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Fixed wrong dimensions

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This commit is contained in:
Anthony Scemama 2022-11-18 13:30:54 +01:00
parent 1b93955506
commit 0f1cf7d147
1 changed files with 12 additions and 12 deletions
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@ -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( &