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Change API to be able to pass array(:,:,:) kind of objects #772

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merged 3 commits into from
Oct 6, 2022
Merged

Change API to be able to pass array(:,:,:) kind of objects #772

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ba33fc2
change api to be able to pass array(:,:,:) kind of objects
toxa81 Oct 5, 2022
9004d29
change api to be able to pass array(:,:,:) kind of objects
toxa81 Oct 5, 2022
c47936f
change api to be able to pass array(:,:,:) kind of objects
toxa81 Oct 5, 2022
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change api to be able to pass array(:,:,:) kind of objects
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@toxa81
toxa81 committed Oct 5, 2022
commit ba33fc2ec322708e69b9dd5fa8daa2140a7e4027
11 changes: 7 additions & 4 deletions src/api/generate_api.py
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Original file line number Diff line number Diff line change
Expand Up @@ -55,7 +55,7 @@ def __init__(self, attr_str):
idx1 = attr_str.find('(', idx)
idx2 = attr_str.find(')', idx1)
if idx1 != -1 and idx2 != -1 and idx2 > idx1:
self.dimension_ = attr_str[idx:idx2+1]
self.dimension_ = attr_str[idx1:idx2+1]
attr_str = attr_str[:idx] + attr_str[idx2+1:]
else:
raise Exception(f'wrong attribute string: {attr_str}')
Expand Down Expand Up @@ -138,10 +138,13 @@ def write_fortran_api_arg(self, out):
out.write(', value')
else:
out.write(', target')
if self.attr().dimension() != 'scalar':
out.write(f', {self.attr().dimension()}')
#if self.attr().dimension() != 'scalar':
# out.write(f', {self.attr().dimension()}')

out.write(f', intent({self.attr().intent()}) :: {self.name()}\n')
out.write(f', intent({self.attr().intent()}) :: {self.name()}')
if self.attr().dimension() != 'scalar':
out.write(f'{self.attr().dimension()}')
out.write('\n')

def write_interface_api_arg(self, out):
if self.type_id() == 'func':
Expand Down
116 changes: 58 additions & 58 deletions src/api/sirius.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -485,7 +485,7 @@ subroutine sirius_set_parameters(handler,lmax_apw,lmax_rho,lmax_pot,num_fv_state
integer, optional, target, intent(in) :: num_mag_dims
real(8), optional, target, intent(in) :: pw_cutoff
real(8), optional, target, intent(in) :: gk_cutoff
integer, optional, target, dimension(3), intent(in) :: fft_grid_size
integer, optional, target, intent(in) :: fft_grid_size(3)
integer, optional, target, intent(in) :: auto_rmt
logical, optional, target, intent(in) :: gamma_point
logical, optional, target, intent(in) :: use_symmetry
Expand Down Expand Up @@ -805,7 +805,7 @@ subroutine sirius_get_parameters(handler,lmax_apw,lmax_rho,lmax_pot,num_fv_state
integer, optional, target, intent(out) :: num_mag_dims
real(8), optional, target, intent(out) :: pw_cutoff
real(8), optional, target, intent(out) :: gk_cutoff
integer, optional, target, dimension(3), intent(out) :: fft_grid_size
integer, optional, target, intent(out) :: fft_grid_size(3)
integer, optional, target, intent(out) :: auto_rmt
logical, optional, target, intent(out) :: gamma_point
logical, optional, target, intent(out) :: use_symmetry
Expand Down Expand Up @@ -1055,7 +1055,7 @@ subroutine sirius_set_mpi_grid_dims(handler,ndims,dims,error_code)
!
type(sirius_context_handler), target, intent(in) :: handler
integer, target, intent(in) :: ndims
integer, target, dimension(ndims), intent(in) :: dims
integer, target, intent(in) :: dims(ndims)
integer, optional, target, intent(out) :: error_code
!
type(C_PTR) :: handler_ptr
Expand Down Expand Up @@ -1098,9 +1098,9 @@ subroutine sirius_set_lattice_vectors(handler,a1,a2,a3,error_code)
implicit none
!
type(sirius_context_handler), target, intent(in) :: handler
real(8), target, dimension(3), intent(in) :: a1
real(8), target, dimension(3), intent(in) :: a2
real(8), target, dimension(3), intent(in) :: a3
real(8), target, intent(in) :: a1(3)
real(8), target, intent(in) :: a2(3)
real(8), target, intent(in) :: a3(3)
integer, optional, target, intent(out) :: error_code
!
type(C_PTR) :: handler_ptr
Expand Down Expand Up @@ -1274,8 +1274,8 @@ subroutine sirius_set_periodic_function_ptr(handler,label,f_mt,f_rg,error_code)
!
type(sirius_ground_state_handler), target, intent(in) :: handler
character(*), target, intent(in) :: label
real(8), optional, target, intent(in) :: f_mt
real(8), optional, target, intent(in) :: f_rg
real(8), optional, target, intent(in) :: f_mt(:,:,:)
real(8), optional, target, intent(in) :: f_rg(:)
integer, optional, target, intent(out) :: error_code
!
type(C_PTR) :: handler_ptr
Expand Down Expand Up @@ -1332,7 +1332,7 @@ subroutine sirius_set_periodic_function(handler,label,f_rg,f_rg_global,error_cod
!
type(sirius_ground_state_handler), target, intent(in) :: handler
character(*), target, intent(in) :: label
real(8), optional, target, dimension(*), intent(in) :: f_rg
real(8), optional, target, intent(in) :: f_rg(:)
logical, optional, target, intent(in) :: f_rg_global
integer, optional, target, intent(out) :: error_code
!
Expand Down Expand Up @@ -1399,11 +1399,11 @@ subroutine sirius_get_periodic_function(handler,label,f_mt,lmmax,max_num_mt_poin
!
type(sirius_ground_state_handler), target, intent(in) :: handler
character(*), target, intent(in) :: label
real(8), optional, target, intent(out) :: f_mt
real(8), optional, target, intent(out) :: f_mt(:,:,:)
integer, optional, target, intent(in) :: lmmax
integer, optional, target, intent(in) :: max_num_mt_points
integer, optional, target, intent(in) :: num_atoms
real(8), optional, target, dimension(*), intent(out) :: f_rg
real(8), optional, target, intent(out) :: f_rg(:)
integer, optional, target, intent(in) :: num_rg_points
integer, optional, target, intent(out) :: error_code
!
Expand Down Expand Up @@ -1489,8 +1489,8 @@ subroutine sirius_create_kset(handler,num_kpoints,kpoints,kpoint_weights,init_ks
!
type(sirius_context_handler), target, intent(in) :: handler
integer, target, intent(in) :: num_kpoints
real(8), target, dimension(3,num_kpoints), intent(in) :: kpoints
real(8), target, dimension(num_kpoints), intent(in) :: kpoint_weights
real(8), target, intent(in) :: kpoints(3,num_kpoints)
real(8), target, intent(in) :: kpoint_weights(num_kpoints)
logical, target, intent(in) :: init_kset
type(sirius_kpoint_set_handler), target, intent(out) :: kset_handler
integer, optional, target, intent(out) :: error_code
Expand Down Expand Up @@ -1553,8 +1553,8 @@ subroutine sirius_create_kset_from_grid(handler,k_grid,k_shift,use_symmetry,kset
implicit none
!
type(sirius_context_handler), target, intent(in) :: handler
integer, target, dimension(3), intent(in) :: k_grid
integer, target, dimension(3), intent(in) :: k_shift
integer, target, intent(in) :: k_grid(3)
integer, target, intent(in) :: k_shift(3)
logical, target, intent(in) :: use_symmetry
type(sirius_kpoint_set_handler), target, intent(out) :: kset_handler
integer, optional, target, intent(out) :: error_code
Expand Down Expand Up @@ -1646,7 +1646,7 @@ subroutine sirius_initialize_kset(ks_handler,count,error_code)
implicit none
!
type(sirius_kpoint_set_handler), target, intent(in) :: ks_handler
integer, optional, target, dimension(*), intent(in) :: count
integer, optional, target, intent(in) :: count(*)
integer, optional, target, intent(out) :: error_code
!
type(C_PTR) :: ks_handler_ptr
Expand Down Expand Up @@ -2060,7 +2060,7 @@ subroutine sirius_set_atom_type_radial_grid(handler,label,num_radial_points,radi
type(sirius_context_handler), target, intent(in) :: handler
character(*), target, intent(in) :: label
integer, target, intent(in) :: num_radial_points
real(8), target, dimension(num_radial_points), intent(in) :: radial_points
real(8), target, intent(in) :: radial_points(num_radial_points)
integer, optional, target, intent(out) :: error_code
!
type(C_PTR) :: handler_ptr
Expand Down Expand Up @@ -2116,7 +2116,7 @@ subroutine sirius_set_atom_type_radial_grid_inf(handler,label,num_radial_points,
type(sirius_context_handler), target, intent(in) :: handler
character(*), target, intent(in) :: label
integer, target, intent(in) :: num_radial_points
real(8), target, dimension(num_radial_points), intent(in) :: radial_points
real(8), target, intent(in) :: radial_points(num_radial_points)
integer, optional, target, intent(out) :: error_code
!
type(C_PTR) :: handler_ptr
Expand Down Expand Up @@ -2178,7 +2178,7 @@ subroutine sirius_add_atom_type_radial_function(handler,atom_type,label,rf,num_p
type(sirius_context_handler), target, intent(in) :: handler
character(*), target, intent(in) :: atom_type
character(*), target, intent(in) :: label
real(8), target, dimension(num_points), intent(in) :: rf
real(8), target, intent(in) :: rf(num_points)
integer, target, intent(in) :: num_points
integer, optional, target, intent(in) :: n
integer, optional, target, intent(in) :: l
Expand Down Expand Up @@ -2369,7 +2369,7 @@ subroutine sirius_set_atom_type_dion(handler,label,num_beta,dion,error_code)
type(sirius_context_handler), target, intent(in) :: handler
character(*), target, intent(in) :: label
integer, target, intent(in) :: num_beta
real(8), target, dimension(num_beta, num_beta), intent(in) :: dion
real(8), target, intent(in) :: dion(num_beta, num_beta)
integer, optional, target, intent(out) :: error_code
!
type(C_PTR) :: handler_ptr
Expand Down Expand Up @@ -2424,7 +2424,7 @@ subroutine sirius_set_atom_type_paw(handler,label,core_energy,occupations,num_oc
type(sirius_context_handler), target, intent(in) :: handler
character(*), target, intent(in) :: label
real(8), target, intent(in) :: core_energy
real(8), target, dimension(num_occ), intent(in) :: occupations
real(8), target, intent(in) :: occupations(num_occ)
integer, target, intent(in) :: num_occ
integer, optional, target, intent(out) :: error_code
!
Expand Down Expand Up @@ -2483,8 +2483,8 @@ subroutine sirius_add_atom(handler,label,position,vector_field,error_code)
!
type(sirius_context_handler), target, intent(in) :: handler
character(*), target, intent(in) :: label
real(8), target, dimension(3), intent(in) :: position
real(8), optional, target, dimension(3), intent(in) :: vector_field
real(8), target, intent(in) :: position(3)
real(8), optional, target, intent(in) :: vector_field(3)
integer, optional, target, intent(out) :: error_code
!
type(C_PTR) :: handler_ptr
Expand Down Expand Up @@ -2537,7 +2537,7 @@ subroutine sirius_set_atom_position(handler,ia,position,error_code)
!
type(sirius_context_handler), target, intent(in) :: handler
integer, target, intent(in) :: ia
real(8), target, dimension(3), intent(in) :: position
real(8), target, intent(in) :: position(3)
integer, optional, target, intent(out) :: error_code
!
type(C_PTR) :: handler_ptr
Expand Down Expand Up @@ -2585,10 +2585,10 @@ subroutine sirius_set_pw_coeffs(handler,label,pw_coeffs,transform_to_rg,ngv,gvl,
!
type(sirius_ground_state_handler), target, intent(in) :: handler
character(*), target, intent(in) :: label
complex(8), target, dimension(*), intent(in) :: pw_coeffs
complex(8), target, intent(in) :: pw_coeffs(*)
logical, optional, target, intent(in) :: transform_to_rg
integer, optional, target, intent(in) :: ngv
integer, optional, target, dimension(3, *), intent(in) :: gvl
integer, optional, target, intent(in) :: gvl(3, *)
integer, optional, target, intent(in) :: comm
integer, optional, target, intent(out) :: error_code
!
Expand Down Expand Up @@ -2669,9 +2669,9 @@ subroutine sirius_get_pw_coeffs(handler,label,pw_coeffs,ngv,gvl,comm,error_code)
!
type(sirius_ground_state_handler), target, intent(in) :: handler
character(*), target, intent(in) :: label
complex(8), target, dimension(*), intent(in) :: pw_coeffs
complex(8), target, intent(in) :: pw_coeffs(*)
integer, optional, target, intent(in) :: ngv
integer, optional, target, dimension(3, *), intent(in) :: gvl
integer, optional, target, intent(in) :: gvl(3, *)
integer, optional, target, intent(in) :: comm
integer, optional, target, intent(out) :: error_code
!
Expand Down Expand Up @@ -2979,7 +2979,7 @@ subroutine sirius_set_band_occupancies(ks_handler,ik,ispn,band_occupancies,error
type(sirius_kpoint_set_handler), target, intent(in) :: ks_handler
integer, target, intent(in) :: ik
integer, target, intent(in) :: ispn
real(8), target, dimension(*), intent(in) :: band_occupancies
real(8), target, intent(in) :: band_occupancies(*)
integer, optional, target, intent(out) :: error_code
!
type(C_PTR) :: ks_handler_ptr
Expand Down Expand Up @@ -3029,7 +3029,7 @@ subroutine sirius_get_band_occupancies(ks_handler,ik,ispn,band_occupancies,error
type(sirius_kpoint_set_handler), target, intent(in) :: ks_handler
integer, target, intent(in) :: ik
integer, target, intent(in) :: ispn
real(8), target, dimension(*), intent(out) :: band_occupancies
real(8), target, intent(out) :: band_occupancies(:)
integer, optional, target, intent(out) :: error_code
!
type(C_PTR) :: ks_handler_ptr
Expand Down Expand Up @@ -3079,7 +3079,7 @@ subroutine sirius_get_band_energies(ks_handler,ik,ispn,band_energies,error_code)
type(sirius_kpoint_set_handler), target, intent(in) :: ks_handler
integer, target, intent(in) :: ik
integer, target, intent(in) :: ispn
real(8), target, dimension(*), intent(out) :: band_energies
real(8), target, intent(out) :: band_energies(:)
integer, optional, target, intent(out) :: error_code
!
type(C_PTR) :: ks_handler_ptr
Expand Down Expand Up @@ -3174,7 +3174,7 @@ subroutine sirius_get_forces(handler,label,forces,error_code)
!
type(sirius_ground_state_handler), target, intent(in) :: handler
character(*), target, intent(in) :: label
real(8), target, dimension(3, *), intent(out) :: forces
real(8), target, intent(out) :: forces(3, *)
integer, optional, target, intent(out) :: error_code
!
type(C_PTR) :: handler_ptr
Expand Down Expand Up @@ -3221,7 +3221,7 @@ subroutine sirius_get_stress_tensor(handler,label,stress_tensor,error_code)
!
type(sirius_ground_state_handler), target, intent(in) :: handler
character(*), target, intent(in) :: label
real(8), target, dimension(3, 3), intent(out) :: stress_tensor
real(8), target, intent(out) :: stress_tensor(3, 3)
integer, optional, target, intent(out) :: error_code
!
type(C_PTR) :: handler_ptr
Expand Down Expand Up @@ -3320,10 +3320,10 @@ subroutine sirius_get_wave_functions(ks_handler,vkl,spin,num_gvec_loc,gvec_loc,e
implicit none
!
type(sirius_kpoint_set_handler), target, intent(in) :: ks_handler
real(8), optional, target, dimension(3), intent(in) :: vkl
real(8), optional, target, intent(in) :: vkl(3)
integer, optional, target, intent(in) :: spin
integer, optional, target, intent(in) :: num_gvec_loc
integer, optional, target, dimension(3, *), intent(in) :: gvec_loc
integer, optional, target, intent(in) :: gvec_loc(3, *)
complex(8), optional, target, intent(out) :: evec
integer, optional, target, intent(in) :: ld
integer, optional, target, intent(in) :: num_spin_comp
Expand Down Expand Up @@ -3637,7 +3637,7 @@ subroutine sirius_generate_coulomb_potential(handler,vh_el,error_code)
implicit none
!
type(sirius_ground_state_handler), target, intent(in) :: handler
real(8), optional, target, dimension(*), intent(out) :: vh_el
real(8), optional, target, intent(out) :: vh_el(*)
integer, optional, target, intent(out) :: error_code
!
type(C_PTR) :: handler_ptr
Expand Down Expand Up @@ -3859,9 +3859,9 @@ subroutine sirius_get_gvec_arrays(handler,gvec,gvec_cart,gvec_len,index_by_gvec,
implicit none
!
type(sirius_context_handler), target, intent(in) :: handler
integer, optional, target, dimension(3, *), intent(in) :: gvec
real(8), optional, target, dimension(3, *), intent(in) :: gvec_cart
real(8), optional, target, dimension(*), intent(in) :: gvec_len
integer, optional, target, intent(in) :: gvec(3, *)
real(8), optional, target, intent(in) :: gvec_cart(3, *)
real(8), optional, target, intent(in) :: gvec_len(*)
integer, optional, target, intent(in) :: index_by_gvec
integer, optional, target, intent(out) :: error_code
!
Expand Down Expand Up @@ -4041,11 +4041,11 @@ subroutine sirius_get_gkvec_arrays(ks_handler,ik,num_gkvec,gvec_index,gkvec,gkve
type(sirius_kpoint_set_handler), target, intent(in) :: ks_handler
integer, target, intent(in) :: ik
integer, target, intent(out) :: num_gkvec
integer, target, dimension(*), intent(out) :: gvec_index
real(8), target, dimension(3, *), intent(out) :: gkvec
real(8), target, dimension(3, *), intent(out) :: gkvec_cart
real(8), target, dimension(*), intent(out) :: gkvec_len
real(8), target, dimension(2, *), intent(out) :: gkvec_tp
integer, target, intent(out) :: gvec_index(*)
real(8), target, intent(out) :: gkvec(3, *)
real(8), target, intent(out) :: gkvec_cart(3, *)
real(8), target, intent(out) :: gkvec_len(*)
real(8), target, intent(out) :: gkvec_tp(2, *)
integer, optional, target, intent(out) :: error_code
!
type(C_PTR) :: ks_handler_ptr
Expand Down Expand Up @@ -4110,8 +4110,8 @@ subroutine sirius_get_step_function(handler,cfunig,cfunrg,num_rg_points,error_co
implicit none
!
type(sirius_context_handler), target, intent(in) :: handler
complex(8), target, dimension(*), intent(out) :: cfunig
real(8), target, dimension(*), intent(out) :: cfunrg
complex(8), target, intent(out) :: cfunig(*)
real(8), target, intent(out) :: cfunrg(*)
integer, target, intent(in) :: num_rg_points
integer, optional, target, intent(out) :: error_code
!
Expand Down Expand Up @@ -4507,7 +4507,7 @@ subroutine sirius_set_equivalent_atoms(handler,equivalent_atoms,error_code)
implicit none
!
type(sirius_context_handler), target, intent(in) :: handler
integer, target, dimension(*), intent(in) :: equivalent_atoms
integer, target, intent(in) :: equivalent_atoms(*)
integer, optional, target, intent(out) :: error_code
!
type(C_PTR) :: handler_ptr
Expand Down Expand Up @@ -5044,7 +5044,7 @@ subroutine sirius_get_fv_eigen_values(handler,ik,fv_eval,num_fv_states,error_cod
!
type(sirius_kpoint_set_handler), target, intent(in) :: handler
integer, target, intent(in) :: ik
real(8), target, intent(out) :: fv_eval
real(8), target, intent(out) :: fv_eval(:)
integer, target, intent(in) :: num_fv_states
integer, optional, target, intent(out) :: error_code
!
Expand Down Expand Up @@ -5621,10 +5621,10 @@ subroutine sirius_add_hubbard_atom_pair(handler,atom_pair,translation,n,l,coupli
implicit none
!
type(sirius_context_handler), target, intent(in) :: handler
integer, target, dimension(2), intent(in) :: atom_pair
integer, target, dimension(3), intent(in) :: translation
integer, target, dimension(2), intent(in) :: n
integer, target, dimension(2), intent(in) :: l
integer, target, intent(in) :: atom_pair(2)
integer, target, intent(in) :: translation(3)
integer, target, intent(in) :: n(2)
integer, target, intent(in) :: l(2)
real(8), target, intent(in) :: coupling
integer, optional, target, intent(out) :: error_code
!
Expand Down Expand Up @@ -5690,13 +5690,13 @@ subroutine sirius_linear_solver(handler,vkq,num_gvec_kq_loc,gvec_kq_loc,dpsi,psi
implicit none
!
type(sirius_ground_state_handler), target, intent(in) :: handler
real(8), target, dimension(3), intent(in) :: vkq
real(8), target, intent(in) :: vkq(3)
integer, target, intent(in) :: num_gvec_kq_loc
integer, target, dimension(3, num_gvec_kq_loc), intent(in) :: gvec_kq_loc
complex(8), target, dimension(ld, num_spin_comp), intent(inout) :: dpsi
complex(8), target, dimension(ld, num_spin_comp), intent(in) :: psi
real(8), target, dimension(*), intent(in) :: eigvals
complex(8), target, dimension(ld, num_spin_comp), intent(inout) :: dvpsi
integer, target, intent(in) :: gvec_kq_loc(3, num_gvec_kq_loc)
complex(8), target, intent(inout) :: dpsi(ld, num_spin_comp)
complex(8), target, intent(in) :: psi(ld, num_spin_comp)
real(8), target, intent(in) :: eigvals(*)
complex(8), target, intent(inout) :: dvpsi(ld, num_spin_comp)
integer, target, intent(in) :: ld
integer, target, intent(in) :: num_spin_comp
real(8), target, intent(in) :: alpha_pv
Expand Down
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