#+TITLE: Electrons #+SETUPFILE: ../docs/theme.setup #+INCLUDE: ../tools/lib.org In conventional QMC simulations, up-spin and down-spin electrons are different. The ~electron~ data structure contains the number of up-spin and down-spin electrons, and the electron coordinates. * 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_ELECTRON_HPT #define QMCKL_ELECTRON_HPT #include #+end_src #+begin_src c :tangle (eval c_test) :noweb yes #include "qmckl.h" #include "munit.h" MunitResult test_<>() { qmckl_context context; context = qmckl_context_create(); #+end_src #+begin_src c :tangle (eval c) #include #include #include #include #include #include #include #include "qmckl_error_type.h" #include "qmckl_context_type.h" #include "qmckl_context_private_type.h" #include "qmckl_memory_private_type.h" #include "qmckl_error_func.h" #include "qmckl_memory_private_func.h" #include "qmckl_memory_func.h" #include "qmckl_context_func.h" #include "qmckl_electron_private_func.h" #+end_src * Context The following data stored in the context: | ~uninitialized~ | int32_t | Keeps bit set for uninitialized data | | ~num~ | int64_t | Total number of electrons | | ~up_num~ | int64_t | Number of up-spin electrons | | ~down_num~ | int64_t | Number of down-spin electrons | | ~walk_num~ | int64_t | Number of walkers | | ~provided~ | bool | If true, ~electron~ is valid | | ~coord_new~ | double[walk_num][3][num] | New set of electron coordinates | | ~coord_old~ | double[walk_num][3][num] | Old set of electron coordinates | | ~coord_new_date~ | uint64_t | Last modification date of the coordinates | | ~ee_distance~e | double[walk_num][num][num] | Electron-electron distances | | ~ee_distance_date~ | uint64_t | Last modification date of the electron-electron distances | ** Data structure #+begin_src c :comments org :tangle (eval h_private_type) typedef struct qmckl_electron_struct { int64_t num; int64_t up_num; int64_t down_num; int64_t walk_num; int64_t coord_new_date; int64_t ee_distance_date; double* coord_new; double* coord_old; double* ee_distance; int32_t uninitialized; bool provided; } qmckl_electron_struct; #+end_src The ~uninitialized~ integer contains one bit set to one for each initialization function which has not bee called. It becomes equal to zero after all initialization functions have been called. The struct is then initialized and ~provided == true~. ** Access functions #+begin_src c :comments org :tangle (eval h_private_func) :exports none int64_t qmckl_get_electron_num (const qmckl_context context); int64_t qmckl_get_electron_up_num (const qmckl_context context); int64_t qmckl_get_electron_down_num (const qmckl_context context); int64_t qmckl_get_electron_walk_num (const qmckl_context context); double* qmckl_get_electron_coord_new (const qmckl_context context); double* qmckl_get_electron_coord_old (const qmckl_context context); #+end_src When all the data relative to electrons have been set, the following function returns ~true~. #+begin_src c :comments org :tangle (eval h_func) bool qmckl_electron_provided (const qmckl_context context); #+end_src #+NAME:post #+begin_src c :exports none if ( (ctx->electron.uninitialized & mask) != 0) { return NULL; } #+end_src #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none int64_t qmckl_get_electron_num (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->electron.uninitialized & mask) != 0) { return (int64_t) 0; } assert (ctx->electron.num > (int64_t) 0); return ctx->electron.num; } int64_t qmckl_get_electron_up_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->electron.uninitialized & mask) != 0) { return (int64_t) 0; } assert (ctx->electron.up_num > (int64_t) 0); return ctx->electron.up_num; } int64_t qmckl_get_electron_down_num (const qmckl_context context) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return (int64_t) 0; } qmckl_context_struct* const ctx = (qmckl_context_struct* const) context; assert (ctx != NULL); int32_t mask = 1 << 2; if ( (ctx->electron.uninitialized & mask) != 0) { return (int64_t) 0; } assert (ctx->electron.down_num >= (int64_t) 0); return ctx->electron.down_num; } int64_t qmckl_get_electron_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 << 3; if ( (ctx->electron.uninitialized & mask) != 0) { return (int64_t) 0; } assert (ctx->electron.walk_num > (int64_t) 0); return ctx->electron.walk_num; } bool qmckl_electron_provided(const qmckl_context context) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return false; } qmckl_context_struct* const ctx = (qmckl_context_struct* const) context; assert (ctx != NULL); return ctx->electron.provided; } #+end_src ** Initialization functions To set the data relative to the electrons in the context, the following functions need to be called. When the data structure is initialized, the ~coord_new~ and ~coord_old~ arrays are both allocated. #+begin_src c :comments org :tangle (eval h_func) qmckl_exit_code qmckl_set_electron_num (qmckl_context context, const int64_t up_num, const int64_t down_num); qmckl_exit_code qmckl_set_electron_walk_num (qmckl_context context, const int64_t walk_num); qmckl_exit_code qmckl_set_electron_coord (qmckl_context context, const double* coord); #+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->electron.uninitialized &= ~mask; ctx->electron.provided = (ctx->electron.uninitialized == 0); if (ctx->electron.provided) { if (ctx->electron.coord_new != NULL) { qmckl_free(context, ctx->electron.coord_new); ctx->electron.coord_new = NULL; } if (ctx->electron.coord_old != NULL) { qmckl_free(context, ctx->electron.coord_old); ctx->electron.coord_old = NULL; } qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; mem_info.size = ctx->electron.num * ctx->electron.walk_num * 3 * sizeof(double); double* coord_new = (double*) qmckl_malloc(context, mem_info); if (coord_new == NULL) { return qmckl_failwith( context, QMCKL_ALLOCATION_FAILED, "qmckl_set_electron_num", NULL); } ctx->electron.coord_new = coord_new; double* coord_old = (double*) qmckl_malloc(context, mem_info); if (coord_old == NULL) { return qmckl_failwith( context, QMCKL_ALLOCATION_FAILED, "qmckl_set_electron_num", NULL); } ctx->electron.coord_old = coord_old; } return QMCKL_SUCCESS; #+end_src To set the number of electrons, we give the number of up-spin and down-spin electrons to the context and we set the number of walkers. #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none qmckl_exit_code qmckl_set_electron_num(qmckl_context context, const int64_t up_num, const int64_t down_num) { <> if (up_num <= 0) { return qmckl_failwith( context, QMCKL_INVALID_ARG_2, "qmckl_set_electron_num", "up_num <= 0"); } if (down_num <= 0) { return qmckl_failwith( context, QMCKL_INVALID_ARG_3, "qmckl_set_electron_num", "down_num <= 0"); } int32_t mask = 1; ctx->electron.up_num = up_num; ctx->electron.down_num = down_num; ctx->electron.num = up_num + down_num; <> } #+end_src #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none qmckl_exit_code qmckl_set_electron_walk_num(qmckl_context context, const int64_t walk_num) { <> if (walk_num <= 0) { return qmckl_failwith( context, QMCKL_INVALID_ARG_2, "qmckl_set_electron_walk_num", "walk_num <= 0"); } int32_t mask = 2; ctx->electron.walk_num = walk_num; <> } #+end_src The following function sets the electron coordinates of all the walkers. When this is done, the pointers to the old and new sets of coordinates are swapped, and the new coordinates are overwritten. This can be done only when the data relative to electrons have been set. #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none qmckl_exit_code qmckl_set_electron_coord(qmckl_context context, const double* coord) { <> const int64_t num = qmckl_get_electron_num(context); if (num == 0L) { return qmckl_failwith( context, QMCKL_FAILURE, "qmckl_set_electron_coord", "num is not set"); } const int64_t walk_num = qmckl_get_electron_walk_num(context); if (walk_num == 0L) { return qmckl_failwith( context, QMCKL_FAILURE, "qmckl_set_electron_coord", "walk_num is not set"); } /* If num and walk_num are set, the arrays should be allocated */ assert (ctx->electron.coord_old != NULL); assert (ctx->electron.coord_new != NULL); /* Increment the date of the context */ ctx->date += 1UL; /* Swap pointers */ double * swap; swap = ctx->electron.coord_old; ctx->electron.coord_old = ctx->electron.coord_new; ctx->electron.coord_new = swap; memcpy(ctx->electron.coord_new, coord, walk_num * num * 3 * sizeof(double)); ctx->electron.coord_new_date = ctx->date; return QMCKL_SUCCESS; } #+end_src ** Test #+begin_src c :tangle (eval c_test) /* Reference input data */ #define up_num ((int64_t) 3) #define down_num ((int64_t) 2) #define walk_num ((int64_t) 2) #define num (up_num+down_num) double coord[walk_num*3*num] = { 7.303633091022677881e+00, 1.375868694453235719e+01, 1.167371490471771217e-01, 4.547755371567960836e+00, 3.245907105524011182e+00, 2.410764357550297110e-01, 5.932816068137344523e+00, 1.491671465549257469e+01, 3.825374039119375236e-01, 7.347336142660052083e+00, 1.341946976062362129e+00, 1.648917914228352322e+00, 5.735221530102248444e+00, 1.064667491680036271e+01, 4.227201772236627297e-01, 8.099550978782254163e+00, 6.861498941099086757e+00, 4.015884841159429036e-02, 1.014757367558326173e+01, 5.219335322173662917e+00, 5.037004126899931322e-02, 1.484094322159507051e+01, 9.777903829455864226e+00, 5.243007994024882767e-02, 9.081723054990456845e+00, 5.499568496038920173e+00, 2.910446438899221347e-02, 2.583154239492383653e+00, 1.442282811294904432e+00, 6.387191629878670451e-02 }; /* --- */ qmckl_exit_code rc; munit_assert(!qmckl_electron_provided(context)); rc = qmckl_set_electron_num (context, up_num, down_num); munit_assert_int64(rc, ==, QMCKL_SUCCESS); munit_assert(!qmckl_electron_provided(context)); rc = qmckl_set_electron_walk_num (context, walk_num); munit_assert_int64(rc, ==, QMCKL_SUCCESS); munit_assert(qmckl_electron_provided(context)); rc = qmckl_set_electron_coord (context, coord); munit_assert_int64(rc, ==, QMCKL_SUCCESS); #+end_src * Computation The computed data is stored in the context so that it can be reused by different kernels. To ensure that the data is valid, for each computed data the date of the context is stored when it is computed. To know if some data needs to be recomputed, we check if the date of the dependencies are more recent than the date of the data to compute. If it is the case, then the data is recomputed and the current date is stored. ** Electron-electron distances *** Get #+begin_src c :comments org :tangle (eval h_func) :noweb yes qmckl_exit_code qmckl_get_electron_ee_distance(qmckl_context context, double* distance); #+end_src #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none qmckl_exit_code qmckl_get_electron_ee_distance(qmckl_context context, double* distance) { /* Check input parameters */ if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return (char) 0; } qmckl_exit_code rc = qmckl_provide_ee_distance(context); if (rc != QMCKL_SUCCESS) return rc; qmckl_context_struct* const ctx = (qmckl_context_struct* const) context; assert (ctx != NULL); size_t sze = ctx->electron.num * ctx->electron.num * ctx->electron.walk_num; memcpy(distance, ctx->electron.ee_distance, sze * sizeof(double)); return QMCKL_SUCCESS; } #+end_src *** Provide :noexport: #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none qmckl_exit_code qmckl_provide_ee_distance(qmckl_context context); #+end_src #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none qmckl_exit_code qmckl_provide_ee_distance(qmckl_context context) { /* Check input parameters */ if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return (char) 0; } qmckl_context_struct* const ctx = (qmckl_context_struct* const) context; assert (ctx != NULL); /* Compute if necessary */ if (ctx->electron.coord_new_date > ctx->electron.ee_distance_date) { fprintf(stderr, "%10ld: provide ee_distance", ctx->date); /* Allocate array */ if (ctx->electron.ee_distance == NULL) { qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; mem_info.size = ctx->electron.num * ctx->electron.num * ctx->electron.walk_num * sizeof(double); double* ee_distance = (double*) qmckl_malloc(context, mem_info); if (ee_distance == NULL) { return qmckl_failwith( context, QMCKL_ALLOCATION_FAILED, "qmckl_ee_distance", NULL); } ctx->electron.ee_distance = ee_distance; } qmckl_exit_code rc = qmckl_compute_ee_distance(context, ctx->electron.num, ctx->electron.walk_num, ctx->electron.coord_new, ctx->electron.ee_distance); if (rc != QMCKL_SUCCESS) { return rc; } ctx->electron.ee_distance_date = ctx->date; } return QMCKL_SUCCESS; } #+end_src *** Compute :PROPERTIES: :Name: qmckl_compute_ee_distance :CRetType: qmckl_exit_code :FRetType: qmckl_exit_code :END: #+NAME: qmckl_ee_distance_args | qmckl_context | context | in | Global state | | int64_t | elec_num | in | Number of electrons | | int64_t | walk_num | in | Number of walkers | | double | coord[walk_num][3][elec_num] | in | Electron coordinates | | double | ee_distance[walk_num][elec_num][elec_num] | out | Electron-electron distances | #+begin_src f90 :comments org :tangle (eval f) :noweb yes integer function qmckl_compute_ee_distance_f(context, elec_num, walk_num, coord, ee_distance) & result(info) use qmckl implicit none integer(qmckl_context), intent(in) :: context integer*8 , intent(in) :: elec_num integer*8 , intent(in) :: walk_num double precision , intent(in) :: coord(elec_num,3,walk_num) double precision , intent(out) :: ee_distance(elec_num,elec_num,walk_num) integer*8 :: k info = QMCKL_SUCCESS if (context == QMCKL_NULL_CONTEXT) then info = QMCKL_INVALID_CONTEXT return endif if (elec_num <= 0) then info = QMCKL_INVALID_ARG_2 return endif if (walk_num <= 0) then info = QMCKL_INVALID_ARG_3 return endif !$OMP PARALLEL DO DEFAULT(NONE) & !$OMP SHARED(elec_num, walk_num, coord, ee_distance) !$OMP PRIVATE(k) do k=1,walk_num info = qmckl_distance(context, 'T', 'T', elec_num, elec_num, & coord(1,1,k), elec_num, & coord(1,1,k), elec_num, & ee_distance(1,1,k), elec_num) end do !$OMP END PARALLEL DO end function qmckl_compute_ee_distance_f #+end_src #+begin_src c :tangle (eval h_private_func) :comments org :exports none qmckl_exit_code qmckl_compute_ee_distance ( const qmckl_context context, const int64_t elec_num, const int64_t walk_num, const double* coord, double* const ee_distance ); #+end_src #+CALL: generate_c_interface(table=qmckl_ee_distance_args,rettyp=get_value("CRetType"),fname=get_value("Name")) #+RESULTS: #+begin_src f90 :tangle (eval f) :comments org :exports none integer(c_int32_t) function qmckl_compute_ee_distance & (context, elec_num, walk_num, coord, ee_distance) & 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 :: elec_num integer (c_int64_t) , intent(in) , value :: walk_num real (c_double ) , intent(in) :: coord(elec_num,3,walk_num) real (c_double ) , intent(out) :: ee_distance(elec_num,elec_num,walk_num) integer(c_int32_t), external :: qmckl_compute_ee_distance_f info = qmckl_compute_ee_distance_f & (context, elec_num, walk_num, coord, ee_distance) end function qmckl_compute_ee_distance #+end_src *** Test #+begin_src c :tangle (eval c_test) /* Reference input data */ munit_assert(qmckl_electron_provided(context)); double distance[walk_num*num*num]; rc = qmckl_get_electron_ee_distance(context, distance); rc = qmckl_get_electron_ee_distance(context, distance); munit_assert_double(distance[0], ==, 0.); munit_assert_double(distance[1], ==, distance[num]); munit_assert_double_equal(distance[1], 8.6114953086801, 12); #+end_src * End of files :noexport: #+begin_src c :tangle (eval h_private_type) #endif #+end_src *** Test #+begin_src c :tangle (eval c_test) if (qmckl_context_destroy(context) != QMCKL_SUCCESS) return QMCKL_FAILURE; return MUNIT_OK; } #+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 #+RESULTS: | | color | | | listings | # -*- mode: org -*- # vim: syntax=c