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#+TITLE: Slater Determinant
#+SETUPFILE: ../tools/theme.setup
#+INCLUDE: ../tools/lib.org
The slater deteminant is required for the calculation of the
wavefunction, gradient, and derivatives. These quantities will be used
to calculate the local Energy (\[E_L\]).
ψ(x) = det|ϕ₁(x₁)...ϕᵢ(yᵢ)...ϕₙ(xₙ)|
The above slater-matrix is also required and is denoted by Dᵢⱼ(x) such that:
ψ(x) = det|Dᵢⱼ(x)|
We also require the inverse of the slater-matrix which is denoted by D⁻¹ᵢⱼ(x).
Using this notation, the acceptance probability which is proportional to
ψ(y)/ψ(x) can be calculated as follows:
ψ(yᵢ)/ψ(xᵢ) = ∑ⱼDᵢⱼ(y)D⁻¹ⱼᵢ(x)
Concerning the gradient and laplacian, in fact what is actually
calculated is the ratio of the gradient/laplacian and the determinant
of the slater matrix:
∇ψ(x)/ψ(x)
and
∇²ψ(x)/ψ(x)
This avoids the unnecessary multiplication and division of by the
determinant ψ(x).
* Headers :noexport:
#+begin_src elisp :noexport :results none
(org-babel-lob-ingest "../tools/lib.org")
#+end_src
#+begin_src c :tangle (eval h_private_type)
#ifndef QMCKL_DETERMINANT_HPT
#define QMCKL_DETERMINANT_HPT
#include <stdbool.h>
#+end_src
#+begin_src c :tangle (eval c_test) :noweb yes
#include "qmckl.h"
#include "assert.h"
#ifdef HAVE_CONFIG_H
#include "config.h"
#endif
#include <stdio.h>
#include <math.h>
#include "chbrclf.h"
#include "qmckl_ao_private_func.h"
#include "qmckl_mo_private_func.h"
#include "qmckl_determinant_private_func.h"
int main() {
qmckl_context context;
context = qmckl_context_create();
qmckl_exit_code rc;
#+end_src
#+begin_src c :tangle (eval c)
#ifdef HAVE_CONFIG_H
#include "config.h"
#endif
#ifdef HAVE_STDINT_H
#include <stdint.h>
#elif HAVE_INTTYPES_H
#include <inttypes.h>
#endif
#include <stdlib.h>
#include <string.h>
#include <stdbool.h>
#include <assert.h>
#include "qmckl.h"
#include "qmckl_context_private_type.h"
#include "qmckl_memory_private_type.h"
#include "qmckl_memory_private_func.h"
#include "qmckl_ao_private_type.h"
#include "qmckl_ao_private_func.h"
#include "qmckl_mo_private_type.h"
#include "qmckl_mo_private_func.h"
#include "qmckl_determinant_private_type.h"
#include "qmckl_determinant_private_func.h"
#include "qmckl_blas_func.h"
#+end_src
* Context
The following arrays are stored in the context:
|------------------+------------------------------------------------+------------------------------------|
| ~type~ | ~char~ | α (~'A'~) or β (~'B'~) determinant |
| ~walk_num~ | ~int64_t~ | Number of walkers |
| ~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 |
| ~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:
|-----------------------------+------------------------------------------------------+-------------------------------------------------------------------------------------------|
| ~up_num~ | ~int64_t~ | Number of number of α electrons |
| ~donwn_num~ | ~int64_t~ | Number of number of β electrons |
| ~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_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_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_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_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_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_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_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. |
|-----------------------------+------------------------------------------------------+-------------------------------------------------------------------------------------------|
** Data structure
#+begin_src c :comments org :tangle (eval h_private_type)
typedef struct qmckl_determinant_struct {
char type;
int64_t walk_num;
int64_t det_num_alpha;
int64_t det_num_beta ;
int64_t up_num;
int64_t down_num;
int64_t fermi_num;
int64_t* mo_index_alpha;
int64_t* mo_index_beta;
double * det_value_alpha;
double * det_value_beta;
double * det_vgl_alpha;
double * det_adj_matrix_alpha;
double * det_inv_matrix_alpha;
double * det_vgl_beta;
double * det_adj_matrix_beta;
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;
bool provided;
} qmckl_determinant_struct;
#+end_src
The ~uninitialized~ integer contains one bit set to one for each
initialization function which has not been called. It becomes equal
to zero after all initialization functions have been called. The
struct is then initialized and ~provided == true~.
Some values are initialized by default, and are not concerned by
this mechanism.
** Access functions
#+begin_src c :comments org :tangle (eval h_private_func) :exports none
char qmckl_get_determinant_type (const qmckl_context context);
int64_t qmckl_get_determinant_walk_num (const qmckl_context context);
int64_t qmckl_get_determinant_det_num_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_mo_index_alpha (const qmckl_context context);
int64_t* qmckl_get_determinant_mo_index_beta (const qmckl_context context);
#+end_src
When all the data for the slater determinants have been provided, the following
function returns ~true~.
#+begin_src c :comments org :tangle (eval h_func)
bool qmckl_determinant_provided (const qmckl_context context);
#+end_src
#+NAME:post
#+begin_src c :exports none
if ( (ctx->det.uninitialized & mask) != 0) {
return NULL;
}
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
char qmckl_get_determinant_type (const qmckl_context context) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return (char) 0;
}
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL);
int32_t mask = 1;
if ( (ctx->det.uninitialized & mask) != 0) {
return (char) 0;
}
assert (ctx->det.type != (char) 0);
return ctx->det.type;
}
int64_t qmckl_get_determinant_walk_num (const qmckl_context context) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return (int64_t) 0;
}
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL);
int32_t mask = 1 << 1;
if ( (ctx->det.uninitialized & mask) != 0) {
return (int64_t) 0;
}
assert (ctx->det.walk_num > (int64_t) 0);
return ctx->det.walk_num;
}
int64_t qmckl_get_determinant_det_num_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 << 2;
if ( (ctx->det.uninitialized & mask) != 0) {
return (int64_t) 0;
}
assert (ctx->det.det_num_alpha > (int64_t) 0);
return ctx->det.det_num_alpha;
}
int64_t qmckl_get_determinant_det_num_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 << 3;
if ( (ctx->det.uninitialized & mask) != 0) {
return (int64_t) 0;
}
assert (ctx->det.det_num_beta > (int64_t) 0);
return ctx->det.det_num_beta;
}
int64_t qmckl_get_determinant_fermi_num (const qmckl_context context) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return (int64_t) 0;
}
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL);
int32_t mask = 1 << 4;
if ( (ctx->det.uninitialized & mask) != 0) {
return (int64_t) 0;
}
assert (ctx->det.fermi_num > (int64_t) 0);
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
** Initialization functions
To set the basis set, all the following functions need to be
called.
#+begin_src c :comments org :tangle (eval h_func)
qmckl_exit_code qmckl_set_determinant_type (const qmckl_context context, const char t);
qmckl_exit_code qmckl_set_determinant_walk_num (const qmckl_context context, const int64_t walk_num);
qmckl_exit_code qmckl_set_determinant_det_num_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_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
#+NAME:pre2
#+begin_src c :exports none
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
#+end_src
#+NAME:post2
#+begin_src c :exports none
ctx->det.uninitialized &= ~mask;
ctx->det.provided = (ctx->det.uninitialized == 0);
if (ctx->det.provided) {
//qmckl_exit_code rc_ = qmckl_finalize_determinant(context);
//if (rc_ != QMCKL_SUCCESS) return rc_;
}
return QMCKL_SUCCESS;
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_set_determinant_type(qmckl_context context, const char t) {
<<pre2>>
if (t != 'G' && t != 'S') {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_2,
"qmckl_set_determinant_type",
NULL);
}
int32_t mask = 1;
ctx->det.type = t;
<<post2>>
}
qmckl_exit_code qmckl_set_determinant_walk_num(qmckl_context context, const int64_t walk_num) {
<<pre2>>
if (walk_num <= 0) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_2,
"qmckl_set_determinant_walk_num",
"walk_num <= 0");
}
int32_t mask = 1 << 1;
ctx->det.walk_num = walk_num;
<<post2>>
}
qmckl_exit_code qmckl_set_determinant_det_num_alpha(qmckl_context context, const int64_t det_num_alpha) {
<<pre2>>
if (det_num_alpha <= 0) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_2,
"qmckl_set_determinant_det_num_alpha",
"det_num_alpha <= 0");
}
int32_t mask = 1 << 2;
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>>
}
qmckl_exit_code qmckl_set_determinant_fermi_num(qmckl_context context, const int64_t fermi_num) {
<<pre2>>
if (fermi_num <= 0) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_2,
"qmckl_set_slater_fermierminant_det_num",
"fermi_num <= 0");
}
int32_t mask = 1 << 4;
ctx->det.fermi_num = fermi_num;
<<post2>>
}
qmckl_exit_code qmckl_set_determinant_mo_index_alpha(qmckl_context context, const int64_t* mo_index_alpha) {
<<pre2>>
int32_t mask = 1 << 5;
if (ctx->det.mo_index_alpha != NULL) {
qmckl_exit_code rc = qmckl_free(context, ctx->det.mo_index_alpha);
if (rc != QMCKL_SUCCESS) {
return qmckl_failwith( context, rc,
"qmckl_set_determinant_mo_index_alpha",
NULL);
}
}
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
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);
if (new_array == NULL) {
return qmckl_failwith( context,
QMCKL_ALLOCATION_FAILED,
"qmckl_set_determinant_mo_index_alpha",
NULL);
}
memcpy(new_array, mo_index_alpha, mem_info.size);
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>>
}
#+end_src
When the basis set is completely entered, other data structures are
computed to accelerate the calculations.
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_finalize_basis(qmckl_context context);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_finalize_determinant(qmckl_context context) {
}
#+end_src
** Fortran Interfaces
** Test
* Computation
** Determinant matrix
:PROPERTIES:
:Name: qmckl_compute_det_vgl
:CRetType: qmckl_exit_code
:FRetType: qmckl_exit_code
:END:
*** Get
#+begin_src c :comments org :tangle (eval h_func) :noweb yes
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
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_get_det_vgl_alpha(qmckl_context context, double * const det_vgl_alpha) {
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;
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL);
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));
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_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));
return QMCKL_SUCCESS;
}
#+end_src
*** Provide
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_provide_det_vgl_alpha(qmckl_context context);
qmckl_exit_code qmckl_provide_det_vgl_beta(qmckl_context context);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_provide_det_vgl_alpha(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_alpha_date) {
/* Allocate array */
if (ctx->det.det_vgl_alpha == NULL) {
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
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);
if (det_vgl_alpha == NULL) {
return qmckl_failwith( context,
QMCKL_ALLOCATION_FAILED,
"qmckl_det_vgl_alpha",
NULL);
}
ctx->det.det_vgl_alpha = det_vgl_alpha;
}
qmckl_exit_code rc;
if (ctx->det.type == 'G') {
rc = qmckl_compute_det_vgl_alpha(context,
ctx->det.det_num_alpha,
ctx->det.walk_num,
ctx->electron.up_num,
ctx->det.mo_index_alpha,
ctx->mo_basis.mo_num,
ctx->mo_basis.mo_vgl,
ctx->det.det_vgl_alpha);
} else {
return qmckl_failwith( context,
QMCKL_FAILURE,
"compute_det_vgl_alpha",
"Not yet implemented");
}
if (rc != QMCKL_SUCCESS) {
return rc;
}
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_beta * 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.det_num_beta,
ctx->det.walk_num,
ctx->electron.down_num,
ctx->det.mo_index_beta,
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;
}
#+end_src
*** Compute alpha
:PROPERTIES:
:Name: qmckl_compute_det_vgl_alpha
:CRetType: qmckl_exit_code
:FRetType: qmckl_exit_code
:END:
#+NAME: qmckl_compute_det_vgl_alpha_args
| ~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~ | ~alpha_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 |
| ~double~ | ~mo_vgl[5][walk_num][alpha_num][mo_num]~ | in | Value, gradients and Laplacian of the MOs |
| ~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
integer function qmckl_compute_det_vgl_alpha_f(context, &
det_num_alpha, walk_num, alpha_num, mo_index_alpha, mo_num, mo_vgl, det_vgl_alpha) &
result(info)
use qmckl
implicit none
integer(qmckl_context) , intent(in) :: context
integer*8, intent(in) :: det_num_alpha
integer*8, intent(in) :: walk_num
integer*8, intent(in) :: alpha_num
integer*8, intent(in) :: mo_num
integer*8, intent(in) :: mo_index_alpha(alpha_num, walk_num, det_num_alpha)
double precision, intent(in) :: mo_vgl(mo_num, alpha_num, walk_num, 5)
double precision, intent(inout) :: det_vgl_alpha(alpha_num, alpha_num, 5, walk_num, det_num_alpha)
integer*8 :: idet, 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 (alpha_num <= 0) then
info = QMCKL_INVALID_ARG_3
return
endif
do idet = 1, det_num_alpha
do iwalk = 1, walk_num
do ielec = 1, alpha_num
do imo = 1, alpha_num
mo_id = mo_index_alpha(imo,iwalk,idet)
! Value
det_vgl_alpha(imo, ielec, 1, iwalk, idet) = mo_vgl(mo_id, ielec, iwalk, 1)
! Grad_x
det_vgl_alpha(imo, ielec, 2, iwalk, idet) = mo_vgl(mo_id, ielec, iwalk, 2)
! Grad_y
det_vgl_alpha(imo, ielec, 3, iwalk, idet) = mo_vgl(mo_id, ielec, iwalk, 3)
! Grad_z
det_vgl_alpha(imo, ielec, 4, iwalk, idet) = mo_vgl(mo_id, ielec, iwalk, 4)
! Lap
det_vgl_alpha(imo, ielec, 5, iwalk, idet) = mo_vgl(mo_id, ielec, iwalk, 5)
end do
end do
end do
end do
end function qmckl_compute_det_vgl_alpha_f
#+end_src
#+CALL: generate_c_header(table=qmckl_compute_det_vgl_alpha_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_vgl_alpha"))
#+RESULTS:
#+begin_src c :tangle (eval h_func) :comments org
qmckl_exit_code qmckl_compute_det_vgl_alpha (
const qmckl_context context,
const int64_t det_num_alpha,
const int64_t walk_num,
const int64_t alpha_num,
const int64_t* mo_index_alpha,
const int64_t mo_num,
const double* mo_vgl,
double* const det_vgl_alpha );
#+end_src
#+CALL: generate_c_interface(table=qmckl_compute_det_vgl_alpha_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_vgl_alpha"))
#+RESULTS:
#+begin_src f90 :tangle (eval f) :comments org :exports none
integer(c_int32_t) function qmckl_compute_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)
use, intrinsic :: iso_c_binding
implicit none
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 :: alpha_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
real (c_double ) , intent(in) :: mo_vgl(mo_num,alpha_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
info = qmckl_compute_det_vgl_alpha_f &
(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_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~ | ~det_num_beta~ | in | Number of determinants |
| ~int64_t~ | ~walk_num~ | in | Number of walkers |
| ~int64_t~ | ~beta_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 |
| ~double~ | ~mo_vgl[5][walk_num][beta_num][mo_num]~ | in | Value, gradients and Laplacian of the MOs |
| ~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
integer function qmckl_compute_det_vgl_beta_f(context, &
det_num_beta, walk_num, beta_num, mo_index_beta, mo_num, mo_vgl, det_vgl_beta) &
result(info)
use qmckl
implicit none
integer(qmckl_context) , intent(in) :: context
integer*8, intent(in) :: det_num_beta
integer*8, intent(in) :: walk_num
integer*8, intent(in) :: beta_num
integer*8, intent(in) :: mo_num
integer*8, intent(in) :: mo_index_beta(beta_num,walk_num,det_num_beta)
double precision, intent(in) :: mo_vgl(mo_num, beta_num, walk_num, 5)
double precision, intent(inout) :: det_vgl_beta(beta_num, beta_num, 5, walk_num, det_num_beta)
integer*8 :: idet, 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 (beta_num <= 0) then
info = QMCKL_INVALID_ARG_3
return
endif
do idet = 1, det_num_beta
do iwalk = 1, walk_num
do ielec = 1, beta_num
do imo = 1, beta_num
mo_id = mo_index_beta(imo, iwalk, idet)
! Value
det_vgl_beta(imo, ielec, 1, iwalk, idet) = mo_vgl(mo_id, ielec, iwalk, 1)
! Grad_x
det_vgl_beta(imo, ielec, 2, iwalk, idet) = mo_vgl(mo_id, ielec, iwalk, 2)
! Grad_y
det_vgl_beta(imo, ielec, 3, iwalk, idet) = mo_vgl(mo_id, ielec, iwalk, 3)
! Grad_z
det_vgl_beta(imo, ielec, 4, iwalk, idet) = mo_vgl(mo_id, ielec, iwalk, 4)
! Lap
det_vgl_beta(imo, ielec, 5, iwalk, idet) = mo_vgl(mo_id, ielec, iwalk, 5)
end do
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 det_num_beta,
const int64_t walk_num,
const int64_t beta_num,
const int64_t* mo_index_beta,
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, det_num_beta, walk_num, beta_num, mo_index_beta, 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 :: det_num_beta
integer (c_int64_t) , intent(in) , value :: walk_num
integer (c_int64_t) , intent(in) , value :: beta_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
real (c_double ) , intent(in) :: mo_vgl(mo_num,beta_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
info = qmckl_compute_det_vgl_beta_f &
(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_src
*** Test
** Inverse of Determinant matrix
:PROPERTIES:
:Name: qmckl_compute_det_inv_matrix
:CRetType: qmckl_exit_code
:FRetType: qmckl_exit_code
:END:
*** Get
#+begin_src c :comments org :tangle (eval h_func) :noweb yes
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
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
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) {
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_alpha(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_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));
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_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));
return QMCKL_SUCCESS;
}
#+end_src
*** Provide
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
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
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_provide_det_inv_matrix_alpha(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_alpha_date) {
/* Allocate array */
if (ctx->det.det_inv_matrix_alpha == NULL) {
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
mem_info.size = ctx->det.walk_num * ctx->det.det_num_alpha *
ctx->electron.up_num * ctx->electron.up_num * sizeof(double);
double* det_inv_matrix_alpha = (double*) qmckl_malloc(context, mem_info);
if (det_inv_matrix_alpha == NULL) {
return qmckl_failwith( context,
QMCKL_ALLOCATION_FAILED,
"qmckl_det_inv_matrix_alpha",
NULL);
}
ctx->det.det_inv_matrix_alpha = det_inv_matrix_alpha;
}
qmckl_exit_code rc;
if (ctx->det.type == 'G') {
rc = qmckl_compute_det_inv_matrix_alpha(context,
ctx->det.det_num_alpha,
ctx->det.walk_num,
ctx->electron.up_num,
ctx->mo_basis.mo_num,
ctx->det.det_vgl_alpha,
ctx->det.det_inv_matrix_alpha);
} else {
return qmckl_failwith( context,
QMCKL_FAILURE,
"compute_det_inv_matrix_alpha",
"Not yet implemented");
}
if (rc != QMCKL_SUCCESS) {
return rc;
}
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_beta *
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.det_num_beta,
ctx->det.walk_num,
ctx->electron.down_num,
ctx->mo_basis.mo_num,
ctx->det.det_vgl_beta,
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;
}
#+end_src
*** Compute alpha
:PROPERTIES:
:Name: qmckl_compute_det_inv_matrix_alpha
:CRetType: qmckl_exit_code
:FRetType: qmckl_exit_code
:END:
#+NAME: qmckl_det_inv_matrix_alpha_args
| ~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~ | ~alpha_num~ | in | Number of electrons |
| ~int64_t~ | ~mo_num~ | in | Number of 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[det_num_alpha][walk_num][alpha_num][alpha_num]~ | out | inverse of determinant matrix |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_det_inv_matrix_alpha_f(context, &
det_num_alpha, walk_num, alpha_num, mo_num, det_vgl_alpha, det_inv_matrix_alpha) &
result(info)
use qmckl
implicit none
integer(qmckl_context) , intent(in) :: context
integer*8, intent(in) :: det_num_alpha
integer*8, intent(in) :: walk_num
integer*8, intent(in) :: alpha_num
integer*8, intent(in) :: mo_num
double precision, intent(in) :: det_vgl_alpha(mo_num, alpha_num, 5, walk_num, det_num_alpha)
double precision, intent(inout) :: det_inv_matrix_alpha(alpha_num, alpha_num, walk_num, det_num_alpha)
double precision,dimension(:,:),allocatable :: matA
double precision :: det_l
integer*8 :: idet, iwalk, ielec, mo_id, imo, LDA, res
allocate(matA(mo_num, alpha_num))
info = QMCKL_SUCCESS
if (context == QMCKL_NULL_CONTEXT) then
info = QMCKL_INVALID_CONTEXT
return
endif
if (det_num_alpha <= 0) then
info = QMCKL_INVALID_ARG_2
return
endif
if (walk_num <= 0) then
info = QMCKL_INVALID_ARG_3
return
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
! Value
matA = det_vgl_alpha(1:mo_num, 1:alpha_num, 1, iwalk, idet)
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 function qmckl_compute_det_inv_matrix_alpha_f
#+end_src
#+CALL: generate_c_header(table=qmckl_det_inv_matrix_alpha_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_inv_matrix_alpha"))
#+RESULTS:
#+begin_src c :tangle (eval h_func) :comments org
qmckl_exit_code qmckl_compute_det_inv_matrix_alpha (
const qmckl_context context,
const int64_t det_num_alpha,
const int64_t walk_num,
const int64_t alpha_num,
const int64_t mo_num,
const double* det_vgl_alpha,
double* const det_inv_matrix_alpha );
#+end_src
#+CALL: generate_c_interface(table=qmckl_det_inv_matrix_alpha_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_inv_matrix_alpha"))
#+RESULTS:
#+begin_src f90 :tangle (eval f) :comments org :exports none
integer(c_int32_t) function qmckl_compute_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)
use, intrinsic :: iso_c_binding
implicit none
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 :: alpha_num
integer (c_int64_t) , intent(in) , value :: mo_num
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(alpha_num,alpha_num,walk_num,det_num_alpha)
integer(c_int32_t), external :: qmckl_compute_det_inv_matrix_alpha_f
info = qmckl_compute_det_inv_matrix_alpha_f &
(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_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~ | ~det_num_beta~ | in | Number of determinants |
| ~int64_t~ | ~walk_num~ | in | Number of walkers |
| ~int64_t~ | ~beta_num~ | in | Number of electrons |
| ~int64_t~ | ~mo_num~ | in | Number of 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[det_num_beta][walk_num][beta_num][beta_num]~ | out | inverse of determinant matrix |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_det_inv_matrix_beta_f(context, &
det_num_beta, walk_num, beta_num, mo_num, det_vgl_beta, det_inv_matrix_beta) &
result(info)
use qmckl
implicit none
integer(qmckl_context) , intent(in) :: context
integer*8, intent(in) :: det_num_beta
integer*8, intent(in) :: walk_num
integer*8, intent(in) :: beta_num
integer*8, intent(in) :: mo_num
double precision, intent(in) :: det_vgl_beta(mo_num, beta_num, 5, walk_num, det_num_beta)
double precision, intent(inout) :: det_inv_matrix_beta(beta_num, beta_num, walk_num, det_num_beta)
double precision,dimension(:,:),allocatable :: matA
double precision :: det_l
integer*8 :: idet, iwalk, ielec, mo_id, imo, LDA, res
allocate(matA(mo_num, beta_num))
info = QMCKL_SUCCESS
if (context == QMCKL_NULL_CONTEXT) then
info = QMCKL_INVALID_CONTEXT
return
endif
if (det_num_beta <= 0) then
info = QMCKL_INVALID_ARG_2
return
endif
if (walk_num <= 0) then
info = QMCKL_INVALID_ARG_3
return
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
! Value
matA = det_vgl_beta(1:mo_num, 1:beta_num, 1, iwalk, idet)
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 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 det_num_beta,
const int64_t walk_num,
const int64_t beta_num,
const int64_t mo_num,
const double* det_vgl_beta,
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, det_num_beta, walk_num, beta_num, mo_num, det_vgl_beta, 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 :: det_num_beta
integer (c_int64_t) , intent(in) , value :: walk_num
integer (c_int64_t) , intent(in) , value :: beta_num
integer (c_int64_t) , intent(in) , value :: mo_num
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(beta_num,beta_num,walk_num,det_num_beta)
integer(c_int32_t), external :: qmckl_compute_det_inv_matrix_beta_f
info = qmckl_compute_det_inv_matrix_beta_f &
(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_src
*** Test
* End of files :noexport:
#+begin_src c :tangle (eval h_private_type)
#endif
#+end_src
*** Test
#+begin_src c :tangle (eval c_test)
rc = qmckl_context_destroy(context);
assert (rc == QMCKL_SUCCESS);
return 0;
}
#+end_src
*** Compute file names
#+begin_src emacs-lisp
; The following is required to compute the file names
(setq pwd (file-name-directory buffer-file-name))
(setq name (file-name-nondirectory (substring buffer-file-name 0 -4)))
(setq f (concat pwd name "_f.f90"))
(setq fh (concat pwd name "_fh.f90"))
(setq c (concat pwd name ".c"))
(setq h (concat name ".h"))
(setq h_private (concat name "_private.h"))
(setq c_test (concat pwd "test_" name ".c"))
(setq f_test (concat pwd "test_" name "_f.f90"))
; Minted
(require 'ox-latex)
(setq org-latex-listings 'minted)
(add-to-list 'org-latex-packages-alist '("" "listings"))
(add-to-list 'org-latex-packages-alist '("" "color"))
#+end_src
# -*- mode: org -*-
# vim: syntax=c
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