);
|
||||
#+end_src
|
||||
|
||||
#+NAME:post
|
||||
#+begin_src c :exports none
|
||||
if ( (ctx->mo_basis.uninitialized & mask) != 0) {
|
||||
return NULL;
|
||||
}
|
||||
#+end_src
|
||||
|
||||
|
||||
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
||||
char qmckl_get_determinant_type (const qmckl_context context) {
|
||||
|
||||
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
return (char) 0;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
int32_t mask = 1;
|
||||
|
||||
if ( (ctx->determinant.uninitialized & mask) != 0) {
|
||||
return (char) 0;
|
||||
}
|
||||
|
||||
assert (ctx->determinant.type != (char) 0);
|
||||
return ctx->determinant.type;
|
||||
}
|
||||
|
||||
int64_t qmckl_get_determinant_walk_num (const qmckl_context context) {
|
||||
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
return (int64_t) 0;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
int32_t mask = 1 << 1;
|
||||
|
||||
if ( (ctx->determinant.uninitialized & mask) != 0) {
|
||||
return (int64_t) 0;
|
||||
}
|
||||
|
||||
assert (ctx->determinant.walk_num > (int64_t) 0);
|
||||
return ctx->determinant.walk_num;
|
||||
}
|
||||
|
||||
int64_t qmckl_get_determinant_det_num (const qmckl_context context) {
|
||||
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
return (int64_t) 0;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
int32_t mask = 1 << 2;
|
||||
|
||||
if ( (ctx->determinant.uninitialized & mask) != 0) {
|
||||
return (int64_t) 0;
|
||||
}
|
||||
|
||||
assert (ctx->determinant.det_num > (int64_t) 0);
|
||||
return ctx->determinant.det_num;
|
||||
}
|
||||
|
||||
int64_t qmckl_get_determinant_fermi_num (const qmckl_context context) {
|
||||
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
return (int64_t) 0;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
int32_t mask = 1 << 3;
|
||||
|
||||
if ( (ctx->determinant.uninitialized & mask) != 0) {
|
||||
return (int64_t) 0;
|
||||
}
|
||||
|
||||
assert (ctx->determinant.fermi_num > (int64_t) 0);
|
||||
return ctx->determinant.fermi_num;
|
||||
}
|
||||
|
||||
int64_t* qmckl_get_determinant_mo_index_list (const qmckl_context context) {
|
||||
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
return (int64_t) 0;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
int32_t mask = 1 << 4;
|
||||
|
||||
if ( (ctx->determinant.uninitialized & mask) != 0) {
|
||||
return (int64_t) 0;
|
||||
}
|
||||
|
||||
assert (ctx->determinant.mo_index_list != NULL);
|
||||
return ctx->determinant.mo_index_list;
|
||||
}
|
||||
|
||||
#+end_src
|
||||
|
||||
** Initialization functions
|
||||
|
||||
To set the basis set, all the following functions need to be
|
||||
called.
|
||||
|
||||
#+begin_src c :comments org :tangle (eval h_func)
|
||||
qmckl_exit_code qmckl_set_determinant_type (const qmckl_context context, const char *t);
|
||||
qmckl_exit_code qmckl_set_determinant_walk_num (const qmckl_context context, const int64_t walk_num);
|
||||
qmckl_exit_code qmckl_set_determinant_det_num (const qmckl_context context, const int64_t det_num);
|
||||
qmckl_exit_code qmckl_set_determinant_fermi_num (const qmckl_context context, const int64_t fermi_num);
|
||||
qmckl_exit_code qmckl_set_determinant_mo_index_list (const qmckl_context context, const int64_t* mo_index_list);
|
||||
#+end_src
|
||||
|
||||
#+NAME:pre2
|
||||
#+begin_src c :exports none
|
||||
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
return QMCKL_NULL_CONTEXT;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
#+end_src
|
||||
|
||||
#+NAME:post2
|
||||
#+begin_src c :exports none
|
||||
ctx->det.uninitialized &= ~mask;
|
||||
ctx->det.provided = (ctx->det.uninitialized == 0);
|
||||
if (ctx->det.provided) {
|
||||
qmckl_exit_code rc_ = qmckl_finalize_determinant(context);
|
||||
if (rc_ != QMCKL_SUCCESS) return rc_;
|
||||
}
|
||||
|
||||
return QMCKL_SUCCESS;
|
||||
#+end_src
|
||||
|
||||
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
||||
qmckl_exit_code qmckl_set_determinant_type(qmckl_context context, const char t) {
|
||||
<<pre2>>
|
||||
|
||||
if (t != 'G' && t != 'S') {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_INVALID_ARG_2,
|
||||
"qmckl_set_determinant_type",
|
||||
NULL);
|
||||
}
|
||||
|
||||
int32_t mask = 1;
|
||||
ctx->determinant.type = t;
|
||||
|
||||
<<post2>>
|
||||
}
|
||||
|
||||
qmckl_exit_code qmckl_set_determinant_walk_num(qmckl_context context, const int64_t walk_num) {
|
||||
<<pre2>>
|
||||
|
||||
if (walk_num <= 0) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_INVALID_ARG_2,
|
||||
"qmckl_set_determinant_walk_num",
|
||||
"walk_num <= 0");
|
||||
}
|
||||
|
||||
int32_t mask = 1 << 1;
|
||||
ctx->determinant.walk_num = walk_num;
|
||||
|
||||
<<post2>>
|
||||
}
|
||||
|
||||
qmckl_exit_code qmckl_set_determinant_det_num(qmckl_context context, const int64_t det_num) {
|
||||
<<pre2>>
|
||||
|
||||
if (det_num <= 0) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_INVALID_ARG_2,
|
||||
"qmckl_set_determinant_det_num",
|
||||
"det_num <= 0");
|
||||
}
|
||||
|
||||
int32_t mask = 1 << 2;
|
||||
ctx->determinant.det_num = det_num;
|
||||
|
||||
<<post2>>
|
||||
}
|
||||
|
||||
qmckl_exit_code qmckl_set_determinant_fermi_num(qmckl_context context, const int64_t fermi_num) {
|
||||
<<pre2>>
|
||||
|
||||
if (fermi_num <= 0) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_INVALID_ARG_2,
|
||||
"qmckl_set_slater_fermierminant_det_num",
|
||||
"fermi_num <= 0");
|
||||
}
|
||||
|
||||
int32_t mask = 1 << 3;
|
||||
ctx->determinant.fermi_num = fermi_num;
|
||||
|
||||
<<post2>>
|
||||
}
|
||||
|
||||
qmckl_exit_code qmckl_set_determinant_mo_index_list(qmckl_context context, const int64_t* mo_index_list) {
|
||||
<<pre2>>
|
||||
|
||||
int32_t mask = 1 << 4;
|
||||
|
||||
if (ctx->determinant.mo_index_list != NULL) {
|
||||
qmckl_exit_code rc = qmckl_free(context, ctx->determinant.mo_index_list);
|
||||
if (rc != QMCKL_SUCCESS) {
|
||||
return qmckl_failwith( context, rc,
|
||||
"qmckl_set_determinant_mo_index_list",
|
||||
NULL);
|
||||
}
|
||||
}
|
||||
|
||||
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);
|
||||
int64_t* new_array = (int64_t*) qmckl_malloc(context, mem_info);
|
||||
if (new_array == NULL) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_ALLOCATION_FAILED,
|
||||
"qmckl_set_determinant_mo_index_list",
|
||||
NULL);
|
||||
}
|
||||
|
||||
memcpy(new_array, mo_index_list, mem_info.size);
|
||||
|
||||
ctx->determinant.mo_index_list = new_array;
|
||||
|
||||
<<post2>>
|
||||
}
|
||||
|
||||
#+end_src
|
||||
|
||||
When the basis set is completely entered, other data structures are
|
||||
computed to accelerate the calculations.
|
||||
|
||||
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
|
||||
qmckl_exit_code qmckl_finalize_basis(qmckl_context context);
|
||||
#+end_src
|
||||
|
||||
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
||||
qmckl_exit_code qmckl_finalize_determinant(qmckl_context context) {
|
||||
}
|
||||
#+end_src
|
||||
|
||||
** Fortran Interfaces
|
||||
|
||||
** Test
|
||||
* Computation
|
||||
:PROPERTIES:
|
||||
:Name: qmckl_compute_determinant_det_vgl
|
||||
:CRetType: qmckl_exit_code
|
||||
:FRetType: qmckl_exit_code
|
||||
:END:
|
||||
|
||||
*** Get
|
||||
#+NAME: qmckl_get_determinant_det_vgl_args
|
||||
| ~qmckl_context~ | ~context~ | in | Global state |
|
||||
| ~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
|
||||
qmckl_exit_code qmckl_get_determinant_det_vgl(qmckl_context context, double* const det_vgl);
|
||||
#+end_src
|
||||
|
||||
#+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)
|
||||
|
||||
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
return QMCKL_NULL_CONTEXT;
|
||||
}
|
||||
|
||||
qmckl_exit_code rc;
|
||||
|
||||
rc = qmckl_provide_ao_vgl(context);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
|
||||
rc = qmckl_provide_mo_vgl(context);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
|
||||
rc = qmckl_provide_det_vgl(context);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
size_t sze = 5 * ctx->det.det_num * ctx->det.walk_num;
|
||||
memcpy(det_vgl, ctx->det.det_vgl, sze * sizeof(double));
|
||||
|
||||
return QMCKL_SUCCESS;
|
||||
}
|
||||
#+end_src
|
||||
|
||||
#+CALL: generate_c_header(table=qmckl_get_determinant_det_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_get_determinant_det_vgl"))
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src c :tangle (eval h_func) :comments org
|
||||
qmckl_exit_code qmckl_compute_get_determinant_det_vgl (
|
||||
const qmckl_context context,
|
||||
double* const det_vgl );
|
||||
#+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
|
||||
*** Compute
|
||||
*** Test
|
||||
|
||||
* End of files :noexport:
|
||||
|
||||
#+begin_src c :tangle (eval h_private_type)
|
||||
#endif
|
||||
#+end_src
|
||||
|
||||
*** Test
|
||||
#+begin_src c :tangle (eval c_test)
|
||||
rc = qmckl_context_destroy(context);
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
return 0;
|
||||
}
|
||||
#+end_src
|
||||
|
||||
*** Compute file names
|
||||
#+begin_src emacs-lisp
|
||||
; The following is required to compute the file names
|
||||
|
||||
(setq pwd (file-name-directory buffer-file-name))
|
||||
(setq name (file-name-nondirectory (substring buffer-file-name 0 -4)))
|
||||
(setq f (concat pwd name "_f.f90"))
|
||||
(setq fh (concat pwd name "_fh.f90"))
|
||||
(setq c (concat pwd name ".c"))
|
||||
(setq h (concat name ".h"))
|
||||
(setq h_private (concat name "_private.h"))
|
||||
(setq c_test (concat pwd "test_" name ".c"))
|
||||
(setq f_test (concat pwd "test_" name "_f.f90"))
|
||||
|
||||
; Minted
|
||||
(require 'ox-latex)
|
||||
(setq org-latex-listings 'minted)
|
||||
(add-to-list 'org-latex-packages-alist '("" "listings"))
|
||||
(add-to-list 'org-latex-packages-alist '("" "color"))
|
||||
|
||||
#+end_src
|
||||
|
||||
|
||||
# -*- mode: org -*-
|
||||
# vim: syntax=c
|
||||
|
||||
Loading…
Reference in New Issue
Block a user