TREX/qmckl
1
0
Fork 0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-09-28 04:21:08 +02:00
Code Issues Projects Releases Wiki Activity

Added alpha and beta det matrices. #41

Browse Source
This commit is contained in:
v1j4y 2021-10-06 17:59:44 +02:00
parent cf394ce171
commit 00d85528c5
2 changed files with 579 additions and 123 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
org/qmckl_blas.org
View File

@ -395,8 +395,8 @@ end function qmckl_invert_f
subroutine invert1(a,LDA,na,det_l) subroutine invert1(a,LDA,na,det_l)
implicit none implicit none
double precision, intent(inout) :: a (LDA,na) double precision, intent(inout) :: a (LDA,na)
integer, intent(in) :: LDA integer*8, intent(in) :: LDA
integer, intent(in) :: na integer*8, intent(in) :: na
double precision, intent(inout) :: det_l double precision, intent(inout) :: det_l
det_l = a(1,1) det_l = a(1,1)

698
org/qmckl_determinant.org
View File

@ -102,22 +102,32 @@ 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:
|----------------------------+------------------------------------------------+----------------------------------------------------------------------------------------| |-----------------------------+------------------------------------------------+-------------------------------------------------------------------------------------------|
| ~det_value_list~ | ~[walk_num][det_num]~ | The slater matrix for each determinant of each walker. | | ~up_num~ | ~int64_t~ | Number of number of α electrons |
| ~det_value_list_date~ | ~int64_t~ | The slater matrix for each determinant of each walker. | | ~donwn_num~ | ~int64_t~ | Number of number of β electrons |
| ~det_adj_matrix_list~ | ~[walk_num][det_num][fermi_num][fermi_num]~ | Adjoint of the slater matrix for each determinant of each walker. | | ~det_value_alpha~ | ~[walk_num][det_num]~ | The α slater matrix for each determinant of each walker. |
| ~det_adj_matrix_list_date~ | ~int64_t~ | Adjoint of the slater matrix for each determinant of each walker. | | ~det_value_alpha_date~ | ~int64_t~ | Date of The α slater matrix for each determinant of each walker. |
|----------------------------+------------------------------------------------+----------------------------------------------------------------------------------------| | ~det_value_beta~ | ~[walk_num][det_num]~ | The β slater matrix for each determinant of each walker. |
| ~det_vgl~ | ~[5][walk_num][det_num][fermi_num][fermi_num]~ | Value, gradients, Laplacian of Dᵢⱼ(x) at electron positions | | ~det_value_beta_date~ | ~int64_t~ | Date of The β slater matrix for each determinant of each walker. |
| ~det_vgl_date~ | ~int64_t~ | Late modification date of Value, gradients, Laplacian of the MOs at electron positions | | ~det_adj_matrix_alpha~ | ~[walk_num][det_num][fermi_num][fermi_num]~ | Adjoint of the α slater matrix for each determinant of each walker. |
| ~det_inv_matrix_list~ | ~[walk_num][det_num][fermi_num][fermi_num]~ | Inverse of the slater matrix for each determinant of each walker. | | ~det_adj_matrix_alpha_date~ | ~int64_t~ | Date of the Adjoint of the α slater matrix for each determinant of each walker. |
| ~det_inv_matrix_list_date~ | ~int64_t~ | Inverse of the slater matrix for each determinant of each walker. | | ~det_adj_matrix_beta~ | ~[walk_num][det_num][fermi_num][fermi_num]~ | Adjoint of the β slater matrix for each determinant of each walker. |
|----------------------------+------------------------------------------------+----------------------------------------------------------------------------------------| | ~det_adj_matrix_beta_date~ | ~int64_t~ | Date of the Adjoint of the β slater matrix for each determinant of each walker. |
|-----------------------------+------------------------------------------------+-------------------------------------------------------------------------------------------|
| ~det_vgl_alpha~ | ~[5][walk_num][det_num][fermi_num][fermi_num]~ | Value, gradients, Laplacian of Dᵅᵢⱼ(x) at electron positions |
| ~det_vgl_alpha_date~ | ~int64_t~ | Late modification date of Value, gradients, Laplacian of the MOs at electron positions |
| ~det_vgl_beta~ | ~[5][walk_num][det_num][fermi_num][fermi_num]~ | Value, gradients, Laplacian of Dᵝᵢⱼ(x) at electron positions |
| ~det_vgl_beta_date~ | ~int64_t~ | Late modification date of Value, gradients, Laplacian of the MOs at electron positions |
| ~det_inv_matrix_alpha~ | ~[walk_num][det_num][fermi_num][fermi_num]~ | Inverse of the α electron slater matrix for each determinant of each walker. |
| ~det_inv_matrix_alpha_date~ | ~int64_t~ | Date for the Inverse of the α electron slater matrix for each determinant of each walker. |
| ~det_inv_matrix_beta~ | ~[walk_num][det_num][fermi_num][fermi_num]~ | Inverse of the β electron slater matrix for each determinant of each walker. |
| ~det_inv_matrix_beta_date~ | ~int64_t~ | Date for the Inverse of the β electron slater matrix for each determinant of each walker. |
|-----------------------------+------------------------------------------------+-------------------------------------------------------------------------------------------|
** Data structure ** Data structure
@ -126,17 +136,27 @@ typedef struct qmckl_determinant_struct {
char type; char type;
int64_t walk_num; int64_t walk_num;
int64_t det_num; int64_t det_num;
int64_t up_num;
int64_t down_num;
int64_t fermi_num; int64_t fermi_num;
int64_t* mo_index_list; int64_t* mo_index_list;
double * det_matrix_list; double * det_value_alpha;
double * det_adj_matrix_list; double * det_value_beta;
double * det_inv_matrix_list; double * det_vgl_alpha;
double * det_vgl; double * det_adj_matrix_alpha;
int64_t det_matrix_list_date; double * det_inv_matrix_alpha;
int64_t det_adj_matrix_list_date; double * det_vgl_beta;
int64_t det_inv_matrix_list_date; double * det_adj_matrix_beta;
int64_t det_vgl_date; double * det_inv_matrix_beta;
int64_t det_value_alpha_date;
int64_t det_vgl_alpha_date;
int64_t det_adj_matrix_alpha_date;
int64_t det_inv_matrix_alpha_date;
int64_t det_value_beta_date;
int64_t det_vgl_beta_date;
int64_t det_adj_matrix_beta_date;
int64_t det_inv_matrix_beta_date;
int32_t uninitialized; int32_t uninitialized;
bool provided; bool provided;
@ -424,16 +444,14 @@ qmckl_exit_code qmckl_finalize_determinant(qmckl_context context) {
:END: :END:
*** Get *** Get
#+NAME: qmckl_get_det_vgl_args
| ~qmckl_context~ | ~context~ | in | Global state |
| ~double~ | ~det_vgl[5][walk_num][det_num][fermi_num][fermi_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
qmckl_exit_code qmckl_get_det_vgl(qmckl_context context, double* const det_vgl); qmckl_exit_code qmckl_get_det_vgl_alpha(qmckl_context context, double* const det_vgl_alpha);
qmckl_exit_code qmckl_get_det_vgl_beta(qmckl_context context, double* const det_vgl_beta);
#+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_det_vgl(qmckl_context context, double * const det_vgl) { qmckl_exit_code qmckl_get_det_vgl_alpha(qmckl_context context, double * const det_vgl_alpha) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT; return QMCKL_NULL_CONTEXT;
@ -447,14 +465,40 @@ qmckl_exit_code qmckl_get_det_vgl(qmckl_context context, double * const det_vgl)
rc = qmckl_provide_mo_vgl(context); rc = qmckl_provide_mo_vgl(context);
if (rc != QMCKL_SUCCESS) return rc; if (rc != QMCKL_SUCCESS) return rc;
rc = qmckl_provide_det_vgl(context); rc = qmckl_provide_det_vgl_alpha(context);
if (rc != QMCKL_SUCCESS) return rc; if (rc != QMCKL_SUCCESS) return rc;
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context; qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL); assert (ctx != NULL);
size_t sze = ctx->det.det_num * ctx->det.walk_num * ctx->det.fermi_num * ctx->det.fermi_num; size_t sze = ctx->det.det_num * ctx->det.walk_num * ctx->electron.up_num * ctx->electron.up_num;
memcpy(det_vgl, ctx->det.det_vgl, sze * sizeof(double)); memcpy(det_vgl_alpha, ctx->det.det_vgl_alpha, sze * sizeof(double));
return QMCKL_SUCCESS;
}
qmckl_exit_code qmckl_get_det_vgl_beta(qmckl_context context, double * const det_vgl_beta) {
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_beta(context);
if (rc != QMCKL_SUCCESS) return rc;
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL);
size_t sze = ctx->det.det_num * ctx->det.walk_num * ctx->electron.down_num * ctx->electron.down_num;
memcpy(det_vgl_beta, ctx->det.det_vgl_beta, sze * sizeof(double));
return QMCKL_SUCCESS; return QMCKL_SUCCESS;
} }
@ -464,11 +508,12 @@ qmckl_exit_code qmckl_get_det_vgl(qmckl_context context, double * const det_vgl)
*** Provide *** Provide
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_provide_det_vgl(qmckl_context context); qmckl_exit_code qmckl_provide_det_vgl_alpha(qmckl_context context);
qmckl_exit_code qmckl_provide_det_vgl_beta(qmckl_context context);
#+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_provide_det_vgl(qmckl_context context) { qmckl_exit_code qmckl_provide_det_vgl_alpha(qmckl_context context) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT; return QMCKL_NULL_CONTEXT;
@ -513,68 +558,156 @@ qmckl_exit_code qmckl_provide_det_vgl(qmckl_context context) {
} }
/* Compute if necessary */ /* Compute if necessary */
if (ctx->electron.coord_new_date > ctx->det.det_vgl_date) { if (ctx->electron.coord_new_date > ctx->det.det_vgl_alpha_date) {
/* Allocate array */ /* Allocate array */
if (ctx->det.det_vgl == NULL) { if (ctx->det.det_vgl_alpha == NULL) {
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 = 5 * ctx->det.walk_num * ctx->det.det_num * sizeof(double); mem_info.size = 5 * ctx->det.walk_num * ctx->det.det_num * sizeof(double);
double* det_vgl = (double*) qmckl_malloc(context, mem_info); double* det_vgl_alpha = (double*) qmckl_malloc(context, mem_info);
if (det_vgl == NULL) { if (det_vgl_alpha == NULL) {
return qmckl_failwith( context, return qmckl_failwith( context,
QMCKL_ALLOCATION_FAILED, QMCKL_ALLOCATION_FAILED,
"qmckl_det_vgl", "qmckl_det_vgl_alpha",
NULL); NULL);
} }
ctx->det.det_vgl = det_vgl; ctx->det.det_vgl_alpha = det_vgl_alpha;
} }
qmckl_exit_code rc; qmckl_exit_code rc;
if (ctx->det.type == 'G') { if (ctx->det.type == 'G') {
rc = qmckl_compute_det_vgl(context, rc = qmckl_compute_det_vgl_alpha(context,
ctx->det.walk_num, ctx->det.walk_num,
ctx->det.fermi_num, ctx->det.fermi_num,
ctx->det.mo_index_list, ctx->det.mo_index_list,
ctx->mo_basis.mo_num, ctx->mo_basis.mo_num,
ctx->mo_basis.mo_vgl, ctx->mo_basis.mo_vgl,
ctx->det.det_vgl); ctx->det.det_vgl_alpha);
} else { } else {
return qmckl_failwith( context, return qmckl_failwith( context,
QMCKL_FAILURE, QMCKL_FAILURE,
"compute_det_vgl", "compute_det_vgl_alpha",
"Not yet implemented"); "Not yet implemented");
} }
if (rc != QMCKL_SUCCESS) { if (rc != QMCKL_SUCCESS) {
return rc; return rc;
} }
ctx->det.det_vgl_date = ctx->date; ctx->det.det_vgl_alpha_date = ctx->date;
}
return QMCKL_SUCCESS;
}
qmckl_exit_code qmckl_provide_det_vgl_beta(qmckl_context context) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL);
if(!(ctx->nucleus.provided)) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
"qmckl_electron",
NULL);
}
if(!(ctx->electron.provided)) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
"qmckl_electron",
NULL);
}
if (!ctx->ao_basis.provided) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
"qmckl_ao_basis",
NULL);
}
if (!ctx->mo_basis.provided) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
"qmckl_mo_basis",
NULL);
}
if (!ctx->det.provided) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
"qmckl_mo_basis",
NULL);
}
/* Compute if necessary */
if (ctx->electron.coord_new_date > ctx->det.det_vgl_beta_date) {
/* Allocate array */
if (ctx->det.det_vgl_beta == NULL) {
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
mem_info.size = 5 * ctx->det.walk_num * ctx->det.det_num * sizeof(double);
double* det_vgl_beta = (double*) qmckl_malloc(context, mem_info);
if (det_vgl_beta == NULL) {
return qmckl_failwith( context,
QMCKL_ALLOCATION_FAILED,
"qmckl_det_vgl_beta",
NULL);
}
ctx->det.det_vgl_beta = det_vgl_beta;
}
qmckl_exit_code rc;
if (ctx->det.type == 'G') {
rc = qmckl_compute_det_vgl_beta(context,
ctx->det.walk_num,
ctx->det.fermi_num,
ctx->det.mo_index_list,
ctx->mo_basis.mo_num,
ctx->mo_basis.mo_vgl,
ctx->det.det_vgl_beta);
} else {
return qmckl_failwith( context,
QMCKL_FAILURE,
"compute_det_vgl_beta",
"Not yet implemented");
}
if (rc != QMCKL_SUCCESS) {
return rc;
}
ctx->det.det_vgl_beta_date = ctx->date;
} }
return QMCKL_SUCCESS; return QMCKL_SUCCESS;
} }
#+end_src #+end_src
*** Compute *** Compute alpha
:PROPERTIES: :PROPERTIES:
:Name: qmckl_compute_det_vgl :Name: qmckl_compute_det_vgl_alpha
:CRetType: qmckl_exit_code :CRetType: qmckl_exit_code
:FRetType: qmckl_exit_code :FRetType: qmckl_exit_code
:END: :END:
#+NAME: qmckl_compute_det_vgl_args #+NAME: qmckl_compute_det_vgl_alpha_args
| ~qmckl_context~ | ~context~ | in | Global state | | ~qmckl_context~ | ~context~ | in | Global state |
| ~int64_t~ | ~walk_num~ | in | Number of walkers | | ~int64_t~ | ~walk_num~ | in | Number of walkers |
| ~int64_t~ | ~fermi_num~ | in | Number of electrons | | ~int64_t~ | ~fermi_num~ | in | Number of electrons |
| ~int64_t~ | ~mo_index_list[fermi_num]~ | in | Number of electrons | | ~int64_t~ | ~mo_index_list[fermi_num]~ | in | Number of electrons |
| ~int64_t~ | ~mo_num~ | in | Number of MOs | | ~int64_t~ | ~mo_num~ | in | Number of MOs |
| ~double~ | ~mo_vgl[5][walk_num][fermi_num][mo_num]~ | in | Value, gradients and Laplacian of the MOs | | ~double~ | ~mo_vgl[5][walk_num][fermi_num][mo_num]~ | in | Value, gradients and Laplacian of the MOs |
| ~double~ | ~det_vgl[5][walk_num][fermi_num][fermi_num]~ | out | Value, gradients and Laplacian of the Det | | ~double~ | ~det_vgl_alpha[5][walk_num][fermi_num][fermi_num]~ | out | Value, gradients and Laplacian of the Det |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes #+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_det_vgl_f(context, & integer function qmckl_compute_det_vgl_alpha_f(context, &
walk_num, fermi_num, mo_index_list, mo_num, mo_vgl, det_vgl) & walk_num, fermi_num, mo_index_list, mo_num, mo_vgl, det_vgl_alpha) &
result(info) result(info)
use qmckl use qmckl
implicit none implicit none
@ -584,7 +717,7 @@ integer function qmckl_compute_det_vgl_f(context, &
integer*8, intent(in) :: mo_num integer*8, intent(in) :: mo_num
integer*8, intent(in) :: mo_index_list(fermi_num) integer*8, intent(in) :: mo_index_list(fermi_num)
double precision, intent(in) :: mo_vgl(mo_num, fermi_num, walk_num, 5) double precision, intent(in) :: mo_vgl(mo_num, fermi_num, walk_num, 5)
double precision, intent(inout) :: det_vgl(fermi_num, fermi_num, walk_num, 5) double precision, intent(inout) :: det_vgl_alpha(fermi_num, fermi_num, walk_num, 5)
integer*8 :: iwalk, ielec, mo_id, imo integer*8 :: iwalk, ielec, mo_id, imo
info = QMCKL_SUCCESS info = QMCKL_SUCCESS
@ -609,46 +742,46 @@ integer function qmckl_compute_det_vgl_f(context, &
do imo = 1, fermi_num do imo = 1, fermi_num
mo_id = mo_index_list(imo) mo_id = mo_index_list(imo)
! Value ! Value
det_vgl(imo, ielec, iwalk, 1) = mo_vgl(mo_id, ielec, iwalk, 1) det_vgl_alpha(imo, ielec, iwalk, 1) = mo_vgl(mo_id, ielec, iwalk, 1)
! Grad_x ! Grad_x
det_vgl(imo, ielec, iwalk, 1) = mo_vgl(mo_id, ielec, iwalk, 2) det_vgl_alpha(imo, ielec, iwalk, 1) = mo_vgl(mo_id, ielec, iwalk, 2)
! Grad_y ! Grad_y
det_vgl(imo, ielec, iwalk, 1) = mo_vgl(mo_id, ielec, iwalk, 3) det_vgl_alpha(imo, ielec, iwalk, 1) = mo_vgl(mo_id, ielec, iwalk, 3)
! Grad_z ! Grad_z
det_vgl(imo, ielec, iwalk, 1) = mo_vgl(mo_id, ielec, iwalk, 4) det_vgl_alpha(imo, ielec, iwalk, 1) = mo_vgl(mo_id, ielec, iwalk, 4)
! Lap ! Lap
det_vgl(imo, ielec, iwalk, 1) = mo_vgl(mo_id, ielec, iwalk, 5) det_vgl_alpha(imo, ielec, iwalk, 1) = mo_vgl(mo_id, ielec, iwalk, 5)
end do end do
end do end do
end do end do
end function qmckl_compute_det_vgl_f end function qmckl_compute_det_vgl_alpha_f
#+end_src #+end_src
#+CALL: generate_c_header(table=qmckl_compute_det_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_vgl")) #+CALL: generate_c_header(table=qmckl_compute_det_vgl_alpha_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_vgl_alpha"))
#+RESULTS: #+RESULTS:
#+begin_src c :tangle (eval h_func) :comments org #+begin_src c :tangle (eval h_func) :comments org
qmckl_exit_code qmckl_compute_det_vgl ( qmckl_exit_code qmckl_compute_det_vgl_alpha (
const qmckl_context context, const qmckl_context context,
const int64_t walk_num, const int64_t walk_num,
const int64_t fermi_num, const int64_t fermi_num,
const int64_t* mo_index_list, const int64_t* mo_index_list,
const int64_t mo_num, const int64_t mo_num,
const double* mo_vgl, const double* mo_vgl,
double* const det_vgl ); double* const det_vgl_alpha );
#+end_src #+end_src
#+CALL: generate_c_interface(table=qmckl_compute_det_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_vgl")) #+CALL: generate_c_interface(table=qmckl_compute_det_vgl_alpha_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_vgl_alpha"))
#+RESULTS: #+RESULTS:
#+begin_src f90 :tangle (eval f) :comments org :exports none #+begin_src f90 :tangle (eval f) :comments org :exports none
integer(c_int32_t) function qmckl_compute_det_vgl & integer(c_int32_t) function qmckl_compute_det_vgl_alpha &
(context, walk_num, fermi_num, mo_index_list, mo_num, mo_vgl, det_vgl) & (context, walk_num, fermi_num, mo_index_list, mo_num, mo_vgl, det_vgl_alpha) &
bind(C) result(info) bind(C) result(info)
use, intrinsic :: iso_c_binding use, intrinsic :: iso_c_binding
@ -660,13 +793,126 @@ end function qmckl_compute_det_vgl_f
integer (c_int64_t) , intent(in) :: mo_index_list(fermi_num) integer (c_int64_t) , intent(in) :: mo_index_list(fermi_num)
integer (c_int64_t) , intent(in) , value :: mo_num integer (c_int64_t) , intent(in) , value :: mo_num
real (c_double ) , intent(in) :: mo_vgl(mo_num,fermi_num,walk_num,5) real (c_double ) , intent(in) :: mo_vgl(mo_num,fermi_num,walk_num,5)
real (c_double ) , intent(out) :: det_vgl(fermi_num,fermi_num,walk_num,5) real (c_double ) , intent(out) :: det_vgl_alpha(fermi_num,fermi_num,walk_num,5)
integer(c_int32_t), external :: qmckl_compute_det_vgl_f integer(c_int32_t), external :: qmckl_compute_det_vgl_alpha_f
info = qmckl_compute_det_vgl_f & info = qmckl_compute_det_vgl_alpha_f &
(context, walk_num, fermi_num, mo_index_list, mo_num, mo_vgl, det_vgl) (context, walk_num, fermi_num, mo_index_list, mo_num, mo_vgl, det_vgl_alpha)
end function qmckl_compute_det_vgl end function qmckl_compute_det_vgl_alpha
#+end_src
*** Compute beta
:PROPERTIES:
:Name: qmckl_compute_det_vgl_beta
:CRetType: qmckl_exit_code
:FRetType: qmckl_exit_code
:END:
#+NAME: qmckl_compute_det_vgl_beta_args
| ~qmckl_context~ | ~context~ | in | Global state |
| ~int64_t~ | ~walk_num~ | in | Number of walkers |
| ~int64_t~ | ~fermi_num~ | in | Number of electrons |
| ~int64_t~ | ~mo_index_list[fermi_num]~ | in | Number of electrons |
| ~int64_t~ | ~mo_num~ | in | Number of MOs |
| ~double~ | ~mo_vgl[5][walk_num][fermi_num][mo_num]~ | in | Value, gradients and Laplacian of the MOs |
| ~double~ | ~det_vgl_beta[5][walk_num][fermi_num][fermi_num]~ | out | Value, gradients and Laplacian of the Det |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_det_vgl_beta_f(context, &
walk_num, fermi_num, mo_index_list, mo_num, mo_vgl, det_vgl_beta) &
result(info)
use qmckl
implicit none
integer(qmckl_context) , intent(in) :: context
integer*8, intent(in) :: walk_num
integer*8, intent(in) :: fermi_num
integer*8, intent(in) :: mo_num
integer*8, intent(in) :: mo_index_list(fermi_num)
double precision, intent(in) :: mo_vgl(mo_num, fermi_num, walk_num, 5)
double precision, intent(inout) :: det_vgl_beta(fermi_num, fermi_num, walk_num, 5)
integer*8 :: iwalk, ielec, mo_id, imo
info = QMCKL_SUCCESS
if (context == QMCKL_NULL_CONTEXT) then
info = QMCKL_INVALID_CONTEXT
return
endif
if (walk_num <= 0) then
info = QMCKL_INVALID_ARG_2
return
endif
if (fermi_num <= 0) then
info = QMCKL_INVALID_ARG_3
return
endif
do iwalk = 1, walk_num
do ielec = 1, fermi_num
do imo = 1, fermi_num
mo_id = mo_index_list(imo)
! Value
det_vgl_beta(imo, ielec, iwalk, 1) = mo_vgl(mo_id, ielec, iwalk, 1)
! Grad_x
det_vgl_beta(imo, ielec, iwalk, 1) = mo_vgl(mo_id, ielec, iwalk, 2)
! Grad_y
det_vgl_beta(imo, ielec, iwalk, 1) = mo_vgl(mo_id, ielec, iwalk, 3)
! Grad_z
det_vgl_beta(imo, ielec, iwalk, 1) = mo_vgl(mo_id, ielec, iwalk, 4)
! Lap
det_vgl_beta(imo, ielec, iwalk, 1) = mo_vgl(mo_id, ielec, iwalk, 5)
end do
end do
end do
end function qmckl_compute_det_vgl_beta_f
#+end_src
#+CALL: generate_c_header(table=qmckl_compute_det_vgl_beta_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_vgl_beta"))
#+RESULTS:
#+begin_src c :tangle (eval h_func) :comments org
qmckl_exit_code qmckl_compute_det_vgl_beta (
const qmckl_context context,
const int64_t walk_num,
const int64_t fermi_num,
const int64_t* mo_index_list,
const int64_t mo_num,
const double* mo_vgl,
double* const det_vgl_beta );
#+end_src
#+CALL: generate_c_interface(table=qmckl_compute_det_vgl_beta_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_vgl_beta"))
#+RESULTS:
#+begin_src f90 :tangle (eval f) :comments org :exports none
integer(c_int32_t) function qmckl_compute_det_vgl_beta &
(context, walk_num, fermi_num, mo_index_list, mo_num, mo_vgl, det_vgl_beta) &
bind(C) result(info)
use, intrinsic :: iso_c_binding
implicit none
integer (c_int64_t) , intent(in) , value :: context
integer (c_int64_t) , intent(in) , value :: walk_num
integer (c_int64_t) , intent(in) , value :: fermi_num
integer (c_int64_t) , intent(in) :: mo_index_list(fermi_num)
integer (c_int64_t) , intent(in) , value :: mo_num
real (c_double ) , intent(in) :: mo_vgl(mo_num,fermi_num,walk_num,5)
real (c_double ) , intent(out) :: det_vgl_beta(fermi_num,fermi_num,walk_num,5)
integer(c_int32_t), external :: qmckl_compute_det_vgl_beta_f
info = qmckl_compute_det_vgl_beta_f &
(context, walk_num, fermi_num, mo_index_list, mo_num, mo_vgl, det_vgl_beta)
end function qmckl_compute_det_vgl_beta
#+end_src #+end_src
@ -680,16 +926,14 @@ end function qmckl_compute_det_vgl_f
:END: :END:
*** Get *** Get
#+NAME: qmckl_get_det_inv_matrix_args
| ~qmckl_context~ | ~context~ | in | Global state |
| ~double~ | ~det_inv_matrix_list[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
qmckl_exit_code qmckl_get_det_inv_matrix(qmckl_context context, double* const det_inv_matrix); qmckl_exit_code qmckl_get_det_inv_matrix_alpha(qmckl_context context, double* const det_inv_matrix_alpha);
qmckl_exit_code qmckl_get_det_inv_matrix_beta(qmckl_context context, double* const det_inv_matrix_beta);
#+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_det_inv_matrix(qmckl_context context, double * const det_inv_matrix) { qmckl_exit_code qmckl_get_det_inv_matrix_alpha(qmckl_context context, double * const det_inv_matrix_alpha) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT; return QMCKL_NULL_CONTEXT;
@ -703,39 +947,61 @@ qmckl_exit_code qmckl_get_det_inv_matrix(qmckl_context context, double * const d
rc = qmckl_provide_mo_vgl(context); rc = qmckl_provide_mo_vgl(context);
if (rc != QMCKL_SUCCESS) return rc; if (rc != QMCKL_SUCCESS) return rc;
rc = qmckl_provide_det_vgl(context); rc = qmckl_provide_det_vgl_alpha(context);
if (rc != QMCKL_SUCCESS) return rc; if (rc != QMCKL_SUCCESS) return rc;
rc = qmckl_provide_det_inv_matrix(context); rc = qmckl_provide_det_inv_matrix_alpha(context);
if (rc != QMCKL_SUCCESS) return rc; if (rc != QMCKL_SUCCESS) return rc;
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context; qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL); assert (ctx != NULL);
size_t sze = ctx->det.det_num * ctx->det.walk_num * ctx->det.fermi_num * ctx->det.fermi_num; size_t sze = ctx->det.det_num * ctx->det.walk_num * ctx->electron.up_num * ctx->electron.up_num;
memcpy(det_inv_matrix, ctx->det.det_inv_matrix_list, sze * sizeof(double)); memcpy(det_inv_matrix_alpha, ctx->det.det_inv_matrix_alpha, sze * sizeof(double));
return QMCKL_SUCCESS;
}
qmckl_exit_code qmckl_get_det_inv_matrix_beta(qmckl_context context, double * const det_inv_matrix_beta) {
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_alpha(context);
if (rc != QMCKL_SUCCESS) return rc;
rc = qmckl_provide_det_inv_matrix_beta(context);
if (rc != QMCKL_SUCCESS) return rc;
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL);
size_t sze = ctx->det.det_num * ctx->det.walk_num * ctx->electron.down_num * ctx->electron.down_num;
memcpy(det_inv_matrix_beta, ctx->det.det_inv_matrix_beta, sze * sizeof(double));
return QMCKL_SUCCESS; return QMCKL_SUCCESS;
} }
#+end_src #+end_src
#+CALL: generate_c_header(table=qmckl_get_det_inv_matrix_args,rettyp=get_value("CRetType"),fname="qmckl_compute_get_det_inv_matrix"))
#+RESULTS:
#+begin_src c :tangle (eval h_func) :comments org
qmckl_exit_code qmckl_compute_get_det_inv_matrix (
const qmckl_context context,
double* const det_inv_matrix_list );
#+end_src
*** Provide *** Provide
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_provide_det_inv_matrix(qmckl_context context); qmckl_exit_code qmckl_provide_det_inv_matrix_alpha(qmckl_context context);
qmckl_exit_code qmckl_provide_det_inv_matrix_beta(qmckl_context context);
#+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_provide_det_inv_matrix(qmckl_context context) { qmckl_exit_code qmckl_provide_det_inv_matrix_alpha(qmckl_context context) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT; return QMCKL_NULL_CONTEXT;
@ -780,69 +1046,158 @@ qmckl_exit_code qmckl_provide_det_inv_matrix(qmckl_context context) {
} }
/* Compute if necessary */ /* Compute if necessary */
if (ctx->electron.coord_new_date > ctx->det.det_inv_matrix_list_date) { if (ctx->electron.coord_new_date > ctx->det.det_inv_matrix_alpha_date) {
/* Allocate array */ /* Allocate array */
if (ctx->det.det_inv_matrix_list == NULL) { if (ctx->det.det_inv_matrix_alpha == NULL) {
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->det.walk_num * ctx->det.det_num * mem_info.size = ctx->det.walk_num * ctx->det.det_num *
ctx->det.fermi_num * ctx->det.fermi_num * sizeof(double); ctx->electron.up_num * ctx->electron.up_num * sizeof(double);
double* det_inv_matrix_list = (double*) qmckl_malloc(context, mem_info); double* det_inv_matrix_alpha = (double*) qmckl_malloc(context, mem_info);
if (det_inv_matrix_list == NULL) { if (det_inv_matrix_alpha == NULL) {
return qmckl_failwith( context, return qmckl_failwith( context,
QMCKL_ALLOCATION_FAILED, QMCKL_ALLOCATION_FAILED,
"qmckl_det_inv_matrix_list", "qmckl_det_inv_matrix_alpha",
NULL); NULL);
} }
ctx->det.det_inv_matrix_list = det_inv_matrix_list; ctx->det.det_inv_matrix_alpha = det_inv_matrix_alpha;
} }
qmckl_exit_code rc; qmckl_exit_code rc;
if (ctx->det.type == 'G') { if (ctx->det.type == 'G') {
rc = qmckl_compute_det_inv_matrix(context, rc = qmckl_compute_det_inv_matrix_alpha(context,
ctx->det.walk_num, ctx->det.walk_num,
ctx->det.fermi_num, ctx->electron.up_num,
ctx->det.mo_index_list, ctx->det.mo_index_list,
ctx->mo_basis.mo_num, ctx->mo_basis.mo_num,
ctx->mo_basis.mo_vgl, ctx->mo_basis.mo_vgl,
ctx->det.det_inv_matrix_list); ctx->det.det_inv_matrix_alpha);
} else { } else {
return qmckl_failwith( context, return qmckl_failwith( context,
QMCKL_FAILURE, QMCKL_FAILURE,
"compute_det_inv_matrix_list", "compute_det_inv_matrix_alpha",
"Not yet implemented"); "Not yet implemented");
} }
if (rc != QMCKL_SUCCESS) { if (rc != QMCKL_SUCCESS) {
return rc; return rc;
} }
ctx->det.det_inv_matrix_list_date = ctx->date; ctx->det.det_inv_matrix_alpha_date = ctx->date;
}
return QMCKL_SUCCESS;
}
qmckl_exit_code qmckl_provide_det_inv_matrix_beta(qmckl_context context) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL);
if(!(ctx->nucleus.provided)) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
"qmckl_electron",
NULL);
}
if(!(ctx->electron.provided)) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
"qmckl_electron",
NULL);
}
if (!ctx->ao_basis.provided) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
"qmckl_ao_basis",
NULL);
}
if (!ctx->mo_basis.provided) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
"qmckl_mo_basis",
NULL);
}
if (!ctx->det.provided) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
"qmckl_mo_basis",
NULL);
}
/* Compute if necessary */
if (ctx->electron.coord_new_date > ctx->det.det_inv_matrix_beta_date) {
/* Allocate array */
if (ctx->det.det_inv_matrix_beta == NULL) {
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
mem_info.size = ctx->det.walk_num * ctx->det.det_num *
ctx->electron.down_num * ctx->electron.down_num * sizeof(double);
double* det_inv_matrix_beta = (double*) qmckl_malloc(context, mem_info);
if (det_inv_matrix_beta == NULL) {
return qmckl_failwith( context,
QMCKL_ALLOCATION_FAILED,
"qmckl_det_inv_matrix_beta",
NULL);
}
ctx->det.det_inv_matrix_beta = det_inv_matrix_beta;
}
qmckl_exit_code rc;
if (ctx->det.type == 'G') {
rc = qmckl_compute_det_inv_matrix_beta(context,
ctx->det.walk_num,
ctx->electron.down_num,
ctx->det.mo_index_list,
ctx->mo_basis.mo_num,
ctx->mo_basis.mo_vgl,
ctx->det.det_inv_matrix_beta);
} else {
return qmckl_failwith( context,
QMCKL_FAILURE,
"compute_det_inv_matrix_beta",
"Not yet implemented");
}
if (rc != QMCKL_SUCCESS) {
return rc;
}
ctx->det.det_inv_matrix_beta_date = ctx->date;
} }
return QMCKL_SUCCESS; return QMCKL_SUCCESS;
} }
#+end_src #+end_src
*** Compute *** Compute alpha
:PROPERTIES: :PROPERTIES:
:Name: qmckl_compute_det_inv_matrix :Name: qmckl_compute_det_inv_matrix_alpha
:CRetType: qmckl_exit_code :CRetType: qmckl_exit_code
:FRetType: qmckl_exit_code :FRetType: qmckl_exit_code
:END: :END:
#+NAME: qmckl_det_inv_matrix_args #+NAME: qmckl_det_inv_matrix_alpha_args
| ~qmckl_context~ | ~context~ | in | Global state | | ~qmckl_context~ | ~context~ | in | Global state |
| ~int64_t~ | ~walk_num~ | in | Number of walkers | | ~int64_t~ | ~walk_num~ | in | Number of walkers |
| ~int64_t~ | ~fermi_num~ | in | Number of electrons | | ~int64_t~ | ~fermi_num~ | in | Number of electrons |
| ~int64_t~ | ~mo_index_list[fermi_num]~ | in | Number of electrons | | ~int64_t~ | ~mo_index_list[fermi_num]~ | in | Number of electrons |
| ~int64_t~ | ~mo_num~ | in | Number of MOs | | ~int64_t~ | ~mo_num~ | in | Number of MOs |
| ~double~ | ~mo_vgl[5][walk_num][fermi_num][mo_num]~ | in | Value, gradients and Laplacian of the MOs | | ~double~ | ~mo_vgl[5][walk_num][fermi_num][mo_num]~ | in | Value, gradients and Laplacian of the MOs |
| ~double~ | ~det_inv_matrix_list[5][walk_num][fermi_num][fermi_num]~ | out | Value, gradients and Laplacian of the Det | | ~double~ | ~det_inv_matrix_alpha[5][walk_num][fermi_num][fermi_num]~ | out | Value, gradients and Laplacian of the Det |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes #+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_det_inv_matrix_f(context, & integer function qmckl_compute_det_inv_matrix_alpha_f(context, &
walk_num, fermi_num, mo_index_list, mo_num, mo_vgl, det_inv_matrix_list) & walk_num, fermi_num, mo_index_list, mo_num, mo_vgl, det_inv_matrix_alpha) &
result(info) result(info)
use qmckl use qmckl
implicit none implicit none
@ -852,7 +1207,7 @@ integer function qmckl_compute_det_inv_matrix_f(context, &
integer*8, intent(in) :: mo_num integer*8, intent(in) :: mo_num
integer*8, intent(in) :: mo_index_list(fermi_num) integer*8, intent(in) :: mo_index_list(fermi_num)
double precision, intent(in) :: mo_vgl(mo_num, fermi_num, walk_num, 5) double precision, intent(in) :: mo_vgl(mo_num, fermi_num, walk_num, 5)
double precision, intent(inout) :: det_inv_matrix_list(fermi_num, fermi_num, walk_num, 5) double precision, intent(inout) :: det_inv_matrix_alpha(fermi_num, fermi_num, walk_num, 5)
integer*8 :: iwalk, ielec, mo_id, imo integer*8 :: iwalk, ielec, mo_id, imo
info = QMCKL_SUCCESS info = QMCKL_SUCCESS
@ -877,34 +1232,34 @@ integer function qmckl_compute_det_inv_matrix_f(context, &
do imo = 1, fermi_num do imo = 1, fermi_num
mo_id = mo_index_list(imo) mo_id = mo_index_list(imo)
! Value ! Value
det_inv_matrix_list(imo, ielec, iwalk, 1) = mo_vgl(mo_id, ielec, iwalk, 1) det_inv_matrix_alpha(imo, ielec, iwalk, 1) = mo_vgl(mo_id, ielec, iwalk, 1)
end do end do
end do end do
end do end do
end function qmckl_compute_det_inv_matrix_f end function qmckl_compute_det_inv_matrix_alpha_f
#+end_src #+end_src
#+CALL: generate_c_header(table=qmckl_det_inv_matrix_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_inv_matrix")) #+CALL: generate_c_header(table=qmckl_det_inv_matrix_alpha_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_inv_matrix_alpha"))
#+RESULTS: #+RESULTS:
#+begin_src c :tangle (eval h_func) :comments org #+begin_src c :tangle (eval h_func) :comments org
qmckl_exit_code qmckl_compute_det_inv_matrix ( qmckl_exit_code qmckl_compute_det_inv_matrix_alpha (
const qmckl_context context, const qmckl_context context,
const int64_t walk_num, const int64_t walk_num,
const int64_t fermi_num, const int64_t fermi_num,
const int64_t* mo_index_list, const int64_t* mo_index_list,
const int64_t mo_num, const int64_t mo_num,
const double* mo_vgl, const double* mo_vgl,
double* const det_inv_matrix_list ); double* const det_inv_matrix_alpha );
#+end_src #+end_src
#+CALL: generate_c_interface(table=qmckl_det_inv_matrix_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_inv_matrix")) #+CALL: generate_c_interface(table=qmckl_det_inv_matrix_alpha_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_inv_matrix_alpha"))
#+RESULTS: #+RESULTS:
#+begin_src f90 :tangle (eval f) :comments org :exports none #+begin_src f90 :tangle (eval f) :comments org :exports none
integer(c_int32_t) function qmckl_compute_det_inv_matrix & integer(c_int32_t) function qmckl_compute_det_inv_matrix_alpha &
(context, walk_num, fermi_num, mo_index_list, mo_num, mo_vgl, det_inv_matrix_list) & (context, walk_num, fermi_num, mo_index_list, mo_num, mo_vgl, det_inv_matrix_alpha) &
bind(C) result(info) bind(C) result(info)
use, intrinsic :: iso_c_binding use, intrinsic :: iso_c_binding
@ -916,13 +1271,114 @@ end function qmckl_compute_det_inv_matrix_f
integer (c_int64_t) , intent(in) :: mo_index_list(fermi_num) integer (c_int64_t) , intent(in) :: mo_index_list(fermi_num)
integer (c_int64_t) , intent(in) , value :: mo_num integer (c_int64_t) , intent(in) , value :: mo_num
real (c_double ) , intent(in) :: mo_vgl(mo_num,fermi_num,walk_num,5) real (c_double ) , intent(in) :: mo_vgl(mo_num,fermi_num,walk_num,5)
real (c_double ) , intent(out) :: det_inv_matrix_list(fermi_num,fermi_num,walk_num,5) real (c_double ) , intent(out) :: det_inv_matrix_alpha(fermi_num,fermi_num,walk_num,5)
integer(c_int32_t), external :: qmckl_compute_det_inv_matrix_f integer(c_int32_t), external :: qmckl_compute_det_inv_matrix_alpha_f
info = qmckl_compute_det_inv_matrix_f & info = qmckl_compute_det_inv_matrix_alpha_f &
(context, walk_num, fermi_num, mo_index_list, mo_num, mo_vgl, det_inv_matrix_list) (context, walk_num, fermi_num, mo_index_list, mo_num, mo_vgl, det_inv_matrix_alpha)
end function qmckl_compute_det_inv_matrix end function qmckl_compute_det_inv_matrix_alpha
#+end_src
*** Compute beta
:PROPERTIES:
:Name: qmckl_compute_det_inv_matrix_beta
:CRetType: qmckl_exit_code
:FRetType: qmckl_exit_code
:END:
#+NAME: qmckl_det_inv_matrix_beta_args
| ~qmckl_context~ | ~context~ | in | Global state |
| ~int64_t~ | ~walk_num~ | in | Number of walkers |
| ~int64_t~ | ~fermi_num~ | in | Number of electrons |
| ~int64_t~ | ~mo_index_list[fermi_num]~ | in | Number of electrons |
| ~int64_t~ | ~mo_num~ | in | Number of MOs |
| ~double~ | ~mo_vgl[5][walk_num][fermi_num][mo_num]~ | in | Value, gradients and Laplacian of the MOs |
| ~double~ | ~det_inv_matrix_beta[5][walk_num][fermi_num][fermi_num]~ | out | Value, gradients and Laplacian of the Det |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_det_inv_matrix_beta_f(context, &
walk_num, fermi_num, mo_index_list, mo_num, mo_vgl, det_inv_matrix_beta) &
result(info)
use qmckl
implicit none
integer(qmckl_context) , intent(in) :: context
integer*8, intent(in) :: walk_num
integer*8, intent(in) :: fermi_num
integer*8, intent(in) :: mo_num
integer*8, intent(in) :: mo_index_list(fermi_num)
double precision, intent(in) :: mo_vgl(mo_num, fermi_num, walk_num, 5)
double precision, intent(inout) :: det_inv_matrix_beta(fermi_num, fermi_num, walk_num, 5)
integer*8 :: iwalk, ielec, mo_id, imo
info = QMCKL_SUCCESS
if (context == QMCKL_NULL_CONTEXT) then
info = QMCKL_INVALID_CONTEXT
return
endif
if (walk_num <= 0) then
info = QMCKL_INVALID_ARG_2
return
endif
if (fermi_num <= 0) then
info = QMCKL_INVALID_ARG_3
return
endif
do iwalk = 1, walk_num
do ielec = 1, fermi_num
do imo = 1, fermi_num
mo_id = mo_index_list(imo)
! Value
det_inv_matrix_beta(imo, ielec, iwalk, 1) = mo_vgl(mo_id, ielec, iwalk, 1)
end do
end do
end do
end function qmckl_compute_det_inv_matrix_beta_f
#+end_src
#+CALL: generate_c_header(table=qmckl_det_inv_matrix_beta_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_inv_matrix_beta"))
#+RESULTS:
#+begin_src c :tangle (eval h_func) :comments org
qmckl_exit_code qmckl_compute_det_inv_matrix_beta (
const qmckl_context context,
const int64_t walk_num,
const int64_t fermi_num,
const int64_t* mo_index_list,
const int64_t mo_num,
const double* mo_vgl,
double* const det_inv_matrix_beta );
#+end_src
#+CALL: generate_c_interface(table=qmckl_det_inv_matrix_beta_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_inv_matrix_beta"))
#+RESULTS:
#+begin_src f90 :tangle (eval f) :comments org :exports none
integer(c_int32_t) function qmckl_compute_det_inv_matrix_beta &
(context, walk_num, fermi_num, mo_index_list, mo_num, mo_vgl, det_inv_matrix_beta) &
bind(C) result(info)
use, intrinsic :: iso_c_binding
implicit none
integer (c_int64_t) , intent(in) , value :: context
integer (c_int64_t) , intent(in) , value :: walk_num
integer (c_int64_t) , intent(in) , value :: fermi_num
integer (c_int64_t) , intent(in) :: mo_index_list(fermi_num)
integer (c_int64_t) , intent(in) , value :: mo_num
real (c_double ) , intent(in) :: mo_vgl(mo_num,fermi_num,walk_num,5)
real (c_double ) , intent(out) :: det_inv_matrix_beta(fermi_num,fermi_num,walk_num,5)
integer(c_int32_t), external :: qmckl_compute_det_inv_matrix_beta_f
info = qmckl_compute_det_inv_matrix_beta_f &
(context, walk_num, fermi_num, mo_index_list, mo_num, mo_vgl, det_inv_matrix_beta)
end function qmckl_compute_det_inv_matrix_beta
#+end_src #+end_src
*** Test *** Test