From 4bcb9b980cd0523f2fa3c3f32903eb5859076c99 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 10 Jun 2021 22:57:59 +0200 Subject: [PATCH] Implemented AO primitives --- org/qmckl_ao.org | 902 ++++++++++++++++++++++++++++++----------- org/qmckl_context.org | 32 +- org/qmckl_electron.org | 199 +++++---- org/qmckl_nucleus.org | 95 +++-- 4 files changed, 855 insertions(+), 373 deletions(-) diff --git a/org/qmckl_ao.org b/org/qmckl_ao.org index f360291..abdb227 100644 --- a/org/qmckl_ao.org +++ b/org/qmckl_ao.org @@ -56,6 +56,7 @@ gradients and Laplacian of the atomic basis functions. #include "config.h" #endif +#include #include "chbrclf.h" int main() { @@ -83,31 +84,38 @@ int main() { #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" #+end_src * Context The following arrays are stored in the context: - |----------------------+---------------+----------------------------------------------------------------------| - | ~type~ | | Gaussian (~'G'~) or Slater (~'S'~) | - | ~shell_num~ | | Number of shells | - | ~prim_num~ | | Total number of primitives | - | ~nucleus_index~ | ~[nucl_num]~ | Index of the first shell of each nucleus | - | ~shell_ang_mom~ | ~[shell_num]~ | Angular momentum of each shell | - | ~shell_prim_num~ | ~[shell_num]~ | Number of primitives in each shell | - | ~shell_prim_index~ | ~[shell_num]~ | Address of the first primitive of each shell in the ~EXPONENT~ array | - | ~shell_factor~ | ~[shell_num]~ | Normalization factor for each shell | - | ~exponent~ | ~[prim_num]~ | Array of exponents | - | ~coefficient~ | ~[prim_num]~ | Array of coefficients | - | ~prim_factor~ | ~[prim_num]~ | Normalization factors of the primtives | - |----------------------+---------------+----------------------------------------------------------------------| - | ~nucl_shell_index~ | ~[nucl_num]~ | Index of the first shell for each nucleus | - | ~exponent_sorted~ | ~[prim_num]~ | Array of exponents for sorted primitives | - | ~coeff_norm_sorted~ | ~[prim_num]~ | Array of normalized coefficients for sorted primitives | - | ~prim_factor_sorted~ | ~[prim_num]~ | Normalization factors of the sorted primtives | - | ~nuclear_radius~ | ~[nucl_num]~ | Distance beyond which all the AOs are zero | - |----------------------+---------------+----------------------------------------------------------------------| + |--------------------+---------------+----------------------------------------------------------------------| + | ~type~ | | Gaussian (~'G'~) or Slater (~'S'~) | + | ~shell_num~ | | Number of shells | + | ~prim_num~ | | Total number of primitives | + | ~nucleus_index~ | ~[nucl_num]~ | Index of the first shell of each nucleus | + | ~shell_ang_mom~ | ~[shell_num]~ | Angular momentum of each shell | + | ~shell_prim_num~ | ~[shell_num]~ | Number of primitives in each shell | + | ~shell_prim_index~ | ~[shell_num]~ | Address of the first primitive of each shell in the ~EXPONENT~ array | + | ~shell_factor~ | ~[shell_num]~ | Normalization factor for each shell | + | ~exponent~ | ~[prim_num]~ | Array of exponents | + | ~coefficient~ | ~[prim_num]~ | Array of coefficients | + | ~prim_factor~ | ~[prim_num]~ | Normalization factors of the primtives | + + Computed data + |----------------------+-------------------------------------+-----------------------------------------------------------------------------------------------| + | ~nucleus_prim_index~ | ~[nucl_num]~ | Index of the first primitive for each nucleus | + | ~primitive_vgl~ | ~[prim_num][5][walk_num][elec_num]~ | Value, gradients, Laplacian of the primitives at electron positions | + | ~primitive_vgl_date~ | ~uint64_t~ | Late modification date of Value, gradients, Laplacian of the primitives at electron positions | + |----------------------+-------------------------------------+-----------------------------------------------------------------------------------------------| + | ~nucl_shell_index~ | ~[nucl_num]~ | Index of the first shell for each nucleus | + | ~exponent_sorted~ | ~[prim_num]~ | Array of exponents for sorted primitives | + | ~coeff_norm_sorted~ | ~[prim_num]~ | Array of normalized coefficients for sorted primitives | + | ~prim_factor_sorted~ | ~[prim_num]~ | Normalization factors of the sorted primtives | + | ~nuclear_radius~ | ~[nucl_num]~ | Distance beyond which all the AOs are zero | For H_2 with the following basis set, @@ -168,21 +176,51 @@ typedef struct qmckl_ao_basis_struct { int64_t * nucleus_shell_num; int32_t * shell_ang_mom; int64_t * shell_prim_num; + int64_t * nucleus_prim_index; int64_t * shell_prim_index; double * shell_factor; double * exponent ; double * coefficient ; double * prim_factor ; + double * primitive_vgl; + int64_t primitive_vgl_date; bool provided; char type; } qmckl_ao_basis_struct; #+end_src The ~uninitialized~ integer contains one bit set to one for each - initialization function which has not bee called. It becomes equal + 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. + #+begin_src c :comments org :tangle (eval h_private_func) +qmckl_exit_code qmckl_init_ao_basis(qmckl_context context); + #+end_src + + #+begin_src c :comments org :tangle (eval c) +qmckl_exit_code qmckl_init_ao_basis(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); + + ctx->ao_basis.uninitialized = (1 << 12) - 1; + + /* Default values */ + /* ctx->ao_basis. + ,*/ + + return QMCKL_SUCCESS; +} + #+end_src + + ** Access functions #+begin_src c :comments org :tangle (eval h_private_func) :exports none @@ -489,6 +527,10 @@ qmckl_context_struct* const ctx = (qmckl_context_struct* const) context; #+begin_src c :exports none ctx->ao_basis.uninitialized &= ~mask; ctx->ao_basis.provided = (ctx->ao_basis.uninitialized == 0); +if (ctx->ao_basis.provided) { + qmckl_exit_code rc_ = qmckl_finalize_basis(context); + if (rc_ != QMCKL_SUCCESS) return rc_; + } return QMCKL_SUCCESS; #+end_src @@ -941,9 +983,7 @@ qmckl_exit_code qmckl_set_ao_basis_prim_factor(qmckl_context context, const dou all the primitives are zero up to the numerical accuracy defined in the context. - # TODO : sort the basis set here - - #+begin_src c :comments org :tangle (eval h_private_type) :noweb yes :exports none + #+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 @@ -962,7 +1002,27 @@ qmckl_exit_code qmckl_finalize_basis(qmckl_context context) { rc = qmckl_get_nucleus_num(context, &nucl_num); if (rc != QMCKL_SUCCESS) return rc; + + /* nucleus_prim_index */ + qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; + mem_info.size = (ctx->nucleus.num + (int64_t) 1) * sizeof(int64_t); + + ctx->ao_basis.nucleus_prim_index = (int64_t*) qmckl_malloc(context, mem_info); + + if (ctx->ao_basis.nucleus_prim_index == NULL) { + return qmckl_failwith( context, + QMCKL_ALLOCATION_FAILED, + "qmckl_nucleus_prim_index", + NULL); + } + + for (int64_t i=0 ; iao_basis.nucleus_index[i]; + ctx->ao_basis.nucleus_prim_index[i] = ctx->ao_basis.shell_prim_index[shell_idx]; + } + ctx->ao_basis.nucleus_prim_index[nucl_num] = ctx->ao_basis.prim_num; + /* TODO : sort the basis set here */ return QMCKL_SUCCESS; } @@ -973,6 +1033,23 @@ qmckl_exit_code qmckl_finalize_basis(qmckl_context context) { ** Test :noexport: #+begin_src c :tangle (eval c_test) :exports none :exports none +const int64_t nucl_num = chbrclf_nucl_num; +const double* nucl_charge = chbrclf_charge; +const double* nucl_coord = &(chbrclf_nucl_coord[0][0]); + +qmckl_exit_code rc; +rc = qmckl_set_nucleus_num (context, nucl_num); +assert(rc == QMCKL_SUCCESS); + +rc = qmckl_set_nucleus_coord (context, 'T', &(nucl_coord[0])); +assert(rc == QMCKL_SUCCESS); + +rc = qmckl_set_nucleus_charge(context, nucl_charge); +assert(rc == QMCKL_SUCCESS); + +assert(qmckl_nucleus_provided(context)); + + const int64_t shell_num = chbrclf_shell_num; const int64_t prim_num = chbrclf_prim_num; const int64_t * nucleus_index = &(chbrclf_basis_nucleus_index[0]); @@ -987,8 +1064,6 @@ const double * prim_factor = &(chbrclf_basis_prim_factor[0]); char typ = 'G'; -qmckl_exit_code rc; - assert(!qmckl_ao_basis_provided(context)); rc = qmckl_set_ao_basis_type (context, typ); @@ -1040,9 +1115,568 @@ assert(rc == QMCKL_SUCCESS); assert(qmckl_ao_basis_provided(context)); #+end_src + +* Radial part +** General functions for Gaussian basis functions + ~qmckl_ao_gaussian_vgl~ computes the values, gradients and + Laplacians at a given point of ~n~ Gaussian functions centered at + the same point: + + \[ v_i = \exp(-a_i |X-R|^2) \] + \[ \nabla_x v_i = -2 a_i (X_x - R_x) v_i \] + \[ \nabla_y v_i = -2 a_i (X_y - R_y) v_i \] + \[ \nabla_z v_i = -2 a_i (X_z - R_z) v_i \] + \[ \Delta v_i = a_i (4 |X-R|^2 a_i - 6) v_i \] + + |--------------+--------+------------------------------------------------------| + | ~context~ | input | Global state | + | ~X(3)~ | input | Array containing the coordinates of the points | + | ~R(3)~ | input | Array containing the x,y,z coordinates of the center | + | ~n~ | input | Number of computed Gaussians | + | ~A(n)~ | input | Exponents of the Gaussians | + | ~VGL(ldv,5)~ | output | Value, gradients and Laplacian of the Gaussians | + | ~ldv~ | input | Leading dimension of array ~VGL~ | + |--------------+--------+------------------------------------------------------| + + Requirements + + - ~context~ is not 0 + - ~n~ > 0 + - ~ldv~ >= 5 + - ~A(i)~ > 0 for all ~i~ + - ~X~ is allocated with at least $3 \times 8$ bytes + - ~R~ is allocated with at least $3 \times 8$ bytes + - ~A~ is allocated with at least $n \times 8$ bytes + - ~VGL~ is allocated with at least $n \times 5 \times 8$ bytes + + #+begin_src c :tangle (eval h_func) +qmckl_exit_code +qmckl_ao_gaussian_vgl(const qmckl_context context, + const double *X, + const double *R, + const int64_t *n, + const int64_t *A, + const double *VGL, + const int64_t ldv); + #+end_src + + #+begin_src f90 :tangle (eval f) +integer function qmckl_ao_gaussian_vgl_f(context, X, R, n, A, VGL, ldv) result(info) + use qmckl + implicit none + integer*8 , intent(in) :: context + real*8 , intent(in) :: X(3), R(3) + integer*8 , intent(in) :: n + real*8 , intent(in) :: A(n) + real*8 , intent(out) :: VGL(ldv,5) + integer*8 , intent(in) :: ldv + + integer*8 :: i,j + real*8 :: Y(3), r2, t, u, v + + info = QMCKL_SUCCESS + + if (context == QMCKL_NULL_CONTEXT) then + info = QMCKL_INVALID_CONTEXT + return + endif + + if (n <= 0) then + info = QMCKL_INVALID_ARG_4 + return + endif + + if (ldv < n) then + info = QMCKL_INVALID_ARG_7 + return + endif + + + do i=1,3 + Y(i) = X(i) - R(i) + end do + r2 = Y(1)*Y(1) + Y(2)*Y(2) + Y(3)*Y(3) + + do i=1,n + VGL(i,1) = dexp(-A(i) * r2) + end do + + do i=1,n + VGL(i,5) = A(i) * VGL(i,1) + end do + + t = -2.d0 * ( X(1) - R(1) ) + u = -2.d0 * ( X(2) - R(2) ) + v = -2.d0 * ( X(3) - R(3) ) + + do i=1,n + VGL(i,2) = t * VGL(i,5) + VGL(i,3) = u * VGL(i,5) + VGL(i,4) = v * VGL(i,5) + end do + + t = 4.d0 * r2 + do i=1,n + VGL(i,5) = (t * A(i) - 6.d0) * VGL(i,5) + end do + +end function qmckl_ao_gaussian_vgl_f + #+end_src + + #+begin_src f90 :tangle (eval f) :exports none +integer(c_int32_t) function qmckl_ao_gaussian_vgl(context, X, R, n, A, VGL, ldv) & + bind(C) result(info) + use, intrinsic :: iso_c_binding + implicit none + integer (c_int64_t) , intent(in) , value :: context + real (c_double) , intent(in) :: X(3), R(3) + integer (c_int64_t) , intent(in) , value :: n + real (c_double) , intent(in) :: A(n) + real (c_double) , intent(out) :: VGL(ldv,5) + integer (c_int64_t) , intent(in) , value :: ldv + + integer, external :: qmckl_ao_gaussian_vgl_f + info = qmckl_ao_gaussian_vgl_f(context, X, R, n, A, VGL, ldv) +end function qmckl_ao_gaussian_vgl + #+end_src + + #+begin_src f90 :tangle (eval fh_func) :exports none + interface + integer(c_int32_t) function qmckl_ao_gaussian_vgl(context, X, R, n, A, VGL, ldv) & + bind(C) + use, intrinsic :: iso_c_binding + integer (c_int64_t) , intent(in) , value :: context + integer (c_int64_t) , intent(in) , value :: ldv + integer (c_int64_t) , intent(in) , value :: n + real (c_double) , intent(in) :: X(3), R(3), A(n) + real (c_double) , intent(out) :: VGL(ldv,5) + end function qmckl_ao_gaussian_vgl + end interface + #+end_src + + # Test + #+begin_src f90 :tangle (eval f_test) +integer(c_int32_t) function test_qmckl_ao_gaussian_vgl(context) bind(C) + use qmckl + implicit none + + integer(c_int64_t), intent(in), value :: context + + integer*8 :: n, ldv, j, i + double precision :: X(3), R(3), Y(3), r2 + double precision, allocatable :: VGL(:,:), A(:) + double precision :: epsilon + + epsilon = qmckl_get_numprec_epsilon(context) + + X = (/ 1.1 , 2.2 , 3.3 /) + R = (/ 0.1 , 1.2 , -2.3 /) + Y(:) = X(:) - R(:) + r2 = Y(1)**2 + Y(2)**2 + Y(3)**2 + + n = 10; + ldv = 100; + + allocate (A(n), VGL(ldv,5)) + do i=1,n + A(i) = 0.0013 * dble(ishft(1,i)) + end do + + + test_qmckl_ao_gaussian_vgl = & + qmckl_ao_gaussian_vgl(context, X, R, n, A, VGL, ldv) + if (test_qmckl_ao_gaussian_vgl /= 0) return + + test_qmckl_ao_gaussian_vgl = -1 + + do i=1,n + test_qmckl_ao_gaussian_vgl = -11 + if (dabs(1.d0 - VGL(i,1) / (& + dexp(-A(i) * r2) & + )) > epsilon ) return + + test_qmckl_ao_gaussian_vgl = -12 + if (dabs(1.d0 - VGL(i,2) / (& + -2.d0 * A(i) * Y(1) * dexp(-A(i) * r2) & + )) > epsilon ) return + + test_qmckl_ao_gaussian_vgl = -13 + if (dabs(1.d0 - VGL(i,3) / (& + -2.d0 * A(i) * Y(2) * dexp(-A(i) * r2) & + )) > epsilon ) return + + test_qmckl_ao_gaussian_vgl = -14 + if (dabs(1.d0 - VGL(i,4) / (& + -2.d0 * A(i) * Y(3) * dexp(-A(i) * r2) & + )) > epsilon ) return + + test_qmckl_ao_gaussian_vgl = -15 + if (dabs(1.d0 - VGL(i,5) / (& + A(i) * (4.d0*r2*A(i) - 6.d0) * dexp(-A(i) * r2) & + )) > epsilon ) return + end do + + test_qmckl_ao_gaussian_vgl = 0 + + deallocate(VGL) +end function test_qmckl_ao_gaussian_vgl + #+end_src + + #+begin_src c :tangle (eval c_test) :exports none + int test_qmckl_ao_gaussian_vgl(qmckl_context context); + assert(0 == test_qmckl_ao_gaussian_vgl(context)); + #+end_src + +** TODO General functions for Slater basis functions +** TODO General functions for Radial functions on a grid +** Computation of primitives +*** Get + + #+begin_src c :comments org :tangle (eval h_func) :noweb yes +qmckl_exit_code qmckl_get_ao_basis_primitive_vgl(qmckl_context context, double* const primitive_vgl); + #+end_src + + #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none +qmckl_exit_code qmckl_get_ao_basis_primitive_vgl(qmckl_context context, double* const primitive_vgl) { + + if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { + return QMCKL_NULL_CONTEXT; + } + + qmckl_exit_code rc; + + rc = qmckl_provide_ao_basis_primitive_vgl(context); + if (rc != QMCKL_SUCCESS) return rc; + + qmckl_context_struct* const ctx = (qmckl_context_struct* const) context; + assert (ctx != NULL); + + size_t sze = ctx->ao_basis.prim_num * 5 * ctx->electron.num * ctx->electron.walk_num; + memcpy(primitive_vgl, ctx->ao_basis.primitive_vgl, 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_ao_basis_primitive_vgl(qmckl_context context); + #+end_src + + #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none +qmckl_exit_code qmckl_provide_ao_basis_primitive_vgl(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->ao_basis.provided) { + return qmckl_failwith( context, + QMCKL_NOT_PROVIDED, + "qmckl_ao_basis_primitive_vgl", + NULL); + } + + /* Compute if necessary */ + if (ctx->electron.coord_new_date > ctx->ao_basis.primitive_vgl_date) { + + /* Allocate array */ + if (ctx->ao_basis.primitive_vgl == NULL) { + + qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; + mem_info.size = ctx->ao_basis.prim_num * 5 * ctx->electron.num * + ctx->electron.walk_num * sizeof(double); + double* primitive_vgl = (double*) qmckl_malloc(context, mem_info); + + if (primitive_vgl == NULL) { + return qmckl_failwith( context, + QMCKL_ALLOCATION_FAILED, + "qmckl_ao_basis_primitive_vgl", + NULL); + } + ctx->ao_basis.primitive_vgl = primitive_vgl; + } + + qmckl_exit_code rc; + if (ctx->ao_basis.type == 'G') { + rc = qmckl_compute_ao_basis_primitive_gaussian_vgl(context, + ctx->ao_basis.prim_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->electron.walk_num, + ctx->ao_basis.nucleus_prim_index, + ctx->electron.coord_new, + ctx->nucleus.coord, + ctx->ao_basis.exponent, + ctx->ao_basis.primitive_vgl); + } else { + return qmckl_failwith( context, + QMCKL_FAILURE, + "compute_ao_basis_primitive_vgl", + "Not yet implemented"); + } + if (rc != QMCKL_SUCCESS) { + return rc; + } + + ctx->ao_basis.primitive_vgl_date = ctx->date; + } + + return QMCKL_SUCCESS; +} + #+end_src + +*** Compute + :PROPERTIES: + :Name: qmckl_compute_ao_basis_primitive_gaussian_vgl + :CRetType: qmckl_exit_code + :FRetType: qmckl_exit_code + :END: + + #+NAME: qmckl_ao_basis_primitive_gaussian_vgl_args + | qmckl_context | context | in | Global state | + | int64_t | prim_num | in | Number of primitives | + | int64_t | elec_num | in | Number of electrons | + | int64_t | nucl_num | in | Number of nuclei | + | int64_t | walk_num | in | Number of walkers | + | int64_t | nucleus_prim_index[nucl_num] | in | Index of the 1st primitive of each nucleus | + | double | elec_coord[walk_num][3][elec_num] | in | Electron coordinates | + | double | nucl_coord[3][elec_num] | in | Nuclear coordinates | + | double | expo[prim_num] | in | Exponents of the primitives | + | double | primitive_vgl[prim_num][5][walk_num][elec_num] | out | Value, gradients and Laplacian of the primitives | + + #+begin_src f90 :comments org :tangle (eval f) :noweb yes +integer function qmckl_compute_ao_basis_primitive_gaussian_vgl_f(context, & + prim_num, elec_num, nucl_num, walk_num, & + nucleus_prim_index, elec_coord, nucl_coord, expo, primitive_vgl) & + result(info) + use qmckl + implicit none + integer(qmckl_context), intent(in) :: context + integer*8 , intent(in) :: prim_num + integer*8 , intent(in) :: nucl_num + integer*8 , intent(in) :: elec_num + integer*8 , intent(in) :: walk_num + integer*8 , intent(in) :: nucleus_prim_index(nucl_num+1) + double precision , intent(in) :: elec_coord(elec_num,3,walk_num) + double precision , intent(in) :: nucl_coord(nucl_num,3) + double precision , intent(in) :: expo(prim_num) + double precision , intent(out) :: primitive_vgl(elec_num,walk_num,5,prim_num) + + integer*8 :: inucl, iprim, iwalk, ielec + double precision :: x, y, z, two_a, ar2, r2, v + double precision :: r2_cut(elec_num,walk_num) + + info = QMCKL_SUCCESS + + if (context == QMCKL_NULL_CONTEXT) then + info = QMCKL_INVALID_CONTEXT + return + endif + + if (prim_num <= 0) then + info = QMCKL_INVALID_ARG_2 + return + endif + + if (elec_num <= 0) then + info = QMCKL_INVALID_ARG_4 + return + endif + + if (nucl_num <= 0) then + info = QMCKL_INVALID_ARG_5 + return + endif + + if (walk_num <= 0) then + info = QMCKL_INVALID_ARG_6 + return + endif + + do inucl=1,nucl_num + ! C is zero-based, so shift bounds by one + do iprim = nucleus_prim_index(inucl)+1, nucleus_prim_index(inucl+1) + do iwalk = 1, walk_num + do ielec = 1, elec_num + x = elec_coord(ielec,1,iwalk) - nucl_coord(inucl,1) + y = elec_coord(ielec,2,iwalk) - nucl_coord(inucl,2) + z = elec_coord(ielec,3,iwalk) - nucl_coord(inucl,3) + + r2 = x*x + y*y + z*z + ar2 = expo(iprim)*r2 + v = dexp(-ar2) + two_a = -2.d0 * expo(iprim) * v + + primitive_vgl(ielec, iwalk, 1, iprim) = v + primitive_vgl(ielec, iwalk, 2, iprim) = two_a * x + primitive_vgl(ielec, iwalk, 3, iprim) = two_a * y + primitive_vgl(ielec, iwalk, 4, iprim) = two_a * z + primitive_vgl(ielec, iwalk, 5, iprim) = two_a * (3.d0 - 2.d0*ar2) + + end do + end do + end do + end do + +end function qmckl_compute_ao_basis_primitive_gaussian_vgl_f + #+end_src + + #+begin_src c :tangle (eval h_private_func) :comments org :exports none +qmckl_exit_code qmckl_compute_ao_basis_primitive_gaussian_vgl( + const qmckl_context context, + const int64_t prim_num, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t walk_num, + const int64_t* nucleus_prim_index, + const double* elec_coord, + const double* nucl_coord, + const double* expo, + double* const primitive_vgl); + #+end_src + + #+CALL: generate_c_interface(table=qmckl_ao_basis_primitive_gaussian_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_ao_basis_primitive_gaussian_vgl")) + + #+RESULTS: + #+begin_src f90 :tangle (eval f) :comments org :exports none + integer(c_int32_t) function qmckl_compute_ao_basis_primitive_gaussian_vgl & + (context, prim_num, elec_num, nucl_num, walk_num, nucleus_prim_index, elec_coord, nucl_coord, expo, primitive_vgl) & + 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 :: prim_num + integer (c_int64_t) , intent(in) , value :: elec_num + integer (c_int64_t) , intent(in) , value :: nucl_num + integer (c_int64_t) , intent(in) , value :: walk_num + integer (c_int64_t) , intent(in) :: nucleus_prim_index(nucl_num) + real (c_double ) , intent(in) :: elec_coord(elec_num,3,walk_num) + real (c_double ) , intent(in) :: nucl_coord(elec_num,3) + real (c_double ) , intent(in) :: expo(prim_num) + real (c_double ) , intent(out) :: primitive_vgl(elec_num,walk_num,5,prim_num) + + integer(c_int32_t), external :: qmckl_compute_ao_basis_primitive_gaussian_vgl_f + info = qmckl_compute_ao_basis_primitive_gaussian_vgl_f & + (context, prim_num, elec_num, nucl_num, walk_num, nucleus_prim_index, elec_coord, nucl_coord, expo, primitive_vgl) + + end function qmckl_compute_ao_basis_primitive_gaussian_vgl + #+end_src + + #+begin_src python :results output :exports none +import numpy as np + +def f(a,x,y): + return np.exp( -a*(np.linalg.norm(x-y))**2 ) + +def df(a,x,y,n): + h0 = 1.e-6 + if n == 1: h = np.array([h0,0.,0.]) + elif n == 2: h = np.array([0.,h0,0.]) + elif n == 3: h = np.array([0.,0.,h0]) + return ( f(a,x+h,y) - f(a,x-h,y) ) / (2.*h0) + +def d2f(a,x,y,n): + h0 = 1.e-6 + if n == 1: h = np.array([h0,0.,0.]) + elif n == 2: h = np.array([0.,h0,0.]) + elif n == 3: h = np.array([0.,0.,h0]) + return ( f(a,x+h,y) - 2.*f(a,x,y) + f(a,x-h,y) ) / h0**2 + +def lf(a,x,y): + return d2f(a,x,y,1) + d2f(a,x,y,2) + d2f(a,x,y,3) + +elec_26_w1 = np.array( [ 1.49050402641, 2.90106987953, -1.05920815468 ] ) +elec_15_w2 = np.array( [ -2.20180344582,-1.9113150239, 2.2193744778600002 ] ) +nucl_1 = np.array( [ 1.096243353458458e+00, 8.907054016973815e-01, 7.777092280258892e-01 ] ) +nucl_2 = np.array( [ 1.168459237342663e+00, 1.125660720053393e+00, 2.833370314829343e+00 ] ) + +#double prim_vgl[prim_num][5][walk_num][elec_num]; +a = 0.9059; x = elec_26_w1 ; y = nucl_1 +print ( "[7][0][0][26] : %e"% f(a,x,y)) +print ( "[7][1][0][26] : %e"% df(a,x,y,1)) +print ( "[7][2][0][26] : %e"% df(a,x,y,2)) +print ( "[7][3][0][26] : %e"% df(a,x,y,3)) +print ( "[7][4][0][26] : %e"% lf(a,x,y)) + +a = 0.32578; x = elec_15_w2 ; y = nucl_2 +print ( "[39][0][1][15] : %e"% f(a,x,y)) +print ( "[39][1][1][15] : %e"% df(a,x,y,1)) +print ( "[39][2][1][15] : %e"% df(a,x,y,2)) +print ( "[39][3][1][15] : %e"% df(a,x,y,3)) +print ( "[39][4][1][15] : %e"% lf(a,x,y)) + + #+end_src + + #+RESULTS: + #+begin_example + [7][0][0][26] : 1.050157e-03 + [7][1][0][26] : -7.501497e-04 + [7][2][0][26] : -3.825069e-03 + [7][3][0][26] : 3.495056e-03 + [7][4][0][26] : 2.040013e-02 + [39][0][1][15] : 1.083038e-03 + [39][1][1][15] : 2.378275e-03 + [39][2][1][15] : 2.143086e-03 + [39][3][1][15] : 4.332750e-04 + [39][4][1][15] : 7.514605e-03 + #+end_example + +*** Test + + #+begin_src c :tangle (eval c_test) +#define walk_num chbrclf_walk_num +#define elec_num chbrclf_elec_num +#define prim_num chbrclf_prim_num + +int64_t elec_up_num = chbrclf_elec_up_num; +int64_t elec_dn_num = chbrclf_elec_dn_num; +double* elec_coord = &(chbrclf_elec_coord[0][0][0]); + +rc = qmckl_set_electron_num (context, elec_up_num, elec_dn_num); +assert (rc == QMCKL_SUCCESS); + +rc = qmckl_set_electron_walk_num (context, walk_num); +assert (rc == QMCKL_SUCCESS); + +assert(qmckl_electron_provided(context)); + +rc = qmckl_set_electron_coord (context, 'N', elec_coord); +assert(rc == QMCKL_SUCCESS); + + + +double prim_vgl[prim_num][5][walk_num][elec_num]; + +rc = qmckl_get_ao_basis_primitive_vgl(context, &(prim_vgl[0][0][0][0])); +assert (rc == QMCKL_SUCCESS); + +assert( fabs(prim_vgl[7][0][0][26] - ( 1.0501570432064878E-003)) < 1.e-14 ); +assert( fabs(prim_vgl[7][1][0][26] - (-7.5014974095310560E-004)) < 1.e-14 ); +assert( fabs(prim_vgl[7][2][0][26] - (-3.8250692897610380E-003)) < 1.e-14 ); +assert( fabs(prim_vgl[7][3][0][26] - ( 3.4950559194080275E-003)) < 1.e-14 ); +assert( fabs(prim_vgl[7][4][0][26] - ( 2.0392163767356572E-002)) < 1.e-14 ); + +assert( fabs(prim_vgl[39][0][1][15] - ( 1.0825844173157661E-003)) < 1.e-14 ); +assert( fabs(prim_vgl[39][1][1][15] - ( 2.3774237611651531E-003)) < 1.e-14 ); +assert( fabs(prim_vgl[39][2][1][15] - ( 2.1423191526963063E-003)) < 1.e-14 ); +assert( fabs(prim_vgl[39][3][1][15] - ( 4.3312003523048492E-004)) < 1.e-14 ); +assert( fabs(prim_vgl[39][4][1][15] - ( 7.5174404780004771E-003)) < 1.e-14 ); + + + + + #+end_src * Polynomial part -** Powers of $x-X_i$ +** General functions for Powers of $x-X_i$ :PROPERTIES: :Name: qmckl_ao_power :CRetType: qmckl_exit_code @@ -1238,7 +1872,7 @@ end function test_qmckl_ao_power assert(0 == test_qmckl_ao_power(context)); #+end_src -** Value, Gradient and Laplacian of a polynomial +** General functions for Value, Gradient and Laplacian of a polynomial :PROPERTIES: :Name: qmckl_ao_polynomial_vgl :CRetType: qmckl_exit_code @@ -1614,220 +2248,6 @@ end function test_qmckl_ao_polynomial_vgl assert(0 == test_qmckl_ao_polynomial_vgl(context)); #+end_src -* Radial part -** Gaussian basis functions - - ~qmckl_ao_gaussian_vgl~ computes the values, gradients and - Laplacians at a given point of ~n~ Gaussian functions centered at - the same point: - - \[ v_i = \exp(-a_i |X-R|^2) \] - \[ \nabla_x v_i = -2 a_i (X_x - R_x) v_i \] - \[ \nabla_y v_i = -2 a_i (X_y - R_y) v_i \] - \[ \nabla_z v_i = -2 a_i (X_z - R_z) v_i \] - \[ \Delta v_i = a_i (4 |X-R|^2 a_i - 6) v_i \] - - |--------------+--------+------------------------------------------------------| - | ~context~ | input | Global state | - | ~X(3)~ | input | Array containing the coordinates of the points | - | ~R(3)~ | input | Array containing the x,y,z coordinates of the center | - | ~n~ | input | Number of computed Gaussians | - | ~A(n)~ | input | Exponents of the Gaussians | - | ~VGL(ldv,5)~ | output | Value, gradients and Laplacian of the Gaussians | - | ~ldv~ | input | Leading dimension of array ~VGL~ | - |--------------+--------+------------------------------------------------------| - - Requirements - - - ~context~ is not 0 - - ~n~ > 0 - - ~ldv~ >= 5 - - ~A(i)~ > 0 for all ~i~ - - ~X~ is allocated with at least $3 \times 8$ bytes - - ~R~ is allocated with at least $3 \times 8$ bytes - - ~A~ is allocated with at least $n \times 8$ bytes - - ~VGL~ is allocated with at least $n \times 5 \times 8$ bytes - - #+begin_src c :tangle (eval h_func) -qmckl_exit_code -qmckl_ao_gaussian_vgl(const qmckl_context context, - const double *X, - const double *R, - const int64_t *n, - const int64_t *A, - const double *VGL, - const int64_t ldv); - #+end_src - - #+begin_src f90 :tangle (eval f) -integer function qmckl_ao_gaussian_vgl_f(context, X, R, n, A, VGL, ldv) result(info) - use qmckl - implicit none - integer*8 , intent(in) :: context - real*8 , intent(in) :: X(3), R(3) - integer*8 , intent(in) :: n - real*8 , intent(in) :: A(n) - real*8 , intent(out) :: VGL(ldv,5) - integer*8 , intent(in) :: ldv - - integer*8 :: i,j - real*8 :: Y(3), r2, t, u, v - - info = QMCKL_SUCCESS - - if (context == QMCKL_NULL_CONTEXT) then - info = QMCKL_INVALID_CONTEXT - return - endif - - if (n <= 0) then - info = QMCKL_INVALID_ARG_4 - return - endif - - if (ldv < n) then - info = QMCKL_INVALID_ARG_7 - return - endif - - - do i=1,3 - Y(i) = X(i) - R(i) - end do - r2 = Y(1)*Y(1) + Y(2)*Y(2) + Y(3)*Y(3) - - do i=1,n - VGL(i,1) = dexp(-A(i) * r2) - end do - - do i=1,n - VGL(i,5) = A(i) * VGL(i,1) - end do - - t = -2.d0 * ( X(1) - R(1) ) - u = -2.d0 * ( X(2) - R(2) ) - v = -2.d0 * ( X(3) - R(3) ) - - do i=1,n - VGL(i,2) = t * VGL(i,5) - VGL(i,3) = u * VGL(i,5) - VGL(i,4) = v * VGL(i,5) - end do - - t = 4.d0 * r2 - do i=1,n - VGL(i,5) = (t * A(i) - 6.d0) * VGL(i,5) - end do - -end function qmckl_ao_gaussian_vgl_f - #+end_src - - #+begin_src f90 :tangle (eval f) :exports none -integer(c_int32_t) function qmckl_ao_gaussian_vgl(context, X, R, n, A, VGL, ldv) & - bind(C) result(info) - use, intrinsic :: iso_c_binding - implicit none - integer (c_int64_t) , intent(in) , value :: context - real (c_double) , intent(in) :: X(3), R(3) - integer (c_int64_t) , intent(in) , value :: n - real (c_double) , intent(in) :: A(n) - real (c_double) , intent(out) :: VGL(ldv,5) - integer (c_int64_t) , intent(in) , value :: ldv - - integer, external :: qmckl_ao_gaussian_vgl_f - info = qmckl_ao_gaussian_vgl_f(context, X, R, n, A, VGL, ldv) -end function qmckl_ao_gaussian_vgl - #+end_src - - #+begin_src f90 :tangle (eval fh_func) :exports none - interface - integer(c_int32_t) function qmckl_ao_gaussian_vgl(context, X, R, n, A, VGL, ldv) & - bind(C) - use, intrinsic :: iso_c_binding - integer (c_int64_t) , intent(in) , value :: context - integer (c_int64_t) , intent(in) , value :: ldv - integer (c_int64_t) , intent(in) , value :: n - real (c_double) , intent(in) :: X(3), R(3), A(n) - real (c_double) , intent(out) :: VGL(ldv,5) - end function qmckl_ao_gaussian_vgl - end interface - #+end_src - - # Test - #+begin_src f90 :tangle (eval f_test) -integer(c_int32_t) function test_qmckl_ao_gaussian_vgl(context) bind(C) - use qmckl - implicit none - - integer(c_int64_t), intent(in), value :: context - - integer*8 :: n, ldv, j, i - double precision :: X(3), R(3), Y(3), r2 - double precision, allocatable :: VGL(:,:), A(:) - double precision :: epsilon - - epsilon = qmckl_get_numprec_epsilon(context) - - X = (/ 1.1 , 2.2 , 3.3 /) - R = (/ 0.1 , 1.2 , -2.3 /) - Y(:) = X(:) - R(:) - r2 = Y(1)**2 + Y(2)**2 + Y(3)**2 - - n = 10; - ldv = 100; - - allocate (A(n), VGL(ldv,5)) - do i=1,n - A(i) = 0.0013 * dble(ishft(1,i)) - end do - - - test_qmckl_ao_gaussian_vgl = & - qmckl_ao_gaussian_vgl(context, X, R, n, A, VGL, ldv) - if (test_qmckl_ao_gaussian_vgl /= 0) return - - test_qmckl_ao_gaussian_vgl = -1 - - do i=1,n - test_qmckl_ao_gaussian_vgl = -11 - if (dabs(1.d0 - VGL(i,1) / (& - dexp(-A(i) * r2) & - )) > epsilon ) return - - test_qmckl_ao_gaussian_vgl = -12 - if (dabs(1.d0 - VGL(i,2) / (& - -2.d0 * A(i) * Y(1) * dexp(-A(i) * r2) & - )) > epsilon ) return - - test_qmckl_ao_gaussian_vgl = -13 - if (dabs(1.d0 - VGL(i,3) / (& - -2.d0 * A(i) * Y(2) * dexp(-A(i) * r2) & - )) > epsilon ) return - - test_qmckl_ao_gaussian_vgl = -14 - if (dabs(1.d0 - VGL(i,4) / (& - -2.d0 * A(i) * Y(3) * dexp(-A(i) * r2) & - )) > epsilon ) return - - test_qmckl_ao_gaussian_vgl = -15 - if (dabs(1.d0 - VGL(i,5) / (& - A(i) * (4.d0*r2*A(i) - 6.d0) * dexp(-A(i) * r2) & - )) > epsilon ) return - end do - - test_qmckl_ao_gaussian_vgl = 0 - - deallocate(VGL) -end function test_qmckl_ao_gaussian_vgl - #+end_src - - #+begin_src c :tangle (eval c_test) :exports none - int test_qmckl_ao_gaussian_vgl(qmckl_context context); - assert(0 == test_qmckl_ao_gaussian_vgl(context)); - #+end_src - -** TODO Slater basis functions -** TODO Radial functions on a grid * Combining radial and polynomial parts * End of files :noexport: diff --git a/org/qmckl_context.org b/org/qmckl_context.org index 6c7a3ac..11eb235 100644 --- a/org/qmckl_context.org +++ b/org/qmckl_context.org @@ -31,6 +31,9 @@ int main() { #include "qmckl_nucleus_private_type.h" #include "qmckl_electron_private_type.h" #include "qmckl_ao_private_type.h" +#include "qmckl_nucleus_private_func.h" +#include "qmckl_electron_private_func.h" +#include "qmckl_ao_private_func.h" #+end_src #+begin_src c :tangle (eval c) @@ -213,17 +216,26 @@ qmckl_context qmckl_context_create() { } /* Initialize data */ - ctx->tag = VALID_TAG; + { + ctx->tag = VALID_TAG; + + const qmckl_context context = (const qmckl_context) ctx; + assert ( qmckl_context_check(context) != QMCKL_NULL_CONTEXT ); + + qmckl_exit_code rc; + + ctx->numprec.precision = QMCKL_DEFAULT_PRECISION; + ctx->numprec.range = QMCKL_DEFAULT_RANGE; - const qmckl_context context = (const qmckl_context) ctx; - assert ( qmckl_context_check(context) != QMCKL_NULL_CONTEXT ); - - ctx->numprec.precision = QMCKL_DEFAULT_PRECISION; - ctx->numprec.range = QMCKL_DEFAULT_RANGE; - - ctx->ao_basis.uninitialized = (1 << 12) - 1; - ctx->nucleus.uninitialized = (1 << 4) - 1; - ctx->electron.uninitialized = (1 << 3) - 1; + rc = qmckl_init_electron(context); + assert (rc == QMCKL_SUCCESS); + + rc = qmckl_init_nucleus(context); + assert (rc == QMCKL_SUCCESS); + + rc = qmckl_init_ao_basis(context); + assert (rc == QMCKL_SUCCESS); + } /* Allocate qmckl_memory_struct */ { diff --git a/org/qmckl_electron.org b/org/qmckl_electron.org index 11f025f..9cdd100 100644 --- a/org/qmckl_electron.org +++ b/org/qmckl_electron.org @@ -63,25 +63,25 @@ int main() { 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 | - | ~rescale_factor_kappa_ee~ | double | The distance scaling factor | - | ~rescale_factor_kappa_en~ | double | The distance scaling factor | - | ~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~ | double[walk_num][num][num] | Electron-electron distances | - | ~ee_distance_date~ | uint64_t | Last modification date of the electron-electron distances | - | ~en_distance~ | double[walk_num][nucl_num][num] | Electron-nucleus distances | - | ~en_distance_date~ | uint64_t | Last modification date of the electron-electron distances | - | ~ee_distance_rescaled~ | double[walk_num][num][num] | Electron-electron distances | - | ~ee_distance_rescaled_date~ | uint64_t | Last modification date of the electron-electron distances | - | ~en_distance_rescaled~ | double[walk_num][nucl_num][num] | Electron-nucleus distances | - | ~en_distance_rescaled_date~ | uint64_t | Last modification date of the electron-electron distances | + | ~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 | + | ~rescale_factor_kappa_ee~ | ~double~ | The distance scaling factor | + | ~rescale_factor_kappa_en~ | ~double~ | The distance scaling factor | + | ~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~ | ~double[walk_num][num][num]~ | Electron-electron distances | + | ~ee_distance_date~ | ~uint64_t~ | Last modification date of the electron-electron distances | + | ~en_distance~ | ~double[walk_num][nucl_num][num]~ | Electron-nucleus distances | + | ~en_distance_date~ | ~uint64_t~ | Last modification date of the electron-electron distances | + | ~ee_distance_rescaled~ | ~double[walk_num][num][num]~ | Electron-electron distances | + | ~ee_distance_rescaled_date~ | ~uint64_t~ | Last modification date of the electron-electron distances | + | ~en_distance_rescaled~ | ~double[walk_num][nucl_num][num]~ | Electron-nucleus distances | + | ~en_distance_rescaled_date~ | ~uint64_t~ | Last modification date of the electron-electron distances | ** Data structure @@ -107,16 +107,41 @@ typedef struct qmckl_electron_struct { 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 + 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. - When all the data relative to electrons have been set, the - following function returns ~true~. + #+begin_src c :comments org :tangle (eval h_private_func) +qmckl_exit_code qmckl_init_electron(qmckl_context context); + #+end_src + + #+begin_src c :comments org :tangle (eval c) +qmckl_exit_code qmckl_init_electron(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); + + ctx->electron.uninitialized = (1 << 2) - 1; + + /* Default values */ + ctx->electron.rescale_factor_kappa_ee = 1.0; + ctx->electron.rescale_factor_kappa_en = 1.0; + + return QMCKL_SUCCESS; +} + #+end_src + + #+begin_src c :comments org :tangle (eval h_func) bool qmckl_electron_provided (const qmckl_context context); #+end_src @@ -287,13 +312,13 @@ qmckl_get_electron_walk_num (const qmckl_context context, int64_t* const walk_nu *** Scaling factors Kappa #+begin_src c :comments org :tangle (eval h_func) :exports none -qmckl_exit_code qmckl_get_kappa_ee (const qmckl_context context, double* const rescale_factor_kappa_ee); -qmckl_exit_code qmckl_get_kappa_en (const qmckl_context context, double* const rescale_factor_kappa_en); +qmckl_exit_code qmckl_get_electron_rescale_factor_ee (const qmckl_context context, double* const rescale_factor_kappa_ee); +qmckl_exit_code qmckl_get_electron_rescale_factor_en (const qmckl_context context, double* const rescale_factor_kappa_en); #+end_src #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none qmckl_exit_code -qmckl_get_kappa_ee (const qmckl_context context, double* const rescale_factor_kappa_ee) { +qmckl_get_electron_rescale_factor_ee (const qmckl_context context, double* const rescale_factor_kappa_ee) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return QMCKL_INVALID_CONTEXT; @@ -302,27 +327,22 @@ qmckl_get_kappa_ee (const qmckl_context context, double* const rescale_factor_ka if (rescale_factor_kappa_ee == NULL) { return qmckl_failwith( context, QMCKL_INVALID_ARG_2, - "qmckl_get_kappa_ee", + "qmckl_get_electron_rescale_factor_ee", "rescale_factor_kappa_ee is a null pointer"); } qmckl_context_struct* const ctx = (qmckl_context_struct* const) context; assert (ctx != NULL); - int32_t mask = 1 << 2; + assert (ctx->electron.rescale_factor_kappa_ee > 0.0); - if ( (ctx->electron.uninitialized & mask) != 0) { - return QMCKL_NOT_PROVIDED; - } - - // TODO: assert (ctx->electron.rescale_factor_kappa_ee > (double) 0); - ,*rescale_factor_kappa_ee = ctx->electron.rescale_factor_kappa_ee; + *rescale_factor_kappa_ee = ctx->electron.rescale_factor_kappa_ee; return QMCKL_SUCCESS; } qmckl_exit_code -qmckl_get_kappa_en (const qmckl_context context, double* const rescale_factor_kappa_en) { +qmckl_get_electron_rescale_factor_en (const qmckl_context context, double* const rescale_factor_kappa_en) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return QMCKL_INVALID_CONTEXT; } @@ -330,21 +350,15 @@ qmckl_get_kappa_en (const qmckl_context context, double* const rescale_factor_ka if (rescale_factor_kappa_en == NULL) { return qmckl_failwith( context, QMCKL_INVALID_ARG_2, - "qmckl_get_kappa_en", + "qmckl_get_electron_rescale_factor_en", "rescale_factor_kappa_en is a null pointer"); } 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 QMCKL_NOT_PROVIDED; - } - - // TODO: assert (ctx->electron.rescale_factor_kappa_en > (double) 0); - ,*rescale_factor_kappa_en = ctx->electron.rescale_factor_kappa_en; + assert (ctx->electron.rescale_factor_kappa_en > 0.0); + *rescale_factor_kappa_en = ctx->electron.rescale_factor_kappa_en; return QMCKL_SUCCESS; } #+end_src @@ -435,10 +449,12 @@ qmckl_get_electron_coord (const qmckl_context context, const char transp, double 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_kappa (qmckl_context context, const double rescale_factor_kappa_ee, const double rescale_factor_kappa_en); -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 char transp, const double* coord); +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 char transp, const double* coord); + +qmckl_exit_code qmckl_set_electron_rescale_factor_ee (qmckl_context context, const double kappa_ee); +qmckl_exit_code qmckl_set_electron_rescale_factor_en (qmckl_context context, const double kappa_en); #+end_src #+NAME:pre2 @@ -551,32 +567,37 @@ qmckl_set_electron_walk_num(qmckl_context context, const int64_t walk_num) { #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none qmckl_exit_code -qmckl_set_kappa(qmckl_context context, - const double rescale_factor_kappa_ee, +qmckl_set_electron_rescale_factor_ee(qmckl_context context, + const double rescale_factor_kappa_ee) { + <> + + if (rescale_factor_kappa_ee <= 0.0) { + return qmckl_failwith( context, + QMCKL_INVALID_ARG_2, + "qmckl_set_electron_rescale_factor_ee", + "rescale_factor_kappa_ee <= 0.0"); + } + + ctx->electron.rescale_factor_kappa_ee = rescale_factor_kappa_ee; + + return QMCKL_SUCCESS; +} + +qmckl_exit_code +qmckl_set_electron_rescale_factor_en(qmckl_context context, const double rescale_factor_kappa_en) { <> - // TODO: Check for 0 values - //if (rescale_factor_kappa_ee != 0) { - // return qmckl_failwith( context, - // QMCKL_INVALID_ARG_2, - // "qmckl_set_kappa", - // "rescale_factor_kappa_ee == 0"); - //} + if (rescale_factor_kappa_en <= 0.0) { + return qmckl_failwith( context, + QMCKL_INVALID_ARG_2, + "qmckl_set_electron_rescale_factor_en", + "rescale_factor_kappa_en <= 0.0"); + } - //if (rescale_factor_kappa_en <= 0) { - // return qmckl_failwith( context, - // QMCKL_INVALID_ARG_3, - // "qmckl_set_kappa", - // "rescale_factor_kappa_en == 0"); - //} - - int32_t mask = 1 << 2; - - ctx->electron.rescale_factor_kappa_ee = rescale_factor_kappa_ee; ctx->electron.rescale_factor_kappa_en = rescale_factor_kappa_en; - <> + return QMCKL_SUCCESS; } #+end_src @@ -680,14 +701,13 @@ int64_t walk_num = chbrclf_walk_num; int64_t elec_num = chbrclf_elec_num; int64_t elec_up_num = chbrclf_elec_up_num; int64_t elec_dn_num = chbrclf_elec_dn_num; -double rescale_factor_kappa_ee = 1.0; // TODO Get rescale_factor_kappa_ee from chbrclf -double rescale_factor_kappa_en = 1.0; // TODO Get rescale_factor_kappa_en from chbrclf +double rescale_factor_kappa_ee = 2.0; +double rescale_factor_kappa_en = 3.0; double* elec_coord = &(chbrclf_elec_coord[0][0][0]); int64_t nucl_num = chbrclf_nucl_num; double* charge = chbrclf_charge; double* nucl_coord = &(chbrclf_nucl_coord[0][0]); -double nucl_rescale_factor_kappa = 1.0; // TODO Change get rescale_factor_kappa from chbrclf example /* --- */ @@ -722,23 +742,27 @@ rc = qmckl_get_electron_num (context, &n); assert(rc == QMCKL_SUCCESS); assert(n == elec_num); -double k_ee; -double k_en; -rc = qmckl_get_kappa_ee (context, &k_ee); -assert(rc == QMCKL_NOT_PROVIDED); - -rc = qmckl_get_kappa_en (context, &k_en); -assert(rc == QMCKL_NOT_PROVIDED); - -rc = qmckl_set_kappa (context, rescale_factor_kappa_ee, rescale_factor_kappa_en); +double k_ee = 0.; +double k_en = 0.; +rc = qmckl_get_electron_rescale_factor_ee (context, &k_ee); assert(rc == QMCKL_SUCCESS); -assert(!qmckl_electron_provided(context)); +assert(k_ee == 1.0); -rc = qmckl_get_kappa_ee (context, &k_ee); +rc = qmckl_get_electron_rescale_factor_en (context, &k_en); +assert(rc == QMCKL_SUCCESS); +assert(k_en == 1.0); + +rc = qmckl_set_electron_rescale_factor_en(context, rescale_factor_kappa_en); +assert(rc == QMCKL_SUCCESS); + +rc = qmckl_set_electron_rescale_factor_ee(context, rescale_factor_kappa_ee); +assert(rc == QMCKL_SUCCESS); + +rc = qmckl_get_electron_rescale_factor_ee (context, &k_ee); assert(rc == QMCKL_SUCCESS); assert(k_ee == rescale_factor_kappa_ee); -rc = qmckl_get_kappa_en (context, &k_en); +rc = qmckl_get_electron_rescale_factor_en (context, &k_en); assert(rc == QMCKL_SUCCESS); assert(k_en == rescale_factor_kappa_en); @@ -1294,7 +1318,10 @@ qmckl_exit_code qmckl_provide_en_distance(qmckl_context context) assert (ctx != NULL); if (!(ctx->nucleus.provided)) { - return QMCKL_NOT_PROVIDED; + return qmckl_failwith( context, + QMCKL_NOT_PROVIDED, + "qmckl_provide_en_distance", + NULL); } /* Compute if necessary */ @@ -1475,9 +1502,6 @@ assert(qmckl_electron_provided(context)); rc = qmckl_set_nucleus_num (context, nucl_num); assert(rc == QMCKL_SUCCESS); -rc = qmckl_set_nucleus_kappa (context, nucl_rescale_factor_kappa); -assert(rc == QMCKL_SUCCESS); - rc = qmckl_set_nucleus_charge (context, charge); assert (rc == QMCKL_SUCCESS); @@ -1753,9 +1777,6 @@ assert(qmckl_electron_provided(context)); rc = qmckl_set_nucleus_num (context, nucl_num); assert(rc == QMCKL_SUCCESS); -rc = qmckl_set_nucleus_kappa (context, nucl_rescale_factor_kappa); -assert(rc == QMCKL_SUCCESS); - rc = qmckl_set_nucleus_charge (context, charge); assert (rc == QMCKL_SUCCESS); diff --git a/org/qmckl_nucleus.org b/org/qmckl_nucleus.org index 004560f..99237af 100644 --- a/org/qmckl_nucleus.org +++ b/org/qmckl_nucleus.org @@ -92,20 +92,49 @@ typedef struct qmckl_nucleus_struct { int32_t uninitialized; bool provided; } qmckl_nucleus_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. + #+begin_src c :comments org :tangle (eval h_private_func) +qmckl_exit_code qmckl_init_nucleus(qmckl_context context); + #+end_src + + #+begin_src c :comments org :tangle (eval c) +qmckl_exit_code qmckl_init_nucleus(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); + + ctx->nucleus.uninitialized = (1 << 3) - 1; + + /* Default values */ + ctx->nucleus.rescale_factor_kappa = 1.0; + + return QMCKL_SUCCESS; +} + #+end_src + + + ** Access functions #+begin_src c :comments org :tangle (eval h_func) :exports none -qmckl_exit_code qmckl_get_nucleus_num (const qmckl_context context, int64_t* const num); -qmckl_exit_code qmckl_get_nucleus_charge (const qmckl_context context, double* const charge); -qmckl_exit_code qmckl_get_nucleus_kappa (const qmckl_context context, double* const rescale_factor_kappa); -qmckl_exit_code qmckl_get_nucleus_coord (const qmckl_context context, const char transp, double* const coord); +qmckl_exit_code qmckl_get_nucleus_num (const qmckl_context context, int64_t* const num); +qmckl_exit_code qmckl_get_nucleus_charge (const qmckl_context context, double* const charge); +qmckl_exit_code qmckl_get_nucleus_coord (const qmckl_context context, const char transp, double* const coord); + +qmckl_exit_code qmckl_get_nucleus_rescale_factor (const qmckl_context context, double* const rescale_factor_kappa); #+end_src #+NAME:post @@ -136,7 +165,7 @@ qmckl_get_nucleus_num (const qmckl_context context, int64_t* const num) { int32_t mask = 1 << 0; if ( (ctx->nucleus.uninitialized & mask) != 0) { - *num = (int64_t) 0; + ,*num = (int64_t) 0; return qmckl_failwith( context, QMCKL_NOT_PROVIDED, "qmckl_get_nucleus_num", @@ -187,23 +216,25 @@ qmckl_get_nucleus_charge (const qmckl_context context, double* const charge) { qmckl_exit_code -qmckl_get_nucleus_kappa (const qmckl_context context, double* const rescale_factor_kappa) { +qmckl_get_nucleus_rescale_factor (const qmckl_context context, + double* const rescale_factor_kappa) +{ if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return QMCKL_INVALID_CONTEXT; } + if (rescale_factor_kappa == NULL) { + return qmckl_failwith( context, + QMCKL_INVALID_ARG_2, + "qmckl_get_nucleus_rescale_factor", + "rescale_factor_kappa is a null pointer"); + } + qmckl_context_struct* const ctx = (qmckl_context_struct* const) context; assert (ctx != NULL); - int32_t mask = 1 << 2; - - if ( (ctx->nucleus.uninitialized & mask) != 0) { - return qmckl_failwith( context, - QMCKL_NOT_PROVIDED, - "qmckl_get_nucleus_kappa", - "nucleus data is not provided"); - } + assert (ctx->nucleus.rescale_factor_kappa > 0.0); (*rescale_factor_kappa) = ctx->nucleus.rescale_factor_kappa; @@ -235,7 +266,7 @@ qmckl_get_nucleus_coord (const qmckl_context context, const char transp, double* qmckl_context_struct* const ctx = (qmckl_context_struct* const) context; assert (ctx != NULL); - int32_t mask = 1 << 3; + int32_t mask = 1 << 2; if ( (ctx->nucleus.uninitialized & mask) != 0) { return qmckl_failwith( context, @@ -295,8 +326,9 @@ bool qmckl_nucleus_provided(const qmckl_context context) { #+begin_src c :comments org :tangle (eval h_func) qmckl_exit_code qmckl_set_nucleus_num (qmckl_context context, const int64_t num); qmckl_exit_code qmckl_set_nucleus_charge (qmckl_context context, const double* charge); -qmckl_exit_code qmckl_set_nucleus_kappa (qmckl_context context, const double rescale_factor_kappa); qmckl_exit_code qmckl_set_nucleus_coord (qmckl_context context, const char transp, const double* coord); + +qmckl_exit_code qmckl_set_nucleus_rescale_factor (qmckl_context context, const double rescale_factor_kappa); #+end_src #+NAME:pre2 @@ -331,7 +363,7 @@ qmckl_set_nucleus_num(qmckl_context context, const int64_t num) { "num <= 0"); } - int32_t mask = 1; + int32_t mask = 1 << 0; ctx->nucleus.num = num; @@ -388,22 +420,19 @@ qmckl_set_nucleus_charge(qmckl_context context, const double* charge) { #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none qmckl_exit_code -qmckl_set_nucleus_kappa(qmckl_context context, const double rescale_factor_kappa) { +qmckl_set_nucleus_rescale_factor(qmckl_context context, const double rescale_factor_kappa) { <> - //TODO: Check for small values of kappa if (rescale_factor_kappa <= 0.0) { return qmckl_failwith( context, QMCKL_INVALID_ARG_2, "qmckl_set_nucleus_kappa", - "rescale_factor_kappa cannot be 0"); + "rescale_factor_kappa cannot be <= 0."); } - int32_t mask = 1 << 2; - ctx->nucleus.rescale_factor_kappa = rescale_factor_kappa; - <> + return QMCKL_SUCCESS; } #+end_src @@ -418,7 +447,7 @@ qmckl_set_nucleus_coord(qmckl_context context, const char transp, const double* int64_t nucl_num = (int64_t) 0; qmckl_exit_code rc; - int32_t mask = 1 << 3; + int32_t mask = 1 << 2; rc = qmckl_get_nucleus_num(context, &nucl_num); if (rc != QMCKL_SUCCESS) return rc; @@ -459,7 +488,7 @@ qmckl_set_nucleus_coord(qmckl_context context, const char transp, const double* const int64_t nucl_num = chbrclf_nucl_num; const double* nucl_charge = chbrclf_charge; const double* nucl_coord = &(chbrclf_nucl_coord[0][0]); -const double nucl_rescale_factor_kappa = 1.0; // TODO Change get rescale_factor_kappa from chbrclf example +const double nucl_rescale_factor_kappa = 2.0; /* --- */ @@ -481,15 +510,15 @@ assert(rc == QMCKL_SUCCESS); assert(n == nucl_num); double k; -rc = qmckl_get_nucleus_kappa (context, &k); -assert(rc == QMCKL_NOT_PROVIDED); - - -rc = qmckl_set_nucleus_kappa (context, nucl_rescale_factor_kappa); +rc = qmckl_get_nucleus_rescale_factor (context, &k); assert(rc == QMCKL_SUCCESS); -assert(!qmckl_nucleus_provided(context)); +assert(k == 1.0); -rc = qmckl_get_nucleus_kappa (context, &k); + +rc = qmckl_set_nucleus_rescale_factor (context, nucl_rescale_factor_kappa); +assert(rc == QMCKL_SUCCESS); + +rc = qmckl_get_nucleus_rescale_factor (context, &k); assert(rc == QMCKL_SUCCESS); assert(k == nucl_rescale_factor_kappa); @@ -532,7 +561,7 @@ for (size_t i=0 ; i