From 59d4c91edf450deec7de5e6fabe969414da19682 Mon Sep 17 00:00:00 2001 From: v1j4y Date: Mon, 4 Oct 2021 17:03:12 +0200 Subject: [PATCH] Updated name change to header files. #41 --- org/qmckl_context.org | 1 + org/qmckl_determinant.org | 86 +++++++++++++++------------------------ 2 files changed, 34 insertions(+), 53 deletions(-) diff --git a/org/qmckl_context.org b/org/qmckl_context.org index 013b34a..01e18f6 100644 --- a/org/qmckl_context.org +++ b/org/qmckl_context.org @@ -33,6 +33,7 @@ int main() { #include "qmckl_ao_private_type.h" #include "qmckl_mo_private_type.h" #include "qmckl_jastrow_private_type.h" +#include "qmckl_determinant_private_type.h" #include "qmckl_nucleus_private_func.h" #include "qmckl_electron_private_func.h" #include "qmckl_ao_private_func.h" diff --git a/org/qmckl_determinant.org b/org/qmckl_determinant.org index 9cf12c1..2244b55 100644 --- a/org/qmckl_determinant.org +++ b/org/qmckl_determinant.org @@ -29,8 +29,8 @@ determinant ψ(x). #+begin_src c :tangle (eval h_private_type) -#ifndef QMCKL_MO_HPT -#define QMCKL_MO_HPT +#ifndef QMCKL_DETERMINANT_HPT +#define QMCKL_DETERMINANT_HPT #include #+end_src @@ -90,9 +90,9 @@ int main() { |-----------------+-------------------------------+------------------------------------| | ~type~ | ~char~ | α (~'A'~) or β (~'B'~) determinant | - | ~walk_num~ | ~int64_t~ | Number of walkers | - | ~det_num~ | ~int64_t~ | Number of determinants per walker | - | ~fermi_num~ | ~int64_t~ | Number of number of fermions | + | ~walk_num~ | ~int64_t~ | Number of walkers | + | ~det_num~ | ~int64_t~ | Number of determinants per walker | + | ~fermi_num~ | ~int64_t~ | Number of number of fermions | | ~mo_index_list~ | ~mo_index[walk_num][det_num]~ | Index of MOs for each walker | Computed data: @@ -101,7 +101,7 @@ int main() { | ~det_matrix_list~ | ~[walk_num][det_num][mo_num][fermi_num]~ | The slater matrix for each determinant of each walker. | |-------------------+------------------------------------------+----------------------------------------------------------------------------------------| | ~det_vgl~ | ~[5][walk_num][det_num]~ | Value, gradients, Laplacian of the MOs at electron positions | - | ~det_vgl_date~ | ~int64_t~ | Late modification date of Value, gradients, Laplacian of the MOs at electron positions | + | ~det_vgl_date~ | ~int64_t~ | Late modification date of Value, gradients, Laplacian of the MOs at electron positions | |-------------------+------------------------------------------+----------------------------------------------------------------------------------------| ** Data structure @@ -144,12 +144,12 @@ int64_t* qmckl_get_determinant_mo_index_list (const qmckl_context context function returns ~true~. #+begin_src c :comments org :tangle (eval h_func) -bool qmckl_mo_basis_provided (const qmckl_context context); +bool qmckl_determinant_provided (const qmckl_context context); #+end_src #+NAME:post #+begin_src c :exports none -if ( (ctx->mo_basis.uninitialized & mask) != 0) { +if ( (ctx->det.uninitialized & mask) != 0) { return NULL; } #+end_src @@ -167,12 +167,12 @@ char qmckl_get_determinant_type (const qmckl_context context) { int32_t mask = 1; - if ( (ctx->determinant.uninitialized & mask) != 0) { + if ( (ctx->det.uninitialized & mask) != 0) { return (char) 0; } - assert (ctx->determinant.type != (char) 0); - return ctx->determinant.type; + assert (ctx->det.type != (char) 0); + return ctx->det.type; } int64_t qmckl_get_determinant_walk_num (const qmckl_context context) { @@ -185,12 +185,12 @@ int64_t qmckl_get_determinant_walk_num (const qmckl_context context) { int32_t mask = 1 << 1; - if ( (ctx->determinant.uninitialized & mask) != 0) { + if ( (ctx->det.uninitialized & mask) != 0) { return (int64_t) 0; } - assert (ctx->determinant.walk_num > (int64_t) 0); - return ctx->determinant.walk_num; + assert (ctx->det.walk_num > (int64_t) 0); + return ctx->det.walk_num; } int64_t qmckl_get_determinant_det_num (const qmckl_context context) { @@ -203,12 +203,12 @@ int64_t qmckl_get_determinant_det_num (const qmckl_context context) { int32_t mask = 1 << 2; - if ( (ctx->determinant.uninitialized & mask) != 0) { + if ( (ctx->det.uninitialized & mask) != 0) { return (int64_t) 0; } - assert (ctx->determinant.det_num > (int64_t) 0); - return ctx->determinant.det_num; + assert (ctx->det.det_num > (int64_t) 0); + return ctx->det.det_num; } int64_t qmckl_get_determinant_fermi_num (const qmckl_context context) { @@ -221,12 +221,12 @@ int64_t qmckl_get_determinant_fermi_num (const qmckl_context context) { int32_t mask = 1 << 3; - if ( (ctx->determinant.uninitialized & mask) != 0) { + if ( (ctx->det.uninitialized & mask) != 0) { return (int64_t) 0; } - assert (ctx->determinant.fermi_num > (int64_t) 0); - return ctx->determinant.fermi_num; + assert (ctx->det.fermi_num > (int64_t) 0); + return ctx->det.fermi_num; } int64_t* qmckl_get_determinant_mo_index_list (const qmckl_context context) { @@ -239,12 +239,12 @@ int64_t* qmckl_get_determinant_mo_index_list (const qmckl_context context) { int32_t mask = 1 << 4; - if ( (ctx->determinant.uninitialized & mask) != 0) { + if ( (ctx->det.uninitialized & mask) != 0) { return (int64_t) 0; } - assert (ctx->determinant.mo_index_list != NULL); - return ctx->determinant.mo_index_list; + assert (ctx->det.mo_index_list != NULL); + return ctx->det.mo_index_list; } #+end_src @@ -295,7 +295,7 @@ qmckl_exit_code qmckl_set_determinant_type(qmckl_context context, const char t) } int32_t mask = 1; - ctx->determinant.type = t; + ctx->det.type = t; <> } @@ -311,7 +311,7 @@ qmckl_exit_code qmckl_set_determinant_walk_num(qmckl_context context, const int6 } int32_t mask = 1 << 1; - ctx->determinant.walk_num = walk_num; + ctx->det.walk_num = walk_num; <> } @@ -327,7 +327,7 @@ qmckl_exit_code qmckl_set_determinant_det_num(qmckl_context context, const int64 } int32_t mask = 1 << 2; - ctx->determinant.det_num = det_num; + ctx->det.det_num = det_num; <> } @@ -343,7 +343,7 @@ qmckl_exit_code qmckl_set_determinant_fermi_num(qmckl_context context, const int } int32_t mask = 1 << 3; - ctx->determinant.fermi_num = fermi_num; + ctx->det.fermi_num = fermi_num; <> } @@ -353,8 +353,8 @@ qmckl_exit_code qmckl_set_determinant_mo_index_list(qmckl_context context, cons int32_t mask = 1 << 4; - if (ctx->determinant.mo_index_list != NULL) { - qmckl_exit_code rc = qmckl_free(context, ctx->determinant.mo_index_list); + if (ctx->det.mo_index_list != NULL) { + qmckl_exit_code rc = qmckl_free(context, ctx->det.mo_index_list); if (rc != QMCKL_SUCCESS) { return qmckl_failwith( context, rc, "qmckl_set_determinant_mo_index_list", @@ -363,7 +363,7 @@ qmckl_exit_code qmckl_set_determinant_mo_index_list(qmckl_context context, cons } qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; - mem_info.size = ctx->determinant.walk_num * ctx->determinant.det_num * sizeof(int64_t); + mem_info.size = ctx->det.walk_num * ctx->det.det_num * sizeof(int64_t); int64_t* new_array = (int64_t*) qmckl_malloc(context, mem_info); if (new_array == NULL) { return qmckl_failwith( context, @@ -374,7 +374,7 @@ qmckl_exit_code qmckl_set_determinant_mo_index_list(qmckl_context context, cons memcpy(new_array, mo_index_list, mem_info.size); - ctx->determinant.mo_index_list = new_array; + ctx->det.mo_index_list = new_array; <> } @@ -405,7 +405,7 @@ qmckl_exit_code qmckl_finalize_determinant(qmckl_context context) { *** Get #+NAME: qmckl_get_determinant_det_vgl_args - | ~qmckl_context~ | ~context~ | in | Global state | + | ~qmckl_context~ | ~context~ | in | Global state | | ~double~ | ~det_vgl[5][walk_num][det_num]~ | out | Value, gradients and Laplacian of the MOs | #+begin_src c :comments org :tangle (eval h_func) :noweb yes @@ -413,7 +413,7 @@ qmckl_exit_code qmckl_get_determinant_det_vgl(qmckl_context context, double* con #+end_src #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none -qmckl_exit_code qmckl_get_determinant_det_vgl(qmckl_context context, double * const det_vgl) +qmckl_exit_code qmckl_get_determinant_det_vgl(qmckl_context context, double * const det_vgl) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return QMCKL_NULL_CONTEXT; @@ -449,26 +449,6 @@ qmckl_exit_code qmckl_get_determinant_det_vgl(qmckl_context context, double * co double* const det_vgl ); #+end_src - #+CALL: generate_c_interface(table=qmckl_get_determinant_det_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_get_determinant_det_vgl")) - - #+RESULTS: - #+begin_src f90 :tangle (eval f) :comments org :exports none - integer(c_int32_t) function qmckl_compute_get_determinant_det_vgl & - (context, det_vgl) & - bind(C) result(info) - - use, intrinsic :: iso_c_binding - implicit none - - integer (c_int64_t) , intent(in) , value :: context - real (c_double ) , intent(out) :: det_vgl(det_num,walk_num,5) - - integer(c_int32_t), external :: qmckl_compute_get_determinant_det_vgl_f - info = qmckl_compute_get_determinant_det_vgl_f & - (context, det_vgl) - - end function qmckl_compute_get_determinant_det_vgl - #+end_src *** Provide *** Compute *** Test