diff --git a/org/qmckl_ao.org b/org/qmckl_ao.org index 02d0bcc..a01b18a 100644 --- a/org/qmckl_ao.org +++ b/org/qmckl_ao.org @@ -59,6 +59,7 @@ gradients and Laplacian of the atomic basis functions. #include #include #include "chbrclf.h" +#include "qmckl_ao_private_func.h" int main() { qmckl_context context; @@ -107,8 +108,9 @@ int main() { | ~coefficient~ | ~[prim_num]~ | Array of coefficients | | ~prim_factor~ | ~[prim_num]~ | Normalization factors of the primtives | | ~ao_num~ | | Number of AOs | - | ~ao_factor~ | ~[ao_num]~ | Normalization factor of the AO | | ~ao_cartesian~ | | If true, use polynomials. Otherwise, use spherical harmonics | + | ~ao_factor~ | ~[ao_num]~ | Normalization factor of the AO | + | ~ao_shell~ | ~[ao_num]~ | For each AO, specify to which shell it belongs | Computed data: @@ -121,7 +123,9 @@ int main() { | ~primitive_vgl~ | ~[5][walk_num][elec_num][prim_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 | | ~shell_vgl~ | ~[5][walk_num][elec_num][shell_num]~ | Value, gradients, Laplacian of the primitives at electron positions | - | ~shell_vgl_date~ | ~uint64_t~ | Late modification date of Value, gradients, Laplacian of the shells at electron positions | + | ~shell_vgl_date~ | ~uint64_t~ | Late modification date of Value, gradients, Laplacian of the AOs at electron positions | + | ~ao_vgl~ | ~[5][walk_num][elec_num][ao_num]~ | Value, gradients, Laplacian of the primitives at electron positions | + | ~ao_vgl_date~ | ~uint64_t~ | Late modification date of Value, gradients, Laplacian of the AOs 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 | @@ -156,6 +160,7 @@ D 1 type = 'G' shell_num = 12 prim_num = 20 +ao_num = 38 nucleus_index = [0 , 6] shell_ang_mom = [0, 0, 0, 1, 1, 2, 0, 0, 0, 1, 1, 2] shell_factor = [ 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.] @@ -202,6 +207,8 @@ typedef struct qmckl_ao_basis_struct { int64_t primitive_vgl_date; double * shell_vgl; int64_t shell_vgl_date; + double * ao_vgl; + int64_t ao_vgl_date; int32_t uninitialized; bool provided; @@ -248,6 +255,7 @@ int64_t qmckl_get_ao_basis_shell_num (const qmckl_context context); int64_t qmckl_get_ao_basis_prim_num (const qmckl_context context); int64_t qmckl_get_ao_basis_ao_num (const qmckl_context context); int64_t* qmckl_get_ao_basis_nucleus_index (const qmckl_context context); +int64_t* qmckl_get_ao_basis_nucleus_shell_num(const qmckl_context context); int32_t* qmckl_get_ao_basis_shell_ang_mom (const qmckl_context context); int64_t* qmckl_get_ao_basis_shell_prim_num (const qmckl_context context); int64_t* qmckl_get_ao_basis_shell_prim_index (const qmckl_context context); @@ -775,7 +783,7 @@ qmckl_exit_code qmckl_set_ao_basis_shell_ang_mom(qmckl_context context, const i qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; - mem_info.size = shell_num * sizeof(char); + mem_info.size = shell_num * sizeof(int32_t); int32_t * new_array = (int32_t*) qmckl_malloc(context, mem_info); if (new_array == NULL) { @@ -1208,7 +1216,7 @@ qmckl_exit_code qmckl_finalize_basis(qmckl_context context) { NULL); } - for (int64_t inucl=0 ; inucl < ctx->nucleus.num ; ++inucl) { + for (int64_t inucl=0 ; inucl < nucl_num ; ++inucl) { ctx->ao_basis.nucleus_max_ang_mom[inucl] = 0; for (int64_t ishell=ctx->ao_basis.nucleus_index[inucl] ; ishell < ctx->ao_basis.nucleus_index[inucl] + ctx->ao_basis.nucleus_shell_num[inucl] ; @@ -1417,7 +1425,7 @@ const double * coefficient = &(chbrclf_basis_coefficient[0]); const double * prim_factor = &(chbrclf_basis_prim_factor[0]); const double * ao_factor = &(chbrclf_basis_ao_factor[0]); -char typ = 'G'; +const char typ = 'G'; assert(!qmckl_ao_basis_provided(context)); @@ -1476,6 +1484,84 @@ assert(rc == QMCKL_SUCCESS); assert(qmckl_ao_basis_provided(context)); +int64_t shell_num_test ; +int64_t prim_num_test ; +int64_t ao_num_test ; +int64_t * nucleus_index_test ; +int64_t * nucleus_shell_num_test; +int32_t * shell_ang_mom_test ; +int64_t * shell_prim_num_test ; +int64_t * shell_prim_index_test ; +double * shell_factor_test ; +double * exponent_test ; +double * coefficient_test ; +double * prim_factor_test ; +double * ao_factor_test ; +char typ_test ; + + +typ_test = qmckl_get_ao_basis_type (context); +assert(typ == typ_test); + +shell_num_test = qmckl_get_ao_basis_shell_num (context); +assert(shell_num == shell_num_test); + +prim_num_test = qmckl_get_ao_basis_prim_num (context); +assert(prim_num == prim_num_test); + +nucleus_index_test = qmckl_get_ao_basis_nucleus_index (context); +for (int64_t i=0 ; i < nucl_num ; ++i) { + assert(nucleus_index_test[i] == nucleus_index[i]); + } + +nucleus_shell_num_test = qmckl_get_ao_basis_nucleus_shell_num (context); +for (int64_t i=0 ; i < nucl_num ; ++i) { + assert(nucleus_shell_num_test[i] == nucleus_shell_num[i]); + } + +shell_ang_mom_test = qmckl_get_ao_basis_shell_ang_mom (context); +for (int64_t i=0 ; i < shell_num ; ++i) { + assert(shell_ang_mom_test[i] == shell_ang_mom[i]); + } + +shell_factor_test = qmckl_get_ao_basis_shell_factor (context); +for (int64_t i=0 ; i < shell_num ; ++i) { + assert(shell_factor_test[i] == shell_factor[i]); +} + +shell_prim_num_test = qmckl_get_ao_basis_shell_prim_num (context); +for (int64_t i=0 ; i < shell_num ; ++i) { + assert(shell_prim_num_test[i] == shell_prim_num[i]); +} + +shell_prim_index_test = qmckl_get_ao_basis_shell_prim_index (context); +for (int64_t i=0 ; i < shell_num ; ++i) { + assert(shell_prim_index_test[i] == shell_prim_index[i]); +} + +exponent_test = qmckl_get_ao_basis_exponent(context); +for (int64_t i=0 ; i < prim_num ; ++i) { + assert(exponent_test[i] == exponent[i]); +} + +coefficient_test = qmckl_get_ao_basis_coefficient(context); +for (int64_t i=0 ; i < prim_num ; ++i) { + assert(coefficient_test[i] == coefficient[i]); +} + +prim_factor_test = qmckl_get_ao_basis_prim_factor (context); +for (int64_t i=0 ; i < prim_num ; ++i) { + assert(prim_factor_test[i] == prim_factor[i]); +} + +ao_num_test = qmckl_get_ao_basis_ao_num(context); +assert(ao_num == ao_num_test); + +ao_factor_test = qmckl_get_ao_basis_ao_factor (context); +for (int64_t i=0 ; i < ao_num ; ++i) { + assert(ao_factor_test[i] == ao_factor[i]); +} + #+end_src * Radial part @@ -2136,7 +2222,7 @@ qmckl_exit_code qmckl_provide_ao_basis_shell_vgl(qmckl_context context) if (ctx->ao_basis.shell_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 * + mem_info.size = ctx->ao_basis.shell_num * 5 * ctx->electron.num * ctx->electron.walk_num * sizeof(double); double* shell_vgl = (double*) qmckl_malloc(context, mem_info); @@ -2296,24 +2382,26 @@ integer function qmckl_compute_ao_basis_shell_gaussian_vgl_f(context, & end function qmckl_compute_ao_basis_shell_gaussian_vgl_f #+end_src +# #+CALL: generate_c_header(table=qmckl_ao_basis_shell_gaussian_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_ao_basis_shell_gaussian_vgl")) - #+begin_src c :tangle (eval h_private_func) :comments org :exports none -qmckl_exit_code qmckl_compute_ao_basis_shell_gaussian_vgl( + #+RESULTS: + #+begin_src c :tangle (eval h_private_func) :comments org + qmckl_exit_code qmckl_compute_ao_basis_shell_gaussian_vgl ( const qmckl_context context, - const int64_t prim_num, - const int64_t shell_num, - const int64_t elec_num, - const int64_t nucl_num, - const int64_t walk_num, + const int64_t prim_num, + const int64_t shell_num, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t walk_num, const int64_t* nucleus_shell_num, - const int64_t* shell_prim_index, const int64_t* nucleus_index, + const int64_t* shell_prim_index, const int64_t* shell_prim_num, - const double* elec_coord, - const double* nucl_coord, - const double* expo, - const double* coef_normalized, - double* const shell_vgl); + const double* elec_coord, + const double* nucl_coord, + const double* expo, + const double* coef_normalized, + double* const shell_vgl ); #+end_src #+CALL: generate_c_interface(table=qmckl_ao_basis_shell_gaussian_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_ao_basis_shell_gaussian_vgl")) @@ -2408,50 +2496,50 @@ nucl_2 = np.array( [ 1.168459237342663e+00, 1.125660720053393e+00, 2.83337031 #double prim_vgl[prim_num][5][walk_num][elec_num]; x = elec_26_w1 ; y = nucl_1 -a = [( 8.236000E+03, -1.130000E-04 ), - ( 1.235000E+03, -8.780000E-04 ), - ( 2.808000E+02, -4.540000E-03 ), - ( 7.927000E+01, -1.813300E-02 ), - ( 2.559000E+01, -5.576000E-02 ), - ( 8.997000E+00, -1.268950E-01 ), - ( 3.319000E+00, -1.703520E-01 ), - ( 9.059000E-01, 1.403820E-01 ), - ( 3.643000E-01, 5.986840E-01 ), - ( 1.285000E-01, 3.953890E-01 )] +a = [( 8.236000E+03, -1.130000E-04 * 6.1616545431994848e+02 ), + ( 1.235000E+03, -8.780000E-04 * 1.4847738511079908e+02 ), + ( 2.808000E+02, -4.540000E-03 * 4.8888635917437597e+01 ), + ( 7.927000E+01, -1.813300E-02 * 1.8933972232608955e+01 ), + ( 2.559000E+01, -5.576000E-02 * 8.1089160941724145e+00 ), + ( 8.997000E+00, -1.268950E-01 * 3.7024003863155635e+00 ), + ( 3.319000E+00, -1.703520E-01 * 1.7525302846177560e+00 ), + ( 9.059000E-01, 1.403820E-01 * 6.6179013183966806e-01 ), + ( 3.643000E-01, 5.986840E-01 * 3.3419848027174592e-01 ), + ( 1.285000E-01, 3.953890E-01 * 1.5296336817449557e-01 )] -print ( "[1][0][0][26] : %e"% f(a,x,y)) -print ( "[1][1][0][26] : %e"% df(a,x,y,1)) -print ( "[1][2][0][26] : %e"% df(a,x,y,2)) -print ( "[1][3][0][26] : %e"% df(a,x,y,3)) -print ( "[1][4][0][26] : %e"% lf(a,x,y)) +print ( "[1][0][0][26] : %25.15e"% f(a,x,y)) +print ( "[1][1][0][26] : %25.15e"% df(a,x,y,1)) +print ( "[1][2][0][26] : %25.15e"% df(a,x,y,2)) +print ( "[1][3][0][26] : %25.15e"% df(a,x,y,3)) +print ( "[1][4][0][26] : %25.15e"% lf(a,x,y)) x = elec_15_w2 ; y = nucl_2 -a = [(3.387000E+01, 6.068000E-03), - (5.095000E+00, 4.530800E-02), - (1.159000E+00, 2.028220E-01), - (3.258000E-01, 5.039030E-01), - (1.027000E-01, 3.834210E-01)] +a = [(3.387000E+01, 6.068000E-03 *1.0006253235944540e+01), + (5.095000E+00, 4.530800E-02 *2.4169531573445120e+00), + (1.159000E+00, 2.028220E-01 *7.9610924849766440e-01), + (3.258000E-01, 5.039030E-01 *3.0734305383061117e-01), + (1.027000E-01, 3.834210E-01 *1.2929684417481876e-01)] -print ( "[14][0][1][15] : %e"% f(a,x,y)) -print ( "[14][1][1][15] : %e"% df(a,x,y,1)) -print ( "[14][2][1][15] : %e"% df(a,x,y,2)) -print ( "[14][3][1][15] : %e"% df(a,x,y,3)) -print ( "[14][4][1][15] : %e"% lf(a,x,y)) +print ( "[0][1][15][14] : %25.15e"% f(a,x,y)) +print ( "[1][1][15][14] : %25.15e"% df(a,x,y,1)) +print ( "[2][1][15][14] : %25.15e"% df(a,x,y,2)) +print ( "[3][1][15][14] : %25.15e"% df(a,x,y,3)) +print ( "[4][1][15][14] : %25.15e"% lf(a,x,y)) #+end_src #+RESULTS: #+begin_example - [1][0][0][26] : 1.875569e-01 - [1][1][0][26] : -2.615250e-02 - [1][2][0][26] : -1.333535e-01 - [1][3][0][26] : 1.218483e-01 - [1][4][0][26] : 3.227973e-02 - [14][0][1][15] : 4.509748e-02 - [14][1][1][15] : 3.203918e-02 - [14][2][1][15] : 2.887081e-02 - [14][3][1][15] : 5.836910e-03 - [14][4][1][15] : 1.564721e-02 + [1][0][0][26] : 3.564393437193867e-02 + [1][1][0][26] : -6.030177988891605e-03 + [1][2][0][26] : -3.074832579871845e-02 + [1][3][0][26] : 2.809546963133958e-02 + [1][4][0][26] : 1.903338597841753e-02 + [0][1][15][14] : 5.928089771361000e-03 + [1][1][15][14] : 4.355862298893037e-03 + [2][1][15][14] : 3.925108924950765e-03 + [3][1][15][14] : 7.935527764416084e-04 + [4][1][15][14] : 2.697495005143935e-03 #+end_example *** Test @@ -2511,6 +2599,22 @@ assert( fabs(shell_vgl[4][1][15][14] - ( 2.708246573703548e-03)) < 1.e-14 ); #+end_src * Polynomial part + + Going from the atomic basis set to AOs implies a systematic + construction of all the angular functions of each shell. We + consider two cases for the angular functions: the real-valued + spherical harmonics, and the polynomials in Cartesian coordinates. + In the case of spherical harmonics, the AOs are ordered in + increasing magnetic quantum number ($-l \le m \le l$), and in the + case of polynomials we choose the canonical ordering, i.e + + \begin{eqnarray} + p & : & p_x, p_y, p_z \nonumber \\ + d & : & d_{xx}, d_{xy}, d_{xz}, d_{yy}, d_{yz}, d_{zz} \nonumber \\ + f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz}, f_{yzz}, f_{zzz} \nonumber \\ + {\rm etc.} \nonumber + \end{eqnarray} + ** General functions for Powers of $x-X_i$ :PROPERTIES: :Name: qmckl_ao_power @@ -2814,7 +2918,6 @@ integer function qmckl_ao_polynomial_vgl_f(context, X, R, lmax, n, L, ldl, VGL, real*8 :: Y(3) integer :: lmax_array(3) real*8 :: pows(-2:lmax,3) - integer, external :: qmckl_ao_power_f double precision :: xy, yz, xz double precision :: da, db, dc, dd @@ -3084,6 +3187,497 @@ end function test_qmckl_ao_polynomial_vgl #+end_src * Combining radial and polynomial parts + +*** TODO Get + + #+begin_src c :comments org :tangle (eval h_func) :noweb yes +qmckl_exit_code qmckl_get_ao_vgl(qmckl_context context, double* const ao_vgl); + #+end_src + + #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none +qmckl_exit_code qmckl_get_ao_vgl(qmckl_context context, double* const ao_vgl) { + + 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; + + qmckl_context_struct* const ctx = (qmckl_context_struct* const) context; + assert (ctx != NULL); + + size_t sze = ctx->ao_basis.ao_num * 5 * ctx->electron.num * ctx->electron.walk_num; + memcpy(ao_vgl, ctx->ao_basis.ao_vgl, sze * sizeof(double)); + + return QMCKL_SUCCESS; +} + #+end_src + + #+begin_src f90 :tangle (eval fh_func) :comments org :exports none + interface + integer(c_int32_t) function qmckl_get_ao_vgl (context, ao_vgl) & + bind(C) + use, intrinsic :: iso_c_binding + import + implicit none + + integer (c_int64_t) , intent(in) , value :: context + double precision, intent(out) :: ao_vgl(*) + end function + end interface + #+end_src + +*** TODO Provide + + #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none +qmckl_exit_code qmckl_provide_ao_vgl(qmckl_context context); + #+end_src + + #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none +qmckl_exit_code qmckl_provide_ao_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_vgl", + NULL); + } + + if(!(ctx->electron.provided)) { + return qmckl_failwith( context, + QMCKL_NOT_PROVIDED, + "qmckl_electron", + NULL); + } + + /* Compute if necessary */ + if (ctx->electron.coord_new_date > ctx->ao_basis.ao_vgl_date) { + + qmckl_exit_code rc; + + /* Provide required data */ + rc = qmckl_provide_ao_basis_shell_vgl(context); + if (rc != QMCKL_SUCCESS) { + return qmckl_failwith( context, rc, "qmckl_provide_ao_basis_shell_vgl", NULL); + } + + /* Allocate array */ + if (ctx->ao_basis.ao_vgl == NULL) { + + qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; + mem_info.size = ctx->ao_basis.ao_num * 5 * ctx->electron.num * + ctx->electron.walk_num * sizeof(double); + double* ao_vgl = (double*) qmckl_malloc(context, mem_info); + + if (ao_vgl == NULL) { + return qmckl_failwith( context, + QMCKL_ALLOCATION_FAILED, + "qmckl_ao_basis_ao_vgl", + NULL); + } + ctx->ao_basis.ao_vgl = ao_vgl; + } + + rc = qmckl_compute_ao_vgl(context, + ctx->ao_basis.ao_num, + ctx->ao_basis.shell_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->electron.walk_num, + ctx->electron.coord_new, + ctx->nucleus.coord, + ctx->ao_basis.nucleus_index, + ctx->ao_basis.nucleus_shell_num, + ctx->ao_basis.nucleus_range, + ctx->ao_basis.nucleus_max_ang_mom, + ctx->ao_basis.shell_ang_mom, + ctx->ao_basis.shell_vgl, + ctx->ao_basis.ao_vgl); + if (rc != QMCKL_SUCCESS) { + return rc; + } + + ctx->ao_basis.ao_vgl_date = ctx->date; + } + + return QMCKL_SUCCESS; +} + #+end_src + +*** TODO Compute + :PROPERTIES: + :Name: qmckl_compute_ao_vgl + :CRetType: qmckl_exit_code + :FRetType: qmckl_exit_code + :END: + + #+NAME: qmckl_ao_vgl_args + | ~qmckl_context~ | ~context~ | in | Global state | + | ~int64_t~ | ~ao_num~ | in | Number of AOs | + | ~int64_t~ | ~shell_num~ | in | Number of shells | + | ~int64_t~ | ~elec_num~ | in | Number of electrons | + | ~int64_t~ | ~nucl_num~ | in | Number of nuclei | + | ~int64_t~ | ~walk_num~ | in | Number of walkers | + | ~double~ | ~elec_coord[walk_num][3][elec_num]~ | in | Electron coordinates | + | ~double~ | ~nucl_coord[3][nucl_num]~ | in | Nuclear coordinates | + | ~int64_t~ | ~nucleus_index[nucl_num]~ | in | Index of the 1st shell of each nucleus | + | ~int64_t~ | ~nucleus_shell_num[nucl_num]~ | in | Number of shells per nucleus | + | ~double~ | ~nucleus_range[nucl_num]~ | in | Range beyond which all is zero | + | ~int32_t~ | ~nucleus_max_ang_mom[nucl_num]~ | in | Maximum angular momentum per nucleus | + | ~int32_t~ | ~shell_ang_mom[shell_num]~ | in | Angular momentum of each shell | + | ~double~ | ~shell_vgl[5][walk_num][elec_num][shell_num]~ | in | Value, gradients and Laplacian of the shells | + | ~double~ | ~ao_vgl[5][walk_num][elec_num][ao_num]~ | out | Value, gradients and Laplacian of the AOs | + + #+begin_src f90 :comments org :tangle (eval f) :noweb yes +integer function qmckl_compute_ao_vgl_f(context, & + ao_num, shell_num, elec_num, nucl_num, walk_num, & + elec_coord, nucl_coord, nucleus_index, nucleus_shell_num, & + nucleus_range, nucleus_max_ang_mom, shell_ang_mom, & + shell_vgl, ao_vgl) & + result(info) + use qmckl + implicit none + integer(qmckl_context), intent(in) :: context + integer*8 , intent(in) :: ao_num + integer*8 , intent(in) :: shell_num + integer*8 , intent(in) :: elec_num + integer*8 , intent(in) :: nucl_num + integer*8 , intent(in) :: walk_num + double precision , intent(in) :: elec_coord(elec_num,3,walk_num) + double precision , intent(in) :: nucl_coord(nucl_num,3) + integer*8 , intent(in) :: nucleus_index(nucl_num) + integer*8 , intent(in) :: nucleus_shell_num(nucl_num) + double precision , intent(in) :: nucleus_range(nucl_num) + integer , intent(in) :: nucleus_max_ang_mom(nucl_num) + integer , intent(in) :: shell_ang_mom(shell_num) + double precision , intent(in) :: shell_vgl(shell_num,elec_num,walk_num,5) + double precision , intent(out) :: ao_vgl(ao_num,elec_num,walk_num,5) + + double precision :: e_coord(3), n_coord(3) + integer*8 :: n_poly + integer :: l, il, k + integer*8 :: ielec, inucl, ishell, iwalk + integer :: lstart(0:20) + double precision :: x, y, z, r2 + double precision :: cutoff + integer, external :: qmckl_ao_polynomial_vgl_f + + double precision, allocatable :: poly_vgl(:,:) + integer , allocatable :: powers(:,:) + + allocate(poly_vgl(5,ao_num), powers(3,ao_num)) + + ! Pre-computed data + do l=0,20 + lstart(l) = l*(l+1)*(l+2)/6 +1 + end do + + info = QMCKL_SUCCESS + + ! Don't compute polynomials when the radial part is zero. + ! TODO : Use numerical precision here + cutoff = -dlog(1.d-15) + + do iwalk = 1,walk_num + do ielec = 1, elec_num + e_coord(1) = elec_coord(ielec,1,iwalk) + e_coord(2) = elec_coord(ielec,2,iwalk) + e_coord(3) = elec_coord(ielec,3,iwalk) + k=1 + do inucl=1,nucl_num + n_coord(1) = nucl_coord(inucl,1) + n_coord(2) = nucl_coord(inucl,2) + n_coord(3) = nucl_coord(inucl,3) + + ! Test if the electron is in the range of the nucleus + x = e_coord(1) - n_coord(1) + y = e_coord(2) - n_coord(2) + z = e_coord(3) - n_coord(3) + + r2 = x*x + z*z + z*z + + if (r2 > cutoff*nucleus_range(inucl)) then + cycle + end if + + ! Compute polynomials + info = qmckl_ao_polynomial_vgl_f(context, e_coord, n_coord, & + nucleus_max_ang_mom(inucl), n_poly, powers, 3_8, & + poly_vgl, 5_8) + + ! Loop over shells + do ishell = nucleus_index(inucl)+1, nucleus_index(inucl)+nucleus_shell_num(inucl) + l = shell_ang_mom(ishell) + do il = lstart(l), lstart(l+1)-1 + ! Value + ao_vgl(k,ielec,iwalk,1) = & + poly_vgl(1,il) * shell_vgl(ishell,ielec,iwalk,1) + + ! Grad_x + ao_vgl(k,ielec,iwalk,2) = & + poly_vgl(2,il) * shell_vgl(ishell,ielec,iwalk,1) + & + poly_vgl(1,il) * shell_vgl(ishell,ielec,iwalk,2) + + ! Grad_y + ao_vgl(k,ielec,iwalk,3) = & + poly_vgl(3,il) * shell_vgl(ishell,ielec,iwalk,1) + & + poly_vgl(1,il) * shell_vgl(ishell,ielec,iwalk,3) + + ! Grad_z + ao_vgl(k,ielec,iwalk,4) = & + poly_vgl(4,il) * shell_vgl(ishell,ielec,iwalk,1) + & + poly_vgl(1,il) * shell_vgl(ishell,ielec,iwalk,4) + + ! Lapl_z + ao_vgl(k,ielec,iwalk,5) = & + poly_vgl(5,il) * shell_vgl(ishell,ielec,iwalk,1) + & + poly_vgl(1,il) * shell_vgl(ishell,ielec,iwalk,5) + & + 2.d0 * ( & + poly_vgl(2,il) * shell_vgl(ishell,ielec,iwalk,2) + & + poly_vgl(3,il) * shell_vgl(ishell,ielec,iwalk,3) + & + poly_vgl(4,il) * shell_vgl(ishell,ielec,iwalk,4) ) + + k = k+1 + end do + end do + end do + end do + end do + + deallocate(poly_vgl, powers) +end function qmckl_compute_ao_vgl_f + #+end_src + +# #+CALL: generate_c_header(table=qmckl_ao_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_ao_vgl")) + + #+RESULTS: + #+begin_src c :tangle (eval h_private_func) :comments org + qmckl_exit_code qmckl_compute_ao_vgl ( + const qmckl_context context, + const int64_t ao_num, + const int64_t shell_num, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t walk_num, + const double* elec_coord, + const double* nucl_coord, + const int64_t* nucleus_index, + const int64_t* nucleus_shell_num, + const double* nucleus_range, + const int32_t* nucleus_max_ang_mom, + const int32_t* shell_ang_mom, + const double* shell_vgl, + double* const ao_vgl ); + #+end_src + + #+CALL: generate_c_interface(table=qmckl_ao_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_ao_vgl")) + + #+RESULTS: + #+begin_src f90 :tangle (eval f) :comments org :exports none + integer(c_int32_t) function qmckl_compute_ao_vgl & + (context, & + ao_num, & + shell_num, & + elec_num, & + nucl_num, & + walk_num, & + elec_coord, & + nucl_coord, & + nucleus_index, & + nucleus_shell_num, & + nucleus_range, & + nucleus_max_ang_mom, & + shell_ang_mom, & + shell_vgl, & + ao_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 :: ao_num + integer (c_int64_t) , intent(in) , value :: shell_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 + real (c_double ) , intent(in) :: elec_coord(elec_num,3,walk_num) + real (c_double ) , intent(in) :: nucl_coord(nucl_num,3) + integer (c_int64_t) , intent(in) :: nucleus_index(nucl_num) + integer (c_int64_t) , intent(in) :: nucleus_shell_num(nucl_num) + real (c_double ) , intent(in) :: nucleus_range(nucl_num) + integer (c_int32_t) , intent(in) :: nucleus_max_ang_mom(nucl_num) + integer (c_int32_t) , intent(in) :: shell_ang_mom(shell_num) + real (c_double ) , intent(in) :: shell_vgl(shell_num,elec_num,walk_num,5) + real (c_double ) , intent(out) :: ao_vgl(ao_num,elec_num,walk_num,5) + + integer(c_int32_t), external :: qmckl_compute_ao_vgl_f + info = qmckl_compute_ao_vgl_f & + (context, & + ao_num, & + shell_num, & + elec_num, & + nucl_num, & + walk_num, & + elec_coord, & + nucl_coord, & + nucleus_index, & + nucleus_shell_num, & + nucleus_range, & + nucleus_max_ang_mom, & + shell_ang_mom, & + shell_vgl, & + ao_vgl) + + end function qmckl_compute_ao_vgl + #+end_src + + #+begin_src python :results output :exports none +import numpy as np + +def f(a,x,y): + return np.sum( [c * np.exp( -b*(np.linalg.norm(x-y))**2) for b,c in a] ) + +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( [ -2.302574592081335e+00, -3.542027060505035e-01, -5.334129934317614e-02] ) + +#double prim_vgl[prim_num][5][walk_num][elec_num]; +x = elec_26_w1 ; y = nucl_1 +a = [( 403.830000, 0.001473 * 5.9876577632594533e+04), + ( 121.170000, 0.012672 * 7.2836806319891484e+03), + ( 46.345000, 0.058045 * 1.3549226646722386e+03), + ( 19.721000, 0.170510 * 3.0376315094739988e+02), + ( 8.862400, 0.318596 * 7.4924579607137730e+01), + ( 3.996200, 0.384502 * 1.8590543353806009e+01), + ( 1.763600, 0.273774 * 4.4423176930919421e+00), + ( 0.706190, 0.074397 * 8.9541051939952665e-01)] + +print ( "[0][0][26][219] : %25.15e"%(f(a,x,y) * (x[0] - y[0])**2) ) +print ( "[1][0][26][219] : %25.15e"%(df(a,x,y,1)* (x[0] - y[0]) * (x[1] - y[1]) + 2.*f(a,x,y) * (x[0] - y[0])) ) + +print ( "[0][0][26][220] : %25.15e"%(f(a,x,y) * (x[0] - y[0]) * (x[1] - y[1])) ) +print ( "[1][0][26][220] : %25.15e"%(df(a,x,y,1)* (x[0] - y[0]) * (x[1] - y[1]) + f(a,x,y) * (x[1] - y[1])) ) + +print ( "[0][0][26][221] : %25.15e"%(f(a,x,y) * (x[0] - y[0]) * (x[2] - y[2])) ) +print ( "[1][0][26][221] : %25.15e"%(df(a,x,y,1)* (x[0] - y[0]) * (x[2] - y[2]) + f(a,x,y) * (x[2] - y[2])) ) + +print ( "[0][0][26][222] : %25.15e"%(f(a,x,y) * (x[1] - y[1]) * (x[1] - y[1])) ) +print ( "[1][0][26][222] : %25.15e"%(df(a,x,y,1)* (x[1] - y[1]) * (x[1] - y[1])) ) + +print ( "[0][0][26][223] : %25.15e"%(f(a,x,y) * (x[1] - y[1]) * (x[2] - y[2])) ) +print ( "[1][0][26][223] : %25.15e"%(df(a,x,y,1)* (x[1] - y[1]) * (x[2] - y[2])) ) + +print ( "[0][0][26][224] : %25.15e"%(f(a,x,y) * (x[2] - y[2]) * (x[2] - y[2])) ) +print ( "[1][0][26][224] : %25.15e"%(df(a,x,y,1)* (x[2] - y[2]) * (x[2] - y[2])) ) + + #+end_src + + #+RESULTS: + #+begin_example + [0][0][26][219] : 1.020302912653649e-08 + [1][0][26][219] : -4.153046808203204e-08 + [0][0][26][220] : 8.756380857379661e-09 + [1][0][26][220] : -4.460176677299534e-08 + [0][0][26][221] : -2.705688401075445e-09 + [1][0][26][221] : 1.378177639720419e-08 + [0][0][26][222] : 7.514847283937212e-09 + [1][0][26][222] : -4.025905373647693e-08 + [0][0][26][223] : -2.322059246071533e-09 + [1][0][26][223] : 1.243989457599443e-08 + [0][0][26][224] : 7.175074806631758e-10 + [1][0][26][224] : -3.843880138733679e-09 + #+end_example + +*** TODO Test + + #+begin_src c :tangle (eval c_test) :exports none +{ +#define walk_num chbrclf_walk_num +#define elec_num chbrclf_elec_num +#define shell_num chbrclf_shell_num +#define ao_num chbrclf_ao_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 ao_vgl[5][walk_num][elec_num][ao_num]; + +rc = qmckl_get_ao_vgl(context, &(ao_vgl[0][0][0][0])); +assert (rc == QMCKL_SUCCESS); + +printf("\n"); +printf(" ao_vgl ao_vgl[0][0][26][219] %25.15e\n", ao_vgl[0][0][26][219]); +printf(" ao_vgl ao_vgl[1][0][26][219] %25.15e\n", ao_vgl[1][0][26][219]); +printf(" ao_vgl ao_vgl[0][0][26][220] %25.15e\n", ao_vgl[0][0][26][220]); +printf(" ao_vgl ao_vgl[1][0][26][220] %25.15e\n", ao_vgl[1][0][26][220]); +printf(" ao_vgl ao_vgl[0][0][26][221] %25.15e\n", ao_vgl[0][0][26][221]); +printf(" ao_vgl ao_vgl[1][0][26][221] %25.15e\n", ao_vgl[1][0][26][221]); +printf(" ao_vgl ao_vgl[0][0][26][222] %25.15e\n", ao_vgl[0][0][26][222]); +printf(" ao_vgl ao_vgl[1][0][26][222] %25.15e\n", ao_vgl[1][0][26][222]); +printf(" ao_vgl ao_vgl[0][0][26][223] %25.15e\n", ao_vgl[0][0][26][223]); +printf(" ao_vgl ao_vgl[1][0][26][223] %25.15e\n", ao_vgl[1][0][26][223]); +printf(" ao_vgl ao_vgl[0][0][26][224] %25.15e\n", ao_vgl[0][0][26][224]); +printf(" ao_vgl ao_vgl[1][0][26][224] %25.15e\n", ao_vgl[1][0][26][224]); +printf("\n"); + +assert( fabs(ao_vgl[0][0][26][219] - ( 1.020298798341620e-08)) < 1.e-14 ); +assert( fabs(ao_vgl[1][0][26][219] - ( -4.928035238010602e-08)) < 1.e-14 ); +assert( fabs(ao_vgl[0][0][26][220] - ( 8.756345547784206e-09)) < 1.e-14 ); +assert( fabs(ao_vgl[1][0][26][220] - ( -4.460158690983819e-08)) < 1.e-14 ); +assert( fabs(ao_vgl[0][0][26][221] - ( -2.705677490544664e-09)) < 1.e-14 ); +assert( fabs(ao_vgl[1][0][26][221] - ( 1.378172082017231e-08)) < 1.e-14 ); +assert( fabs(ao_vgl[0][0][26][222] - ( 7.514816980753531e-09)) < 1.e-14 ); +assert( fabs(ao_vgl[1][0][26][222] - ( -4.025889138635182e-08)) < 1.e-14 ); +assert( fabs(ao_vgl[0][0][26][223] - ( -2.322049882502961e-09)) < 1.e-14 ); +assert( fabs(ao_vgl[1][0][26][223] - ( 1.243984441042288e-08)) < 1.e-14 ); +assert( fabs(ao_vgl[0][0][26][224] - ( 7.175045873560788e-10)) < 1.e-14 ); +assert( fabs(ao_vgl[1][0][26][224] - ( -3.843864637762753e-09)) < 1.e-14 ); +} + + #+end_src + * End of files :noexport: #+begin_src c :tangle (eval h_private_type) diff --git a/org/qmckl_tests.org b/org/qmckl_tests.org index 7d80c03..61f3151 100644 --- a/org/qmckl_tests.org +++ b/org/qmckl_tests.org @@ -528,7 +528,7 @@ F 1 #define chbrclf_prim_num 297 #define chbrclf_ao_num 263 -int64_t chbrclf_basis_nucleus_index[chbrclf_nucl_num] = {0, 14, 23, 27, 53}; +int64_t chbrclf_basis_nucleus_index[chbrclf_nucl_num] = {0, 14, 23, 37, 53}; int64_t chbrclf_basis_nucleus_shell_num[chbrclf_nucl_num] = {14, 9, 14, 16, 19}; diff --git a/tools/lib.org b/tools/lib.org index 01d86fb..d8e642a 100644 --- a/tools/lib.org +++ b/tools/lib.org @@ -96,7 +96,6 @@ def parse_table(table): return result #+END_SRC - *** Generates a C header #+NAME: generate_c_header @@ -129,7 +128,6 @@ return template #+END_SRC - *** Generates a C interface to the Fortran function #+NAME: generate_c_interface