diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index be954fd..3070ca3 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -6039,7 +6039,7 @@ qmckl_exit_code qmckl_provide_en_distance_rescaled_deriv_e(qmckl_context context | ~elec_num~ | ~int64_t~ | in | Number of electrons | | ~nucl_num~ | ~int64_t~ | in | Number of nuclei | | ~type_nucl_num~ | ~int64_t~ | in | Number of nucleus types | - | ~type_nucl_vector~ | ~int64_t[type_nucl_num]~ | in | Array of nucleus types | + | ~type_nucl_vector~ | ~int64_t[nucl_num]~ | in | Array of nucleus types | | ~rescale_factor_en~ | ~double[nucl_num]~ | in | The factors for rescaled distances | | ~walk_num~ | ~int64_t~ | in | Number of walkers | | ~elec_coord~ | ~double[3][walk_num][elec_num]~ | in | Electron coordinates | @@ -6057,7 +6057,7 @@ integer function qmckl_compute_en_distance_rescaled_deriv_e_f(context, elec_num, integer*8 , intent(in) :: elec_num integer*8 , intent(in) :: nucl_num integer*8 , intent(in) :: type_nucl_num - integer*8 , intent(in) :: type_nucl_vector(type_nucl_num) + integer*8 , intent(in) :: type_nucl_vector(nucl_num) double precision , intent(in) :: rescale_factor_en(nucl_num) integer*8 , intent(in) :: walk_num double precision , intent(in) :: elec_coord(elec_num,walk_num,3) @@ -6142,7 +6142,7 @@ qmckl_exit_code qmckl_compute_en_distance_rescaled_deriv_e ( 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 :: type_nucl_num - integer (c_int64_t) , intent(in) :: type_nucl_vector(type_nucl_num) + integer (c_int64_t) , intent(in) :: type_nucl_vector(nucl_num) real (c_double ) , intent(in) :: rescale_factor_en(nucl_num) integer (c_int64_t) , intent(in) , value :: walk_num real (c_double ) , intent(in) :: elec_coord(elec_num,walk_num,3) @@ -6349,7 +6349,7 @@ qmckl_exit_code qmckl_provide_een_rescaled_n(qmckl_context context) | ~elec_num~ | ~int64_t~ | in | Number of electrons | | ~nucl_num~ | ~int64_t~ | in | Number of atoms | | ~type_nucl_num~ | ~int64_t~ | in | Number of atom types | - | ~type_nucl_vector~ | ~int64_t[type_nucl_num]~ | in | Types of atoms | + | ~type_nucl_vector~ | ~int64_t[nucl_num]~ | in | Types of atoms | | ~cord_num~ | ~int64_t~ | in | Order of polynomials | | ~rescale_factor_en~ | ~double[nucl_num]~ | in | Factor to rescale ee distances | | ~en_distance~ | ~double[walk_num][elec_num][nucl_num]~ | in | Electron-nucleus distances | @@ -6368,7 +6368,7 @@ integer function qmckl_compute_een_rescaled_n_f( & integer*8 , intent(in) :: elec_num integer*8 , intent(in) :: nucl_num integer*8 , intent(in) :: type_nucl_num - integer*8 , intent(in) :: type_nucl_vector(type_nucl_num) + integer*8 , intent(in) :: type_nucl_vector(nucl_num) integer*8 , intent(in) :: cord_num double precision , intent(in) :: rescale_factor_en(type_nucl_num) double precision , intent(in) :: en_distance(elec_num,nucl_num,walk_num) @@ -6520,7 +6520,7 @@ qmckl_exit_code qmckl_compute_een_rescaled_n ( 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 :: type_nucl_num - integer (c_int64_t) , intent(in) :: type_nucl_vector(type_nucl_num) + integer (c_int64_t) , intent(in) :: type_nucl_vector(nucl_num) integer (c_int64_t) , intent(in) , value :: cord_num real (c_double ) , intent(in) :: rescale_factor_en(nucl_num) real (c_double ) , intent(in) :: en_distance(nucl_num,elec_num,walk_num) @@ -6760,7 +6760,7 @@ qmckl_exit_code qmckl_provide_een_rescaled_n_deriv_e(qmckl_context context) | ~elec_num~ | ~int64_t~ | in | Number of electrons | | ~nucl_num~ | ~int64_t~ | in | Number of atoms | | ~type_nucl_num~ | ~int64_t~ | in | Number of atom types | - | ~type_nucl_vector~ | ~int64_t[type_nucl_num]~ | in | Types of atoms | + | ~type_nucl_vector~ | ~int64_t[nucl_num]~ | in | Types of atoms | | ~cord_num~ | ~int64_t~ | in | Order of polynomials | | ~rescale_factor_en~ | ~double[nucl_num]~ | in | Factor to rescale ee distances | | ~coord_ee~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates | @@ -6782,7 +6782,7 @@ integer function qmckl_compute_factor_een_rescaled_n_deriv_e_f( & integer*8 , intent(in) :: elec_num integer*8 , intent(in) :: nucl_num integer*8 , intent(in) :: type_nucl_num - integer*8 , intent(in) :: type_nucl_vector(type_nucl_num) + integer*8 , intent(in) :: type_nucl_vector(nucl_num) integer*8 , intent(in) :: cord_num double precision , intent(in) :: rescale_factor_en(type_nucl_num) double precision , intent(in) :: coord_ee(elec_num,3,walk_num) @@ -6915,7 +6915,7 @@ end function qmckl_compute_factor_een_rescaled_n_deriv_e_f 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 :: type_nucl_num - integer (c_int64_t) , intent(in) :: type_nucl_vector(type_nucl_num) + integer (c_int64_t) , intent(in) :: type_nucl_vector(nucl_num) integer (c_int64_t) , intent(in) , value :: cord_num real (c_double ) , intent(in) :: rescale_factor_en(nucl_num) real (c_double ) , intent(in) :: coord_ee(elec_num,3,walk_num) @@ -7566,11 +7566,11 @@ qmckl_exit_code qmckl_compute_dim_c_vector ( |--------------------+----------------------------------------+--------+------------------------------| | ~context~ | ~qmckl_context~ | in | Global state | | ~nucl_num~ | ~int64_t~ | in | Number of atoms | - | ~dim_c_vector~ | ~int64_t~ | in | dimension of cord full table | + | ~dim_c_vector~ | ~int64_t~ | in | dimension of cord full table | | ~type_nucl_num~ | ~int64_t~ | in | dimension of cord full table | | ~type_nucl_vector~ | ~int64_t[nucl_num]~ | in | dimension of cord full table | - | ~c_vector~ | ~double[dim_c_vector][type_nucl_num]~ | in | dimension of cord full table | - | ~c_vector_full~ | ~double[dim_c_vector][nucl_num]~ | out | Full list of coefficients | + | ~c_vector~ | ~double[dim_c_vector][type_nucl_num]~ | in | dimension of cord full table | + | ~c_vector_full~ | ~double[dim_c_vector][nucl_num]~ | out | Full list of coefficients | #+begin_src f90 :comments org :tangle (eval f) :noweb yes integer function qmckl_compute_c_vector_full_doc_f( &