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Added alpha and beta matrices for all quantities. #41

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v1j4y 2021-10-07 00:27:01 +02:00
parent 13c9c9f358
commit 2735b31c12
1 changed files with 334 additions and 199 deletions
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org/qmckl_determinant.org
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@ -92,42 +92,45 @@ int main() {
#include "qmckl_mo_private_func.h" #include "qmckl_mo_private_func.h"
#include "qmckl_determinant_private_type.h" #include "qmckl_determinant_private_type.h"
#include "qmckl_determinant_private_func.h" #include "qmckl_determinant_private_func.h"
#include "qmckl_blas_func.h"
#+end_src #+end_src
* Context * Context
The following arrays are stored in the context: The following arrays are stored in the context:
|-----------------+-------------------------------+------------------------------------| |------------------+------------------------------------------------+------------------------------------|
| ~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_alpha~ | ~int64_t~ | Number of determinants per walker |
| ~det_num_beta~ | ~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_alpha~ | ~mo_index[det_num_alpha][walk_num][alpha_num]~ | Index of MOs for each walker |
| ~mo_index_beta~ | ~mo_index[det_num_beta][walk_num][beta_num]~ | Index of MOs for each walker |
Computed data: Computed data:
|-----------------------------+------------------------------------------------+-------------------------------------------------------------------------------------------| |-----------------------------+------------------------------------------------------+-------------------------------------------------------------------------------------------|
| ~up_num~ | ~int64_t~ | Number of number of α electrons | | ~up_num~ | ~int64_t~ | Number of number of α electrons |
| ~donwn_num~ | ~int64_t~ | Number of number of β electrons | | ~donwn_num~ | ~int64_t~ | Number of number of β electrons |
| ~det_value_alpha~ | ~[walk_num][det_num]~ | The α slater matrix for each determinant of each walker. | | ~det_value_alpha~ | ~[det_num_alpha][walk_num]~ | The α 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_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_value_beta~ | ~[det_num_beta][walk_num]~ | The β slater matrix for each determinant of each walker. |
| ~det_value_beta_date~ | ~int64_t~ | Date of The β slater matrix for each determinant of each walker. | | ~det_value_beta_date~ | ~int64_t~ | Date of The β slater matrix for each determinant of each walker. |
| ~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_adj_matrix_alpha~ | ~[det_num_alpha][walk_num][alpha_num][alpha_num]~ | Adjoint of the α 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_adj_matrix_alpha_date~ | ~int64_t~ | Date of the Adjoint of the α 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~ | ~[det_num_beta][walk_num][beta_num][beta_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_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~ | ~[5][det_num_alpha][walk_num][alpha_num][alpha_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_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~ | ~[5][det_num_beta][walk_num][beta_num][beta_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_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~ | ~[det_num_alpha][walk_num][alpha_num][alpha_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_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~ | ~[det_num_beta][walk_num][beta_num][beta_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. | | ~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
@ -135,11 +138,13 @@ int main() {
typedef struct qmckl_determinant_struct { 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_alpha;
int64_t det_num_beta ;
int64_t up_num; int64_t up_num;
int64_t down_num; int64_t down_num;
int64_t fermi_num; int64_t fermi_num;
int64_t* mo_index_list; int64_t* mo_index_alpha;
int64_t* mo_index_beta;
double * det_value_alpha; double * det_value_alpha;
double * det_value_beta; double * det_value_beta;
@ -175,9 +180,11 @@ typedef struct qmckl_determinant_struct {
#+begin_src c :comments org :tangle (eval h_private_func) :exports none #+begin_src c :comments org :tangle (eval h_private_func) :exports none
char qmckl_get_determinant_type (const qmckl_context context); 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_walk_num (const qmckl_context context);
int64_t qmckl_get_determinant_det_num (const qmckl_context context); int64_t qmckl_get_determinant_det_num_alpha (const qmckl_context context);
int64_t qmckl_get_determinant_det_num_beta (const qmckl_context context);
int64_t qmckl_get_determinant_fermi_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); int64_t* qmckl_get_determinant_mo_index_alpha (const qmckl_context context);
int64_t* qmckl_get_determinant_mo_index_beta (const qmckl_context context);
#+end_src #+end_src
When all the data for the slater determinants have been provided, the following When all the data for the slater determinants have been provided, the following
@ -233,7 +240,7 @@ int64_t qmckl_get_determinant_walk_num (const qmckl_context context) {
return ctx->det.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_alpha (const qmckl_context context) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return (int64_t) 0; return (int64_t) 0;
} }
@ -247,11 +254,11 @@ int64_t qmckl_get_determinant_det_num (const qmckl_context context) {
return (int64_t) 0; return (int64_t) 0;
} }
assert (ctx->det.det_num > (int64_t) 0); assert (ctx->det.det_num_alpha > (int64_t) 0);
return ctx->det.det_num; return ctx->det.det_num_alpha;
} }
int64_t qmckl_get_determinant_fermi_num (const qmckl_context context) { int64_t qmckl_get_determinant_det_num_beta (const qmckl_context context) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return (int64_t) 0; return (int64_t) 0;
} }
@ -265,11 +272,11 @@ int64_t qmckl_get_determinant_fermi_num (const qmckl_context context) {
return (int64_t) 0; return (int64_t) 0;
} }
assert (ctx->det.fermi_num > (int64_t) 0); assert (ctx->det.det_num_beta > (int64_t) 0);
return ctx->det.fermi_num; return ctx->det.det_num_beta;
} }
int64_t* qmckl_get_determinant_mo_index_list (const qmckl_context context) { int64_t qmckl_get_determinant_fermi_num (const qmckl_context context) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return (int64_t) 0; return (int64_t) 0;
} }
@ -283,8 +290,44 @@ int64_t* qmckl_get_determinant_mo_index_list (const qmckl_context context) {
return (int64_t) 0; return (int64_t) 0;
} }
assert (ctx->det.mo_index_list != NULL); assert (ctx->det.fermi_num > (int64_t) 0);
return ctx->det.mo_index_list; return ctx->det.fermi_num;
}
int64_t* qmckl_get_determinant_mo_index_alpha (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 << 5;
if ( (ctx->det.uninitialized & mask) != 0) {
return (int64_t) 0;
}
assert (ctx->det.mo_index_alpha != NULL);
return ctx->det.mo_index_alpha;
}
int64_t* qmckl_get_determinant_mo_index_beta (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 << 6;
if ( (ctx->det.uninitialized & mask) != 0) {
return (int64_t) 0;
}
assert (ctx->det.mo_index_beta != NULL);
return ctx->det.mo_index_beta;
} }
#+end_src #+end_src
@ -297,9 +340,11 @@ int64_t* qmckl_get_determinant_mo_index_list (const qmckl_context context) {
#+begin_src c :comments org :tangle (eval h_func) #+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_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_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_det_num_alpha (const qmckl_context context, const int64_t det_num_alpha);
qmckl_exit_code qmckl_set_determinant_det_num_beta (const qmckl_context context, const int64_t det_num_beta);
qmckl_exit_code qmckl_set_determinant_fermi_num (const qmckl_context context, const int64_t fermi_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); qmckl_exit_code qmckl_set_determinant_mo_index_alpha (const qmckl_context context, const int64_t* mo_index_alpha);
qmckl_exit_code qmckl_set_determinant_mo_index_beta (const qmckl_context context, const int64_t* mo_index_beta);
#+end_src #+end_src
#+NAME:pre2 #+NAME:pre2
@ -356,18 +401,34 @@ qmckl_exit_code qmckl_set_determinant_walk_num(qmckl_context context, const int6
<<post2>> <<post2>>
} }
qmckl_exit_code qmckl_set_determinant_det_num(qmckl_context context, const int64_t det_num) { qmckl_exit_code qmckl_set_determinant_det_num_alpha(qmckl_context context, const int64_t det_num_alpha) {
<<pre2>> <<pre2>>
if (det_num <= 0) { if (det_num_alpha <= 0) {
return qmckl_failwith( context, return qmckl_failwith( context,
QMCKL_INVALID_ARG_2, QMCKL_INVALID_ARG_2,
"qmckl_set_determinant_det_num", "qmckl_set_determinant_det_num_alpha",
"det_num <= 0"); "det_num_alpha <= 0");
} }
int32_t mask = 1 << 2; int32_t mask = 1 << 2;
ctx->det.det_num = det_num; ctx->det.det_num_alpha = det_num_alpha;
<<post2>>
}
qmckl_exit_code qmckl_set_determinant_det_num_beta(qmckl_context context, const int64_t det_num_beta) {
<<pre2>>
if (det_num_beta <= 0) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_2,
"qmckl_set_determinant_det_num_beta",
"det_num_beta <= 0");
}
int32_t mask = 1 << 3;
ctx->det.det_num_beta = det_num_beta;
<<post2>> <<post2>>
} }
@ -382,39 +443,70 @@ qmckl_exit_code qmckl_set_determinant_fermi_num(qmckl_context context, const int
"fermi_num <= 0"); "fermi_num <= 0");
} }
int32_t mask = 1 << 3; int32_t mask = 1 << 4;
ctx->det.fermi_num = fermi_num; ctx->det.fermi_num = fermi_num;
<<post2>> <<post2>>
} }
qmckl_exit_code qmckl_set_determinant_mo_index_list(qmckl_context context, const int64_t* mo_index_list) { qmckl_exit_code qmckl_set_determinant_mo_index_alpha(qmckl_context context, const int64_t* mo_index_alpha) {
<<pre2>> <<pre2>>
int32_t mask = 1 << 4; int32_t mask = 1 << 5;
if (ctx->det.mo_index_list != NULL) { if (ctx->det.mo_index_alpha != NULL) {
qmckl_exit_code rc = qmckl_free(context, ctx->det.mo_index_list); qmckl_exit_code rc = qmckl_free(context, ctx->det.mo_index_alpha);
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_alpha",
NULL); 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 * sizeof(int64_t); mem_info.size = ctx->det.walk_num * ctx->det.det_num_alpha * 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,
QMCKL_ALLOCATION_FAILED, QMCKL_ALLOCATION_FAILED,
"qmckl_set_determinant_mo_index_list", "qmckl_set_determinant_mo_index_alpha",
NULL); NULL);
} }
memcpy(new_array, mo_index_list, mem_info.size); memcpy(new_array, mo_index_alpha, mem_info.size);
ctx->det.mo_index_list = new_array; ctx->det.mo_index_alpha = new_array;
<<post2>>
}
qmckl_exit_code qmckl_set_determinant_mo_index_beta(qmckl_context context, const int64_t* mo_index_beta) {
<<pre2>>
int32_t mask = 1 << 6;
if (ctx->det.mo_index_beta != NULL) {
qmckl_exit_code rc = qmckl_free(context, ctx->det.mo_index_beta);
if (rc != QMCKL_SUCCESS) {
return qmckl_failwith( context, rc,
"qmckl_set_determinant_mo_index_beta",
NULL);
}
}
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
mem_info.size = ctx->det.walk_num * ctx->det.det_num_beta * 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_beta",
NULL);
}
memcpy(new_array, mo_index_beta, mem_info.size);
ctx->det.mo_index_beta = new_array;
<<post2>> <<post2>>
} }
@ -471,7 +563,7 @@ qmckl_exit_code qmckl_get_det_vgl_alpha(qmckl_context context, double * const de
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->electron.up_num * ctx->electron.up_num; size_t sze = ctx->det.det_num_alpha * ctx->det.walk_num * ctx->electron.up_num * ctx->electron.up_num;
memcpy(det_vgl_alpha, ctx->det.det_vgl_alpha, sze * sizeof(double)); memcpy(det_vgl_alpha, ctx->det.det_vgl_alpha, sze * sizeof(double));
return QMCKL_SUCCESS; return QMCKL_SUCCESS;
@ -497,7 +589,7 @@ qmckl_exit_code qmckl_get_det_vgl_beta(qmckl_context context, double * const det
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->electron.down_num * ctx->electron.down_num; size_t sze = ctx->det.det_num_beta * ctx->det.walk_num * ctx->electron.down_num * ctx->electron.down_num;
memcpy(det_vgl_beta, ctx->det.det_vgl_beta, sze * sizeof(double)); memcpy(det_vgl_beta, ctx->det.det_vgl_beta, sze * sizeof(double));
return QMCKL_SUCCESS; return QMCKL_SUCCESS;
@ -564,7 +656,7 @@ qmckl_exit_code qmckl_provide_det_vgl_alpha(qmckl_context context) {
if (ctx->det.det_vgl_alpha == 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_alpha * sizeof(double);
double* det_vgl_alpha = (double*) qmckl_malloc(context, mem_info); double* det_vgl_alpha = (double*) qmckl_malloc(context, mem_info);
if (det_vgl_alpha == NULL) { if (det_vgl_alpha == NULL) {
@ -579,9 +671,10 @@ qmckl_exit_code qmckl_provide_det_vgl_alpha(qmckl_context context) {
qmckl_exit_code rc; qmckl_exit_code rc;
if (ctx->det.type == 'G') { if (ctx->det.type == 'G') {
rc = qmckl_compute_det_vgl_alpha(context, rc = qmckl_compute_det_vgl_alpha(context,
ctx->det.det_num_alpha,
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_alpha,
ctx->mo_basis.mo_num, ctx->mo_basis.mo_num,
ctx->mo_basis.mo_vgl, ctx->mo_basis.mo_vgl,
ctx->det.det_vgl_alpha); ctx->det.det_vgl_alpha);
@ -652,7 +745,7 @@ qmckl_exit_code qmckl_provide_det_vgl_beta(qmckl_context context) {
if (ctx->det.det_vgl_beta == NULL) { if (ctx->det.det_vgl_beta == 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_beta * sizeof(double);
double* det_vgl_beta = (double*) qmckl_malloc(context, mem_info); double* det_vgl_beta = (double*) qmckl_malloc(context, mem_info);
if (det_vgl_beta == NULL) { if (det_vgl_beta == NULL) {
@ -667,9 +760,10 @@ qmckl_exit_code qmckl_provide_det_vgl_beta(qmckl_context context) {
qmckl_exit_code rc; qmckl_exit_code rc;
if (ctx->det.type == 'G') { if (ctx->det.type == 'G') {
rc = qmckl_compute_det_vgl_beta(context, rc = qmckl_compute_det_vgl_beta(context,
ctx->det.det_num_beta,
ctx->det.walk_num, ctx->det.walk_num,
ctx->det.fermi_num, ctx->electron.down_num,
ctx->det.mo_index_list, ctx->det.mo_index_beta,
ctx->mo_basis.mo_num, ctx->mo_basis.mo_num,
ctx->mo_basis.mo_vgl, ctx->mo_basis.mo_vgl,
ctx->det.det_vgl_beta); ctx->det.det_vgl_beta);
@ -698,27 +792,29 @@ qmckl_exit_code qmckl_provide_det_vgl_beta(qmckl_context context) {
#+NAME: qmckl_compute_det_vgl_alpha_args #+NAME: qmckl_compute_det_vgl_alpha_args
| ~qmckl_context~ | ~context~ | in | Global state | | ~qmckl_context~ | ~context~ | in | Global state |
| ~int64_t~ | ~det_num_alpha_alpha~ | in | Number of determinants |
| ~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~ | ~alpha_num~ | in | Number of electrons |
| ~int64_t~ | ~mo_index_list[fermi_num]~ | in | Number of electrons | | ~int64_t~ | ~mo_index_alpha[det_num_alpha_alpha][walk_num][alpha_num]~ | in | MO indices for 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][alpha_num][mo_num]~ | in | Value, gradients and Laplacian of the MOs |
| ~double~ | ~det_vgl_alpha[5][walk_num][fermi_num][fermi_num]~ | out | Value, gradients and Laplacian of the Det | | ~double~ | ~det_vgl_alpha[det_num_alpha_alpha][walk_num][5][alpha_num][alpha_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_alpha_f(context, & integer function qmckl_compute_det_vgl_alpha_f(context, &
walk_num, fermi_num, mo_index_list, mo_num, mo_vgl, det_vgl_alpha) & det_num_alpha, walk_num, alpha_num, mo_index_alpha, mo_num, mo_vgl, det_vgl_alpha) &
result(info) result(info)
use qmckl use qmckl
implicit none implicit none
integer(qmckl_context) , intent(in) :: context integer(qmckl_context) , intent(in) :: context
integer*8, intent(in) :: det_num_alpha
integer*8, intent(in) :: walk_num integer*8, intent(in) :: walk_num
integer*8, intent(in) :: fermi_num integer*8, intent(in) :: alpha_num
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_alpha(alpha_num, walk_num, det_num_alpha)
double precision, intent(in) :: mo_vgl(mo_num, fermi_num, walk_num, 5) double precision, intent(in) :: mo_vgl(mo_num, alpha_num, walk_num, 5)
double precision, intent(inout) :: det_vgl_alpha(fermi_num, fermi_num, walk_num, 5) double precision, intent(inout) :: det_vgl_alpha(alpha_num, alpha_num, 5, walk_num, det_num_alpha)
integer*8 :: iwalk, ielec, mo_id, imo integer*8 :: idet, iwalk, ielec, mo_id, imo
info = QMCKL_SUCCESS info = QMCKL_SUCCESS
@ -732,29 +828,31 @@ integer function qmckl_compute_det_vgl_alpha_f(context, &
return return
endif endif
if (fermi_num <= 0) then if (alpha_num <= 0) then
info = QMCKL_INVALID_ARG_3 info = QMCKL_INVALID_ARG_3
return return
endif endif
do idet = 1, det_num_alpha
do iwalk = 1, walk_num do iwalk = 1, walk_num
do ielec = 1, fermi_num do ielec = 1, alpha_num
do imo = 1, fermi_num do imo = 1, alpha_num
mo_id = mo_index_list(imo) mo_id = mo_index_alpha(imo,iwalk,idet)
! Value ! Value
det_vgl_alpha(imo, ielec, iwalk, 1) = mo_vgl(mo_id, ielec, iwalk, 1) det_vgl_alpha(imo, ielec, 1, iwalk, idet) = mo_vgl(mo_id, ielec, iwalk, 1)
! Grad_x ! Grad_x
det_vgl_alpha(imo, ielec, iwalk, 1) = mo_vgl(mo_id, ielec, iwalk, 2) det_vgl_alpha(imo, ielec, 2, iwalk, idet) = mo_vgl(mo_id, ielec, iwalk, 2)
! Grad_y ! Grad_y
det_vgl_alpha(imo, ielec, iwalk, 1) = mo_vgl(mo_id, ielec, iwalk, 3) det_vgl_alpha(imo, ielec, 3, iwalk, idet) = mo_vgl(mo_id, ielec, iwalk, 3)
! Grad_z ! Grad_z
det_vgl_alpha(imo, ielec, iwalk, 1) = mo_vgl(mo_id, ielec, iwalk, 4) det_vgl_alpha(imo, ielec, 4, iwalk, idet) = mo_vgl(mo_id, ielec, iwalk, 4)
! Lap ! Lap
det_vgl_alpha(imo, ielec, iwalk, 1) = mo_vgl(mo_id, ielec, iwalk, 5) det_vgl_alpha(imo, ielec, 5, iwalk, idet) = mo_vgl(mo_id, ielec, iwalk, 5)
end do
end do end do
end do end do
end do end do
@ -768,9 +866,10 @@ end function qmckl_compute_det_vgl_alpha_f
#+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_alpha ( qmckl_exit_code qmckl_compute_det_vgl_alpha (
const qmckl_context context, const qmckl_context context,
const int64_t det_num_alpha,
const int64_t walk_num, const int64_t walk_num,
const int64_t fermi_num, const int64_t alpha_num,
const int64_t* mo_index_list, const int64_t* mo_index_alpha,
const int64_t mo_num, const int64_t mo_num,
const double* mo_vgl, const double* mo_vgl,
double* const det_vgl_alpha ); double* const det_vgl_alpha );
@ -781,23 +880,24 @@ end function qmckl_compute_det_vgl_alpha_f
#+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_alpha & integer(c_int32_t) function qmckl_compute_det_vgl_alpha &
(context, walk_num, fermi_num, mo_index_list, mo_num, mo_vgl, det_vgl_alpha) & (context, det_num_alpha, walk_num, alpha_num, mo_index_alpha, 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
implicit none implicit none
integer (c_int64_t) , intent(in) , value :: context integer (c_int64_t) , intent(in) , value :: context
integer (c_int64_t) , intent(in) , value :: det_num_alpha
integer (c_int64_t) , intent(in) , value :: walk_num integer (c_int64_t) , intent(in) , value :: walk_num
integer (c_int64_t) , intent(in) , value :: fermi_num integer (c_int64_t) , intent(in) , value :: alpha_num
integer (c_int64_t) , intent(in) :: mo_index_list(fermi_num) integer (c_int64_t) , intent(in) :: mo_index_alpha(alpha_num,walk_num,det_num_alpha)
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,alpha_num,walk_num,5)
real (c_double ) , intent(out) :: det_vgl_alpha(fermi_num,fermi_num,walk_num,5) real (c_double ) , intent(out) :: det_vgl_alpha(alpha_num,alpha_num,5,walk_num,det_num_alpha)
integer(c_int32_t), external :: qmckl_compute_det_vgl_alpha_f integer(c_int32_t), external :: qmckl_compute_det_vgl_alpha_f
info = qmckl_compute_det_vgl_alpha_f & info = qmckl_compute_det_vgl_alpha_f &
(context, walk_num, fermi_num, mo_index_list, mo_num, mo_vgl, det_vgl_alpha) (context, det_num_alpha, walk_num, alpha_num, mo_index_alpha, mo_num, mo_vgl, det_vgl_alpha)
end function qmckl_compute_det_vgl_alpha end function qmckl_compute_det_vgl_alpha
#+end_src #+end_src
@ -811,27 +911,29 @@ end function qmckl_compute_det_vgl_alpha_f
#+NAME: qmckl_compute_det_vgl_beta_args #+NAME: qmckl_compute_det_vgl_beta_args
| ~qmckl_context~ | ~context~ | in | Global state | | ~qmckl_context~ | ~context~ | in | Global state |
| ~int64_t~ | ~det_num_beta~ | in | Number of determinants |
| ~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~ | ~beta_num~ | in | Number of electrons |
| ~int64_t~ | ~mo_index_list[fermi_num]~ | in | Number of electrons | | ~int64_t~ | ~mo_index_beta[det_num_beta][walk_num][beta_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][beta_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 | | ~double~ | ~det_vgl_beta[det_num_beta][walk_num][5][beta_num][beta_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_beta_f(context, & integer function qmckl_compute_det_vgl_beta_f(context, &
walk_num, fermi_num, mo_index_list, mo_num, mo_vgl, det_vgl_beta) & det_num_beta, walk_num, beta_num, mo_index_beta, mo_num, mo_vgl, det_vgl_beta) &
result(info) result(info)
use qmckl use qmckl
implicit none implicit none
integer(qmckl_context) , intent(in) :: context integer(qmckl_context) , intent(in) :: context
integer*8, intent(in) :: det_num_beta
integer*8, intent(in) :: walk_num integer*8, intent(in) :: walk_num
integer*8, intent(in) :: fermi_num integer*8, intent(in) :: beta_num
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_beta(beta_num,walk_num,det_num_beta)
double precision, intent(in) :: mo_vgl(mo_num, fermi_num, walk_num, 5) double precision, intent(in) :: mo_vgl(mo_num, beta_num, walk_num, 5)
double precision, intent(inout) :: det_vgl_beta(fermi_num, fermi_num, walk_num, 5) double precision, intent(inout) :: det_vgl_beta(beta_num, beta_num, 5, walk_num, det_num_beta)
integer*8 :: iwalk, ielec, mo_id, imo integer*8 :: idet, iwalk, ielec, mo_id, imo
info = QMCKL_SUCCESS info = QMCKL_SUCCESS
@ -845,29 +947,31 @@ integer function qmckl_compute_det_vgl_beta_f(context, &
return return
endif endif
if (fermi_num <= 0) then if (beta_num <= 0) then
info = QMCKL_INVALID_ARG_3 info = QMCKL_INVALID_ARG_3
return return
endif endif
do idet = 1, det_num_beta
do iwalk = 1, walk_num do iwalk = 1, walk_num
do ielec = 1, fermi_num do ielec = 1, beta_num
do imo = 1, fermi_num do imo = 1, beta_num
mo_id = mo_index_list(imo) mo_id = mo_index_beta(imo, iwalk, idet)
! Value ! Value
det_vgl_beta(imo, ielec, iwalk, 1) = mo_vgl(mo_id, ielec, iwalk, 1) det_vgl_beta(imo, ielec, 1, iwalk, idet) = mo_vgl(mo_id, ielec, iwalk, 1)
! Grad_x ! Grad_x
det_vgl_beta(imo, ielec, iwalk, 1) = mo_vgl(mo_id, ielec, iwalk, 2) det_vgl_beta(imo, ielec, 2, iwalk, idet) = mo_vgl(mo_id, ielec, iwalk, 2)
! Grad_y ! Grad_y
det_vgl_beta(imo, ielec, iwalk, 1) = mo_vgl(mo_id, ielec, iwalk, 3) det_vgl_beta(imo, ielec, 3, iwalk, idet) = mo_vgl(mo_id, ielec, iwalk, 3)
! Grad_z ! Grad_z
det_vgl_beta(imo, ielec, iwalk, 1) = mo_vgl(mo_id, ielec, iwalk, 4) det_vgl_beta(imo, ielec, 4, iwalk, idet) = mo_vgl(mo_id, ielec, iwalk, 4)
! Lap ! Lap
det_vgl_beta(imo, ielec, iwalk, 1) = mo_vgl(mo_id, ielec, iwalk, 5) det_vgl_beta(imo, ielec, 5, iwalk, idet) = mo_vgl(mo_id, ielec, iwalk, 5)
end do
end do end do
end do end do
end do end do
@ -881,9 +985,10 @@ end function qmckl_compute_det_vgl_beta_f
#+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_beta ( qmckl_exit_code qmckl_compute_det_vgl_beta (
const qmckl_context context, const qmckl_context context,
const int64_t det_num_beta,
const int64_t walk_num, const int64_t walk_num,
const int64_t fermi_num, const int64_t beta_num,
const int64_t* mo_index_list, const int64_t* mo_index_beta,
const int64_t mo_num, const int64_t mo_num,
const double* mo_vgl, const double* mo_vgl,
double* const det_vgl_beta ); double* const det_vgl_beta );
@ -894,28 +999,28 @@ end function qmckl_compute_det_vgl_beta_f
#+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_beta & 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) & (context, det_num_beta, walk_num, beta_num, mo_index_beta, mo_num, mo_vgl, det_vgl_beta) &
bind(C) result(info) bind(C) result(info)
use, intrinsic :: iso_c_binding use, intrinsic :: iso_c_binding
implicit none implicit none
integer (c_int64_t) , intent(in) , value :: context integer (c_int64_t) , intent(in) , value :: context
integer (c_int64_t) , intent(in) , value :: det_num_beta
integer (c_int64_t) , intent(in) , value :: walk_num integer (c_int64_t) , intent(in) , value :: walk_num
integer (c_int64_t) , intent(in) , value :: fermi_num integer (c_int64_t) , intent(in) , value :: beta_num
integer (c_int64_t) , intent(in) :: mo_index_list(fermi_num) integer (c_int64_t) , intent(in) :: mo_index_beta(beta_num,walk_num,det_num_beta)
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,beta_num,walk_num,5)
real (c_double ) , intent(out) :: det_vgl_beta(fermi_num,fermi_num,walk_num,5) real (c_double ) , intent(out) :: det_vgl_beta(beta_num,beta_num,5,walk_num,det_num_beta)
integer(c_int32_t), external :: qmckl_compute_det_vgl_beta_f integer(c_int32_t), external :: qmckl_compute_det_vgl_beta_f
info = 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) (context, det_num_beta, walk_num, beta_num, mo_index_beta, mo_num, mo_vgl, det_vgl_beta)
end function qmckl_compute_det_vgl_beta end function qmckl_compute_det_vgl_beta
#+end_src #+end_src
*** Test *** Test
** Inverse of Determinant matrix ** Inverse of Determinant matrix
@ -956,7 +1061,7 @@ qmckl_exit_code qmckl_get_det_inv_matrix_alpha(qmckl_context context, double * c
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->electron.up_num * ctx->electron.up_num; size_t sze = ctx->det.det_num_alpha * ctx->det.walk_num * ctx->electron.up_num * ctx->electron.up_num;
memcpy(det_inv_matrix_alpha, ctx->det.det_inv_matrix_alpha, sze * sizeof(double)); memcpy(det_inv_matrix_alpha, ctx->det.det_inv_matrix_alpha, sze * sizeof(double));
return QMCKL_SUCCESS; return QMCKL_SUCCESS;
@ -985,7 +1090,7 @@ qmckl_exit_code qmckl_get_det_inv_matrix_beta(qmckl_context context, double * co
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->electron.down_num * ctx->electron.down_num; size_t sze = ctx->det.det_num_alpha * 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)); memcpy(det_inv_matrix_beta, ctx->det.det_inv_matrix_beta, sze * sizeof(double));
return QMCKL_SUCCESS; return QMCKL_SUCCESS;
@ -1052,7 +1157,7 @@ qmckl_exit_code qmckl_provide_det_inv_matrix_alpha(qmckl_context context) {
if (ctx->det.det_inv_matrix_alpha == 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_alpha *
ctx->electron.up_num * ctx->electron.up_num * sizeof(double); ctx->electron.up_num * ctx->electron.up_num * sizeof(double);
double* det_inv_matrix_alpha = (double*) qmckl_malloc(context, mem_info); double* det_inv_matrix_alpha = (double*) qmckl_malloc(context, mem_info);
@ -1068,11 +1173,11 @@ qmckl_exit_code qmckl_provide_det_inv_matrix_alpha(qmckl_context context) {
qmckl_exit_code rc; qmckl_exit_code rc;
if (ctx->det.type == 'G') { if (ctx->det.type == 'G') {
rc = qmckl_compute_det_inv_matrix_alpha(context, rc = qmckl_compute_det_inv_matrix_alpha(context,
ctx->det.det_num_alpha,
ctx->det.walk_num, ctx->det.walk_num,
ctx->electron.up_num, ctx->electron.up_num,
ctx->det.mo_index_list,
ctx->mo_basis.mo_num, ctx->mo_basis.mo_num,
ctx->mo_basis.mo_vgl, ctx->det.det_vgl_alpha,
ctx->det.det_inv_matrix_alpha); ctx->det.det_inv_matrix_alpha);
} else { } else {
return qmckl_failwith( context, return qmckl_failwith( context,
@ -1141,7 +1246,7 @@ qmckl_exit_code qmckl_provide_det_inv_matrix_beta(qmckl_context context) {
if (ctx->det.det_inv_matrix_beta == NULL) { if (ctx->det.det_inv_matrix_beta == 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_beta *
ctx->electron.down_num * ctx->electron.down_num * sizeof(double); ctx->electron.down_num * ctx->electron.down_num * sizeof(double);
double* det_inv_matrix_beta = (double*) qmckl_malloc(context, mem_info); double* det_inv_matrix_beta = (double*) qmckl_malloc(context, mem_info);
@ -1157,11 +1262,11 @@ qmckl_exit_code qmckl_provide_det_inv_matrix_beta(qmckl_context context) {
qmckl_exit_code rc; qmckl_exit_code rc;
if (ctx->det.type == 'G') { if (ctx->det.type == 'G') {
rc = qmckl_compute_det_inv_matrix_beta(context, rc = qmckl_compute_det_inv_matrix_beta(context,
ctx->det.det_num_beta,
ctx->det.walk_num, ctx->det.walk_num,
ctx->electron.down_num, ctx->electron.down_num,
ctx->det.mo_index_list,
ctx->mo_basis.mo_num, ctx->mo_basis.mo_num,
ctx->mo_basis.mo_vgl, ctx->det.det_vgl_beta,
ctx->det.det_inv_matrix_beta); ctx->det.det_inv_matrix_beta);
} else { } else {
return qmckl_failwith( context, return qmckl_failwith( context,
@ -1179,6 +1284,7 @@ qmckl_exit_code qmckl_provide_det_inv_matrix_beta(qmckl_context context) {
return QMCKL_SUCCESS; return QMCKL_SUCCESS;
} }
#+end_src #+end_src
*** Compute alpha *** Compute alpha
:PROPERTIES: :PROPERTIES:
:Name: qmckl_compute_det_inv_matrix_alpha :Name: qmckl_compute_det_inv_matrix_alpha
@ -1188,27 +1294,31 @@ qmckl_exit_code qmckl_provide_det_inv_matrix_beta(qmckl_context context) {
#+NAME: qmckl_det_inv_matrix_alpha_args #+NAME: qmckl_det_inv_matrix_alpha_args
| ~qmckl_context~ | ~context~ | in | Global state | | ~qmckl_context~ | ~context~ | in | Global state |
| ~int64_t~ | ~det_num_alpha~ | in | Number of determinants |
| ~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~ | ~alpha_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~ | ~det_vgl_alpha[det_num_alpha][walk_num][5][alpha_num][mo_num]~ | in | determinant matrix Value, gradients and Laplacian of the MOs |
| ~double~ | ~det_inv_matrix_alpha[5][walk_num][fermi_num][fermi_num]~ | out | Value, gradients and Laplacian of the Det | | ~double~ | ~det_inv_matrix_alpha[det_num_alpha][walk_num][alpha_num][alpha_num]~ | out | inverse of determinant matrix |
#+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_alpha_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_alpha) & det_num_alpha, walk_num, alpha_num, mo_num, det_vgl_alpha, det_inv_matrix_alpha) &
result(info) result(info)
use qmckl use qmckl
implicit none implicit none
integer(qmckl_context) , intent(in) :: context integer(qmckl_context) , intent(in) :: context
integer*8, intent(in) :: det_num_alpha
integer*8, intent(in) :: walk_num integer*8, intent(in) :: walk_num
integer*8, intent(in) :: fermi_num integer*8, intent(in) :: alpha_num
integer*8, intent(in) :: mo_num integer*8, intent(in) :: mo_num
integer*8, intent(in) :: mo_index_list(fermi_num) double precision, intent(in) :: det_vgl_alpha(mo_num, alpha_num, 5, walk_num, det_num_alpha)
double precision, intent(in) :: mo_vgl(mo_num, fermi_num, walk_num, 5) double precision, intent(inout) :: det_inv_matrix_alpha(alpha_num, alpha_num, walk_num, det_num_alpha)
double precision, intent(inout) :: det_inv_matrix_alpha(fermi_num, fermi_num, walk_num, 5) double precision,dimension(:,:),allocatable :: matA
integer*8 :: iwalk, ielec, mo_id, imo double precision :: det_l
integer*8 :: idet, iwalk, ielec, mo_id, imo, LDA, res
allocate(matA(mo_num, alpha_num))
info = QMCKL_SUCCESS info = QMCKL_SUCCESS
@ -1217,23 +1327,33 @@ integer function qmckl_compute_det_inv_matrix_alpha_f(context, &
return return
endif endif
if (walk_num <= 0) then if (det_num_alpha <= 0) then
info = QMCKL_INVALID_ARG_2 info = QMCKL_INVALID_ARG_2
return return
endif endif
if (fermi_num <= 0) then if (walk_num <= 0) then
info = QMCKL_INVALID_ARG_3 info = QMCKL_INVALID_ARG_3
return return
endif endif
if (alpha_num <= 0) then
info = QMCKL_INVALID_ARG_4
return
endif
if (mo_num <= 0) then
info = QMCKL_INVALID_ARG_5
return
endif
LDA = alpha_num
do idet = 1, det_num_alpha
do iwalk = 1, walk_num do iwalk = 1, walk_num
do ielec = 1, fermi_num
do imo = 1, fermi_num
mo_id = mo_index_list(imo)
! Value ! Value
det_inv_matrix_alpha(imo, ielec, iwalk, 1) = mo_vgl(mo_id, ielec, iwalk, 1) matA = det_vgl_alpha(1:mo_num, 1:alpha_num, 1, iwalk, idet)
end do res = qmckl_invert(context, alpha_num, alpha_num, LDA, matA, det_l)
det_inv_matrix_alpha(1:mo_num, 1:alpha_num, iwalk, idet) = matA
end do end do
end do end do
@ -1246,11 +1366,11 @@ end function qmckl_compute_det_inv_matrix_alpha_f
#+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_alpha ( qmckl_exit_code qmckl_compute_det_inv_matrix_alpha (
const qmckl_context context, const qmckl_context context,
const int64_t det_num_alpha,
const int64_t walk_num, const int64_t walk_num,
const int64_t fermi_num, const int64_t alpha_num,
const int64_t* mo_index_list,
const int64_t mo_num, const int64_t mo_num,
const double* mo_vgl, const double* det_vgl_alpha,
double* const det_inv_matrix_alpha ); double* const det_inv_matrix_alpha );
#+end_src #+end_src
@ -1259,23 +1379,23 @@ end function qmckl_compute_det_inv_matrix_alpha_f
#+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_alpha & 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_alpha) & (context, det_num_alpha, walk_num, alpha_num, mo_num, det_vgl_alpha, det_inv_matrix_alpha) &
bind(C) result(info) bind(C) result(info)
use, intrinsic :: iso_c_binding use, intrinsic :: iso_c_binding
implicit none implicit none
integer (c_int64_t) , intent(in) , value :: context integer (c_int64_t) , intent(in) , value :: context
integer (c_int64_t) , intent(in) , value :: det_num_alpha
integer (c_int64_t) , intent(in) , value :: walk_num integer (c_int64_t) , intent(in) , value :: walk_num
integer (c_int64_t) , intent(in) , value :: fermi_num integer (c_int64_t) , intent(in) , value :: alpha_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) :: det_vgl_alpha(mo_num,alpha_num,5,walk_num,det_num_alpha)
real (c_double ) , intent(out) :: det_inv_matrix_alpha(fermi_num,fermi_num,walk_num,5) real (c_double ) , intent(out) :: det_inv_matrix_alpha(alpha_num,alpha_num,walk_num,det_num_alpha)
integer(c_int32_t), external :: qmckl_compute_det_inv_matrix_alpha_f integer(c_int32_t), external :: qmckl_compute_det_inv_matrix_alpha_f
info = qmckl_compute_det_inv_matrix_alpha_f & info = qmckl_compute_det_inv_matrix_alpha_f &
(context, walk_num, fermi_num, mo_index_list, mo_num, mo_vgl, det_inv_matrix_alpha) (context, det_num_alpha, walk_num, alpha_num, mo_num, det_vgl_alpha, det_inv_matrix_alpha)
end function qmckl_compute_det_inv_matrix_alpha end function qmckl_compute_det_inv_matrix_alpha
#+end_src #+end_src
@ -1289,27 +1409,31 @@ end function qmckl_compute_det_inv_matrix_alpha_f
#+NAME: qmckl_det_inv_matrix_beta_args #+NAME: qmckl_det_inv_matrix_beta_args
| ~qmckl_context~ | ~context~ | in | Global state | | ~qmckl_context~ | ~context~ | in | Global state |
| ~int64_t~ | ~det_num_beta~ | in | Number of determinants |
| ~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~ | ~beta_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~ | ~det_vgl_beta[det_num_beta][walk_num][5][beta_num][mo_num]~ | in | determinant matrix 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 | | ~double~ | ~det_inv_matrix_beta[det_num_beta][walk_num][beta_num][beta_num]~ | out | inverse of determinant matrix |
#+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_beta_f(context, & 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) & det_num_beta, walk_num, beta_num, mo_num, det_vgl_beta, det_inv_matrix_beta) &
result(info) result(info)
use qmckl use qmckl
implicit none implicit none
integer(qmckl_context) , intent(in) :: context integer(qmckl_context) , intent(in) :: context
integer*8, intent(in) :: det_num_beta
integer*8, intent(in) :: walk_num integer*8, intent(in) :: walk_num
integer*8, intent(in) :: fermi_num integer*8, intent(in) :: beta_num
integer*8, intent(in) :: mo_num integer*8, intent(in) :: mo_num
integer*8, intent(in) :: mo_index_list(fermi_num) double precision, intent(in) :: det_vgl_beta(mo_num, beta_num, 5, walk_num, det_num_beta)
double precision, intent(in) :: mo_vgl(mo_num, fermi_num, walk_num, 5) double precision, intent(inout) :: det_inv_matrix_beta(beta_num, beta_num, walk_num, det_num_beta)
double precision, intent(inout) :: det_inv_matrix_beta(fermi_num, fermi_num, walk_num, 5) double precision,dimension(:,:),allocatable :: matA
integer*8 :: iwalk, ielec, mo_id, imo double precision :: det_l
integer*8 :: idet, iwalk, ielec, mo_id, imo, LDA, res
allocate(matA(mo_num, beta_num))
info = QMCKL_SUCCESS info = QMCKL_SUCCESS
@ -1318,23 +1442,33 @@ integer function qmckl_compute_det_inv_matrix_beta_f(context, &
return return
endif endif
if (walk_num <= 0) then if (det_num_beta <= 0) then
info = QMCKL_INVALID_ARG_2 info = QMCKL_INVALID_ARG_2
return return
endif endif
if (fermi_num <= 0) then if (walk_num <= 0) then
info = QMCKL_INVALID_ARG_3 info = QMCKL_INVALID_ARG_3
return return
endif endif
if (beta_num <= 0) then
info = QMCKL_INVALID_ARG_4
return
endif
if (mo_num <= 0) then
info = QMCKL_INVALID_ARG_5
return
endif
LDA = beta_num
do idet = 1, det_num_beta
do iwalk = 1, walk_num do iwalk = 1, walk_num
do ielec = 1, fermi_num
do imo = 1, fermi_num
mo_id = mo_index_list(imo)
! Value ! Value
det_inv_matrix_beta(imo, ielec, iwalk, 1) = mo_vgl(mo_id, ielec, iwalk, 1) matA = det_vgl_beta(1:mo_num, 1:beta_num, 1, iwalk, idet)
end do res = qmckl_invert(context, beta_num, beta_num, LDA, matA, det_l)
det_inv_matrix_beta(1:mo_num, 1:beta_num, iwalk, idet) = matA
end do end do
end do end do
@ -1347,11 +1481,11 @@ end function qmckl_compute_det_inv_matrix_beta_f
#+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_beta ( qmckl_exit_code qmckl_compute_det_inv_matrix_beta (
const qmckl_context context, const qmckl_context context,
const int64_t det_num_beta,
const int64_t walk_num, const int64_t walk_num,
const int64_t fermi_num, const int64_t beta_num,
const int64_t* mo_index_list,
const int64_t mo_num, const int64_t mo_num,
const double* mo_vgl, const double* det_vgl_beta,
double* const det_inv_matrix_beta ); double* const det_inv_matrix_beta );
#+end_src #+end_src
@ -1360,27 +1494,28 @@ end function qmckl_compute_det_inv_matrix_beta_f
#+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_beta & 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) & (context, det_num_beta, walk_num, beta_num, mo_num, det_vgl_beta, det_inv_matrix_beta) &
bind(C) result(info) bind(C) result(info)
use, intrinsic :: iso_c_binding use, intrinsic :: iso_c_binding
implicit none implicit none
integer (c_int64_t) , intent(in) , value :: context integer (c_int64_t) , intent(in) , value :: context
integer (c_int64_t) , intent(in) , value :: det_num_beta
integer (c_int64_t) , intent(in) , value :: walk_num integer (c_int64_t) , intent(in) , value :: walk_num
integer (c_int64_t) , intent(in) , value :: fermi_num integer (c_int64_t) , intent(in) , value :: beta_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) :: det_vgl_beta(mo_num,beta_num,5,walk_num,det_num_beta)
real (c_double ) , intent(out) :: det_inv_matrix_beta(fermi_num,fermi_num,walk_num,5) real (c_double ) , intent(out) :: det_inv_matrix_beta(beta_num,beta_num,walk_num,det_num_beta)
integer(c_int32_t), external :: qmckl_compute_det_inv_matrix_beta_f integer(c_int32_t), external :: qmckl_compute_det_inv_matrix_beta_f
info = 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) (context, det_num_beta, walk_num, beta_num, mo_num, det_vgl_beta, det_inv_matrix_beta)
end function qmckl_compute_det_inv_matrix_beta end function qmckl_compute_det_inv_matrix_beta
#+end_src #+end_src
*** Test *** Test
* End of files :noexport: * End of files :noexport: