|
|
@ -130,6 +130,12 @@ interface
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
end function trexio_has_ecp_non_local_power
|
|
|
|
end function trexio_has_ecp_non_local_power
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_has_basis_shell_factor (trex_file) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
end function trexio_has_basis_shell_factor
|
|
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|
|
|
end interface
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_has_basis_shell_center (trex_file) bind(C)
|
|
|
|
integer function trexio_has_basis_shell_center (trex_file) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
@ -148,12 +154,6 @@ interface
|
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|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
end function trexio_has_basis_shell_prim_num
|
|
|
|
end function trexio_has_basis_shell_prim_num
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_has_basis_shell_factor (trex_file) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
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|
|
|
|
|
end function trexio_has_basis_shell_factor
|
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|
|
end interface
|
|
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|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_has_basis_prim_index (trex_file) bind(C)
|
|
|
|
integer function trexio_has_basis_prim_index (trex_file) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
@ -172,12 +172,6 @@ interface
|
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|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
end function trexio_has_basis_coefficient
|
|
|
|
end function trexio_has_basis_coefficient
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_has_basis_prim_factor (trex_file) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
end function trexio_has_basis_prim_factor
|
|
|
|
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_has_ao_shell (trex_file) bind(C)
|
|
|
|
integer function trexio_has_ao_shell (trex_file) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
@ -233,16 +227,10 @@ interface
|
|
|
|
end function trexio_has_ao_2e_int_eri
|
|
|
|
end function trexio_has_ao_2e_int_eri
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_has_ao_2e_int_eri_lr (trex_file) bind(C)
|
|
|
|
integer function trexio_has_mo_coef (trex_file) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
end function trexio_has_ao_2e_int_eri_lr
|
|
|
|
end function trexio_has_mo_coef
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_has_mo_coefficient (trex_file) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
end function trexio_has_mo_coefficient
|
|
|
|
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_has_mo_occupation (trex_file) bind(C)
|
|
|
|
integer function trexio_has_mo_occupation (trex_file) bind(C)
|
|
|
@ -250,12 +238,6 @@ interface
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
end function trexio_has_mo_occupation
|
|
|
|
end function trexio_has_mo_occupation
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_has_mo_1e_int_overlap (trex_file) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
end function trexio_has_mo_1e_int_overlap
|
|
|
|
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_has_mo_1e_int_kinetic (trex_file) bind(C)
|
|
|
|
integer function trexio_has_mo_1e_int_kinetic (trex_file) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
@ -292,12 +274,6 @@ interface
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
end function trexio_has_mo_2e_int_eri
|
|
|
|
end function trexio_has_mo_2e_int_eri
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_has_mo_2e_int_eri_lr (trex_file) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
end function trexio_has_mo_2e_int_eri_lr
|
|
|
|
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_has_electron_up_num (trex_file) bind(C)
|
|
|
|
integer function trexio_has_electron_up_num (trex_file) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
@ -310,6 +286,12 @@ interface
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
end function trexio_has_electron_dn_num
|
|
|
|
end function trexio_has_electron_dn_num
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_has_ao_cartesian (trex_file) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
end function trexio_has_ao_cartesian
|
|
|
|
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_has_nucleus_num (trex_file) bind(C)
|
|
|
|
integer function trexio_has_nucleus_num (trex_file) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
@ -340,12 +322,6 @@ interface
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
end function trexio_has_basis_prim_num
|
|
|
|
end function trexio_has_basis_prim_num
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_has_ao_cartesian (trex_file) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
end function trexio_has_ao_cartesian
|
|
|
|
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_has_ao_num (trex_file) bind(C)
|
|
|
|
integer function trexio_has_ao_num (trex_file) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
@ -383,7 +359,7 @@ interface
|
|
|
|
integer function trexio_read_ecp_z_core_32 (trex_file, dset) bind(C)
|
|
|
|
integer function trexio_read_ecp_z_core_32 (trex_file, dset) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
real(4), intent(out) :: dset(*)
|
|
|
|
integer(4), intent(out) :: dset(*)
|
|
|
|
end function trexio_read_ecp_z_core_32
|
|
|
|
end function trexio_read_ecp_z_core_32
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
interface
|
|
|
@ -442,6 +418,13 @@ interface
|
|
|
|
integer(4), intent(out) :: dset(*)
|
|
|
|
integer(4), intent(out) :: dset(*)
|
|
|
|
end function trexio_read_ecp_non_local_power_32
|
|
|
|
end function trexio_read_ecp_non_local_power_32
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_read_basis_shell_factor_32 (trex_file, dset) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
real(4), intent(out) :: dset(*)
|
|
|
|
|
|
|
|
end function trexio_read_basis_shell_factor_32
|
|
|
|
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_read_basis_shell_center_32 (trex_file, dset) bind(C)
|
|
|
|
integer function trexio_read_basis_shell_center_32 (trex_file, dset) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
@ -463,13 +446,6 @@ interface
|
|
|
|
integer(4), intent(out) :: dset(*)
|
|
|
|
integer(4), intent(out) :: dset(*)
|
|
|
|
end function trexio_read_basis_shell_prim_num_32
|
|
|
|
end function trexio_read_basis_shell_prim_num_32
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_read_basis_shell_factor_32 (trex_file, dset) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
real(4), intent(out) :: dset(*)
|
|
|
|
|
|
|
|
end function trexio_read_basis_shell_factor_32
|
|
|
|
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_read_basis_prim_index_32 (trex_file, dset) bind(C)
|
|
|
|
integer function trexio_read_basis_prim_index_32 (trex_file, dset) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
@ -491,13 +467,6 @@ interface
|
|
|
|
real(4), intent(out) :: dset(*)
|
|
|
|
real(4), intent(out) :: dset(*)
|
|
|
|
end function trexio_read_basis_coefficient_32
|
|
|
|
end function trexio_read_basis_coefficient_32
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_read_basis_prim_factor_32 (trex_file, dset) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
real(4), intent(out) :: dset(*)
|
|
|
|
|
|
|
|
end function trexio_read_basis_prim_factor_32
|
|
|
|
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_read_ao_shell_32 (trex_file, dset) bind(C)
|
|
|
|
integer function trexio_read_ao_shell_32 (trex_file, dset) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
@ -562,18 +531,11 @@ interface
|
|
|
|
end function trexio_read_ao_2e_int_eri_32
|
|
|
|
end function trexio_read_ao_2e_int_eri_32
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_read_ao_2e_int_eri_lr_32 (trex_file, dset) bind(C)
|
|
|
|
integer function trexio_read_mo_coef_32 (trex_file, dset) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
real(4), intent(out) :: dset(*)
|
|
|
|
real(4), intent(out) :: dset(*)
|
|
|
|
end function trexio_read_ao_2e_int_eri_lr_32
|
|
|
|
end function trexio_read_mo_coef_32
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_read_mo_coefficient_32 (trex_file, dset) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
real(4), intent(out) :: dset(*)
|
|
|
|
|
|
|
|
end function trexio_read_mo_coefficient_32
|
|
|
|
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_read_mo_occupation_32 (trex_file, dset) bind(C)
|
|
|
|
integer function trexio_read_mo_occupation_32 (trex_file, dset) bind(C)
|
|
|
@ -582,13 +544,6 @@ interface
|
|
|
|
real(4), intent(out) :: dset(*)
|
|
|
|
real(4), intent(out) :: dset(*)
|
|
|
|
end function trexio_read_mo_occupation_32
|
|
|
|
end function trexio_read_mo_occupation_32
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_read_mo_1e_int_overlap_32 (trex_file, dset) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
real(4), intent(out) :: dset(*)
|
|
|
|
|
|
|
|
end function trexio_read_mo_1e_int_overlap_32
|
|
|
|
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_read_mo_1e_int_kinetic_32 (trex_file, dset) bind(C)
|
|
|
|
integer function trexio_read_mo_1e_int_kinetic_32 (trex_file, dset) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
@ -631,13 +586,6 @@ interface
|
|
|
|
real(4), intent(out) :: dset(*)
|
|
|
|
real(4), intent(out) :: dset(*)
|
|
|
|
end function trexio_read_mo_2e_int_eri_32
|
|
|
|
end function trexio_read_mo_2e_int_eri_32
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_read_mo_2e_int_eri_lr_32 (trex_file, dset) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
real(4), intent(out) :: dset(*)
|
|
|
|
|
|
|
|
end function trexio_read_mo_2e_int_eri_lr_32
|
|
|
|
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_read_nucleus_charge_64 (trex_file, dset) bind(C)
|
|
|
|
integer function trexio_read_nucleus_charge_64 (trex_file, dset) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
@ -663,7 +611,7 @@ interface
|
|
|
|
integer function trexio_read_ecp_z_core_64 (trex_file, dset) bind(C)
|
|
|
|
integer function trexio_read_ecp_z_core_64 (trex_file, dset) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
real(8), intent(out) :: dset(*)
|
|
|
|
integer(8), intent(out) :: dset(*)
|
|
|
|
end function trexio_read_ecp_z_core_64
|
|
|
|
end function trexio_read_ecp_z_core_64
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
interface
|
|
|
@ -722,6 +670,13 @@ interface
|
|
|
|
integer(8), intent(out) :: dset(*)
|
|
|
|
integer(8), intent(out) :: dset(*)
|
|
|
|
end function trexio_read_ecp_non_local_power_64
|
|
|
|
end function trexio_read_ecp_non_local_power_64
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_read_basis_shell_factor_64 (trex_file, dset) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
real(8), intent(out) :: dset(*)
|
|
|
|
|
|
|
|
end function trexio_read_basis_shell_factor_64
|
|
|
|
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_read_basis_shell_center_64 (trex_file, dset) bind(C)
|
|
|
|
integer function trexio_read_basis_shell_center_64 (trex_file, dset) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
@ -743,13 +698,6 @@ interface
|
|
|
|
integer(8), intent(out) :: dset(*)
|
|
|
|
integer(8), intent(out) :: dset(*)
|
|
|
|
end function trexio_read_basis_shell_prim_num_64
|
|
|
|
end function trexio_read_basis_shell_prim_num_64
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_read_basis_shell_factor_64 (trex_file, dset) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
real(8), intent(out) :: dset(*)
|
|
|
|
|
|
|
|
end function trexio_read_basis_shell_factor_64
|
|
|
|
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_read_basis_prim_index_64 (trex_file, dset) bind(C)
|
|
|
|
integer function trexio_read_basis_prim_index_64 (trex_file, dset) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
@ -771,13 +719,6 @@ interface
|
|
|
|
real(8), intent(out) :: dset(*)
|
|
|
|
real(8), intent(out) :: dset(*)
|
|
|
|
end function trexio_read_basis_coefficient_64
|
|
|
|
end function trexio_read_basis_coefficient_64
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_read_basis_prim_factor_64 (trex_file, dset) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
real(8), intent(out) :: dset(*)
|
|
|
|
|
|
|
|
end function trexio_read_basis_prim_factor_64
|
|
|
|
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_read_ao_shell_64 (trex_file, dset) bind(C)
|
|
|
|
integer function trexio_read_ao_shell_64 (trex_file, dset) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
@ -842,18 +783,11 @@ interface
|
|
|
|
end function trexio_read_ao_2e_int_eri_64
|
|
|
|
end function trexio_read_ao_2e_int_eri_64
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_read_ao_2e_int_eri_lr_64 (trex_file, dset) bind(C)
|
|
|
|
integer function trexio_read_mo_coef_64 (trex_file, dset) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
real(8), intent(out) :: dset(*)
|
|
|
|
real(8), intent(out) :: dset(*)
|
|
|
|
end function trexio_read_ao_2e_int_eri_lr_64
|
|
|
|
end function trexio_read_mo_coef_64
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_read_mo_coefficient_64 (trex_file, dset) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
real(8), intent(out) :: dset(*)
|
|
|
|
|
|
|
|
end function trexio_read_mo_coefficient_64
|
|
|
|
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_read_mo_occupation_64 (trex_file, dset) bind(C)
|
|
|
|
integer function trexio_read_mo_occupation_64 (trex_file, dset) bind(C)
|
|
|
@ -862,13 +796,6 @@ interface
|
|
|
|
real(8), intent(out) :: dset(*)
|
|
|
|
real(8), intent(out) :: dset(*)
|
|
|
|
end function trexio_read_mo_occupation_64
|
|
|
|
end function trexio_read_mo_occupation_64
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_read_mo_1e_int_overlap_64 (trex_file, dset) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
real(8), intent(out) :: dset(*)
|
|
|
|
|
|
|
|
end function trexio_read_mo_1e_int_overlap_64
|
|
|
|
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_read_mo_1e_int_kinetic_64 (trex_file, dset) bind(C)
|
|
|
|
integer function trexio_read_mo_1e_int_kinetic_64 (trex_file, dset) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
@ -911,13 +838,6 @@ interface
|
|
|
|
real(8), intent(out) :: dset(*)
|
|
|
|
real(8), intent(out) :: dset(*)
|
|
|
|
end function trexio_read_mo_2e_int_eri_64
|
|
|
|
end function trexio_read_mo_2e_int_eri_64
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_read_mo_2e_int_eri_lr_64 (trex_file, dset) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
real(8), intent(out) :: dset(*)
|
|
|
|
|
|
|
|
end function trexio_read_mo_2e_int_eri_lr_64
|
|
|
|
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_read_nucleus_charge (trex_file, dset) bind(C)
|
|
|
|
integer function trexio_read_nucleus_charge (trex_file, dset) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
@ -936,21 +856,21 @@ interface
|
|
|
|
integer function trexio_read_ecp_lmax_plus_1 (trex_file, dset) bind(C)
|
|
|
|
integer function trexio_read_ecp_lmax_plus_1 (trex_file, dset) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
integer(4), intent(out) :: dset(*)
|
|
|
|
integer(8), intent(out) :: dset(*)
|
|
|
|
end function trexio_read_ecp_lmax_plus_1
|
|
|
|
end function trexio_read_ecp_lmax_plus_1
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_read_ecp_z_core (trex_file, dset) bind(C)
|
|
|
|
integer function trexio_read_ecp_z_core (trex_file, dset) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
real(8), intent(out) :: dset(*)
|
|
|
|
integer(8), intent(out) :: dset(*)
|
|
|
|
end function trexio_read_ecp_z_core
|
|
|
|
end function trexio_read_ecp_z_core
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_read_ecp_local_n (trex_file, dset) bind(C)
|
|
|
|
integer function trexio_read_ecp_local_n (trex_file, dset) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
integer(4), intent(out) :: dset(*)
|
|
|
|
integer(8), intent(out) :: dset(*)
|
|
|
|
end function trexio_read_ecp_local_n
|
|
|
|
end function trexio_read_ecp_local_n
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
interface
|
|
|
@ -971,14 +891,14 @@ interface
|
|
|
|
integer function trexio_read_ecp_local_power (trex_file, dset) bind(C)
|
|
|
|
integer function trexio_read_ecp_local_power (trex_file, dset) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
integer(4), intent(out) :: dset(*)
|
|
|
|
integer(8), intent(out) :: dset(*)
|
|
|
|
end function trexio_read_ecp_local_power
|
|
|
|
end function trexio_read_ecp_local_power
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_read_ecp_non_local_n (trex_file, dset) bind(C)
|
|
|
|
integer function trexio_read_ecp_non_local_n (trex_file, dset) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
integer(4), intent(out) :: dset(*)
|
|
|
|
integer(8), intent(out) :: dset(*)
|
|
|
|
end function trexio_read_ecp_non_local_n
|
|
|
|
end function trexio_read_ecp_non_local_n
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
interface
|
|
|
@ -999,30 +919,9 @@ interface
|
|
|
|
integer function trexio_read_ecp_non_local_power (trex_file, dset) bind(C)
|
|
|
|
integer function trexio_read_ecp_non_local_power (trex_file, dset) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
integer(4), intent(out) :: dset(*)
|
|
|
|
integer(8), intent(out) :: dset(*)
|
|
|
|
end function trexio_read_ecp_non_local_power
|
|
|
|
end function trexio_read_ecp_non_local_power
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_read_basis_shell_center (trex_file, dset) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
integer(4), intent(out) :: dset(*)
|
|
|
|
|
|
|
|
end function trexio_read_basis_shell_center
|
|
|
|
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_read_basis_shell_ang_mom (trex_file, dset) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
integer(4), intent(out) :: dset(*)
|
|
|
|
|
|
|
|
end function trexio_read_basis_shell_ang_mom
|
|
|
|
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_read_basis_shell_prim_num (trex_file, dset) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
integer(4), intent(out) :: dset(*)
|
|
|
|
|
|
|
|
end function trexio_read_basis_shell_prim_num
|
|
|
|
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_read_basis_shell_factor (trex_file, dset) bind(C)
|
|
|
|
integer function trexio_read_basis_shell_factor (trex_file, dset) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
@ -1030,11 +929,32 @@ interface
|
|
|
|
real(8), intent(out) :: dset(*)
|
|
|
|
real(8), intent(out) :: dset(*)
|
|
|
|
end function trexio_read_basis_shell_factor
|
|
|
|
end function trexio_read_basis_shell_factor
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_read_basis_shell_center (trex_file, dset) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
integer(8), intent(out) :: dset(*)
|
|
|
|
|
|
|
|
end function trexio_read_basis_shell_center
|
|
|
|
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_read_basis_shell_ang_mom (trex_file, dset) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
integer(8), intent(out) :: dset(*)
|
|
|
|
|
|
|
|
end function trexio_read_basis_shell_ang_mom
|
|
|
|
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_read_basis_shell_prim_num (trex_file, dset) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
integer(8), intent(out) :: dset(*)
|
|
|
|
|
|
|
|
end function trexio_read_basis_shell_prim_num
|
|
|
|
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_read_basis_prim_index (trex_file, dset) bind(C)
|
|
|
|
integer function trexio_read_basis_prim_index (trex_file, dset) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
integer(4), intent(out) :: dset(*)
|
|
|
|
integer(8), intent(out) :: dset(*)
|
|
|
|
end function trexio_read_basis_prim_index
|
|
|
|
end function trexio_read_basis_prim_index
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
interface
|
|
|
@ -1051,18 +971,11 @@ interface
|
|
|
|
real(8), intent(out) :: dset(*)
|
|
|
|
real(8), intent(out) :: dset(*)
|
|
|
|
end function trexio_read_basis_coefficient
|
|
|
|
end function trexio_read_basis_coefficient
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_read_basis_prim_factor (trex_file, dset) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
real(8), intent(out) :: dset(*)
|
|
|
|
|
|
|
|
end function trexio_read_basis_prim_factor
|
|
|
|
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_read_ao_shell (trex_file, dset) bind(C)
|
|
|
|
integer function trexio_read_ao_shell (trex_file, dset) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
integer(4), intent(out) :: dset(*)
|
|
|
|
integer(8), intent(out) :: dset(*)
|
|
|
|
end function trexio_read_ao_shell
|
|
|
|
end function trexio_read_ao_shell
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
interface
|
|
|
@ -1122,18 +1035,11 @@ interface
|
|
|
|
end function trexio_read_ao_2e_int_eri
|
|
|
|
end function trexio_read_ao_2e_int_eri
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_read_ao_2e_int_eri_lr (trex_file, dset) bind(C)
|
|
|
|
integer function trexio_read_mo_coef (trex_file, dset) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
real(8), intent(out) :: dset(*)
|
|
|
|
real(8), intent(out) :: dset(*)
|
|
|
|
end function trexio_read_ao_2e_int_eri_lr
|
|
|
|
end function trexio_read_mo_coef
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_read_mo_coefficient (trex_file, dset) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
real(8), intent(out) :: dset(*)
|
|
|
|
|
|
|
|
end function trexio_read_mo_coefficient
|
|
|
|
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_read_mo_occupation (trex_file, dset) bind(C)
|
|
|
|
integer function trexio_read_mo_occupation (trex_file, dset) bind(C)
|
|
|
@ -1142,13 +1048,6 @@ interface
|
|
|
|
real(8), intent(out) :: dset(*)
|
|
|
|
real(8), intent(out) :: dset(*)
|
|
|
|
end function trexio_read_mo_occupation
|
|
|
|
end function trexio_read_mo_occupation
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_read_mo_1e_int_overlap (trex_file, dset) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
real(8), intent(out) :: dset(*)
|
|
|
|
|
|
|
|
end function trexio_read_mo_1e_int_overlap
|
|
|
|
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_read_mo_1e_int_kinetic (trex_file, dset) bind(C)
|
|
|
|
integer function trexio_read_mo_1e_int_kinetic (trex_file, dset) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
@ -1191,13 +1090,6 @@ interface
|
|
|
|
real(8), intent(out) :: dset(*)
|
|
|
|
real(8), intent(out) :: dset(*)
|
|
|
|
end function trexio_read_mo_2e_int_eri
|
|
|
|
end function trexio_read_mo_2e_int_eri
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_read_mo_2e_int_eri_lr (trex_file, dset) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
real(8), intent(out) :: dset(*)
|
|
|
|
|
|
|
|
end function trexio_read_mo_2e_int_eri_lr
|
|
|
|
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_read_electron_up_num_32 (trex_file, num) bind(C)
|
|
|
|
integer function trexio_read_electron_up_num_32 (trex_file, num) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
@ -1212,6 +1104,13 @@ interface
|
|
|
|
integer(4), intent(out) :: num
|
|
|
|
integer(4), intent(out) :: num
|
|
|
|
end function trexio_read_electron_dn_num_32
|
|
|
|
end function trexio_read_electron_dn_num_32
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_read_ao_cartesian_32 (trex_file, num) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
integer(4), intent(out) :: num
|
|
|
|
|
|
|
|
end function trexio_read_ao_cartesian_32
|
|
|
|
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_read_nucleus_num_32 (trex_file, num) bind(C)
|
|
|
|
integer function trexio_read_nucleus_num_32 (trex_file, num) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
@ -1247,13 +1146,6 @@ interface
|
|
|
|
integer(4), intent(out) :: num
|
|
|
|
integer(4), intent(out) :: num
|
|
|
|
end function trexio_read_basis_prim_num_32
|
|
|
|
end function trexio_read_basis_prim_num_32
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_read_ao_cartesian_32 (trex_file, num) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
integer(4), intent(out) :: num
|
|
|
|
|
|
|
|
end function trexio_read_ao_cartesian_32
|
|
|
|
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_read_ao_num_32 (trex_file, num) bind(C)
|
|
|
|
integer function trexio_read_ao_num_32 (trex_file, num) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
@ -1282,6 +1174,13 @@ interface
|
|
|
|
integer(8), intent(out) :: num
|
|
|
|
integer(8), intent(out) :: num
|
|
|
|
end function trexio_read_electron_dn_num_64
|
|
|
|
end function trexio_read_electron_dn_num_64
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_read_ao_cartesian_64 (trex_file, num) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
integer(8), intent(out) :: num
|
|
|
|
|
|
|
|
end function trexio_read_ao_cartesian_64
|
|
|
|
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_read_nucleus_num_64 (trex_file, num) bind(C)
|
|
|
|
integer function trexio_read_nucleus_num_64 (trex_file, num) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
@ -1317,13 +1216,6 @@ interface
|
|
|
|
integer(8), intent(out) :: num
|
|
|
|
integer(8), intent(out) :: num
|
|
|
|
end function trexio_read_basis_prim_num_64
|
|
|
|
end function trexio_read_basis_prim_num_64
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_read_ao_cartesian_64 (trex_file, num) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
integer(8), intent(out) :: num
|
|
|
|
|
|
|
|
end function trexio_read_ao_cartesian_64
|
|
|
|
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_read_ao_num_64 (trex_file, num) bind(C)
|
|
|
|
integer function trexio_read_ao_num_64 (trex_file, num) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
@ -1352,6 +1244,13 @@ interface
|
|
|
|
integer(4), intent(out) :: num
|
|
|
|
integer(4), intent(out) :: num
|
|
|
|
end function trexio_read_electron_dn_num
|
|
|
|
end function trexio_read_electron_dn_num
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_read_ao_cartesian (trex_file, num) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
integer(4), intent(out) :: num
|
|
|
|
|
|
|
|
end function trexio_read_ao_cartesian
|
|
|
|
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_read_nucleus_num (trex_file, num) bind(C)
|
|
|
|
integer function trexio_read_nucleus_num (trex_file, num) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
@ -1387,13 +1286,6 @@ interface
|
|
|
|
integer(4), intent(out) :: num
|
|
|
|
integer(4), intent(out) :: num
|
|
|
|
end function trexio_read_basis_prim_num
|
|
|
|
end function trexio_read_basis_prim_num
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_read_ao_cartesian (trex_file, num) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
integer(4), intent(out) :: num
|
|
|
|
|
|
|
|
end function trexio_read_ao_cartesian
|
|
|
|
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_read_ao_num (trex_file, num) bind(C)
|
|
|
|
integer function trexio_read_ao_num (trex_file, num) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
@ -1433,7 +1325,7 @@ interface
|
|
|
|
integer function trexio_write_ecp_z_core_32 (trex_file, dset) bind(C)
|
|
|
|
integer function trexio_write_ecp_z_core_32 (trex_file, dset) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
real(4), intent(in) :: dset(*)
|
|
|
|
integer(4), intent(in) :: dset(*)
|
|
|
|
end function trexio_write_ecp_z_core_32
|
|
|
|
end function trexio_write_ecp_z_core_32
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
interface
|
|
|
@ -1492,6 +1384,13 @@ interface
|
|
|
|
integer(4), intent(in) :: dset(*)
|
|
|
|
integer(4), intent(in) :: dset(*)
|
|
|
|
end function trexio_write_ecp_non_local_power_32
|
|
|
|
end function trexio_write_ecp_non_local_power_32
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_write_basis_shell_factor_32 (trex_file, dset) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
real(4), intent(in) :: dset(*)
|
|
|
|
|
|
|
|
end function trexio_write_basis_shell_factor_32
|
|
|
|
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_write_basis_shell_center_32 (trex_file, dset) bind(C)
|
|
|
|
integer function trexio_write_basis_shell_center_32 (trex_file, dset) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
@ -1513,13 +1412,6 @@ interface
|
|
|
|
integer(4), intent(in) :: dset(*)
|
|
|
|
integer(4), intent(in) :: dset(*)
|
|
|
|
end function trexio_write_basis_shell_prim_num_32
|
|
|
|
end function trexio_write_basis_shell_prim_num_32
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_write_basis_shell_factor_32 (trex_file, dset) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
real(4), intent(in) :: dset(*)
|
|
|
|
|
|
|
|
end function trexio_write_basis_shell_factor_32
|
|
|
|
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_write_basis_prim_index_32 (trex_file, dset) bind(C)
|
|
|
|
integer function trexio_write_basis_prim_index_32 (trex_file, dset) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
@ -1541,13 +1433,6 @@ interface
|
|
|
|
real(4), intent(in) :: dset(*)
|
|
|
|
real(4), intent(in) :: dset(*)
|
|
|
|
end function trexio_write_basis_coefficient_32
|
|
|
|
end function trexio_write_basis_coefficient_32
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_write_basis_prim_factor_32 (trex_file, dset) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
real(4), intent(in) :: dset(*)
|
|
|
|
|
|
|
|
end function trexio_write_basis_prim_factor_32
|
|
|
|
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_write_ao_shell_32 (trex_file, dset) bind(C)
|
|
|
|
integer function trexio_write_ao_shell_32 (trex_file, dset) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
@ -1612,18 +1497,11 @@ interface
|
|
|
|
end function trexio_write_ao_2e_int_eri_32
|
|
|
|
end function trexio_write_ao_2e_int_eri_32
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_write_ao_2e_int_eri_lr_32 (trex_file, dset) bind(C)
|
|
|
|
integer function trexio_write_mo_coef_32 (trex_file, dset) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
real(4), intent(in) :: dset(*)
|
|
|
|
real(4), intent(in) :: dset(*)
|
|
|
|
end function trexio_write_ao_2e_int_eri_lr_32
|
|
|
|
end function trexio_write_mo_coef_32
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_write_mo_coefficient_32 (trex_file, dset) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
real(4), intent(in) :: dset(*)
|
|
|
|
|
|
|
|
end function trexio_write_mo_coefficient_32
|
|
|
|
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_write_mo_occupation_32 (trex_file, dset) bind(C)
|
|
|
|
integer function trexio_write_mo_occupation_32 (trex_file, dset) bind(C)
|
|
|
@ -1632,13 +1510,6 @@ interface
|
|
|
|
real(4), intent(in) :: dset(*)
|
|
|
|
real(4), intent(in) :: dset(*)
|
|
|
|
end function trexio_write_mo_occupation_32
|
|
|
|
end function trexio_write_mo_occupation_32
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_write_mo_1e_int_overlap_32 (trex_file, dset) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
real(4), intent(in) :: dset(*)
|
|
|
|
|
|
|
|
end function trexio_write_mo_1e_int_overlap_32
|
|
|
|
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_write_mo_1e_int_kinetic_32 (trex_file, dset) bind(C)
|
|
|
|
integer function trexio_write_mo_1e_int_kinetic_32 (trex_file, dset) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
@ -1681,13 +1552,6 @@ interface
|
|
|
|
real(4), intent(in) :: dset(*)
|
|
|
|
real(4), intent(in) :: dset(*)
|
|
|
|
end function trexio_write_mo_2e_int_eri_32
|
|
|
|
end function trexio_write_mo_2e_int_eri_32
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_write_mo_2e_int_eri_lr_32 (trex_file, dset) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
real(4), intent(in) :: dset(*)
|
|
|
|
|
|
|
|
end function trexio_write_mo_2e_int_eri_lr_32
|
|
|
|
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_write_nucleus_charge_64 (trex_file, dset) bind(C)
|
|
|
|
integer function trexio_write_nucleus_charge_64 (trex_file, dset) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
@ -1713,7 +1577,7 @@ interface
|
|
|
|
integer function trexio_write_ecp_z_core_64 (trex_file, dset) bind(C)
|
|
|
|
integer function trexio_write_ecp_z_core_64 (trex_file, dset) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
real(8), intent(in) :: dset(*)
|
|
|
|
integer(8), intent(in) :: dset(*)
|
|
|
|
end function trexio_write_ecp_z_core_64
|
|
|
|
end function trexio_write_ecp_z_core_64
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
interface
|
|
|
@ -1772,6 +1636,13 @@ interface
|
|
|
|
integer(8), intent(in) :: dset(*)
|
|
|
|
integer(8), intent(in) :: dset(*)
|
|
|
|
end function trexio_write_ecp_non_local_power_64
|
|
|
|
end function trexio_write_ecp_non_local_power_64
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_write_basis_shell_factor_64 (trex_file, dset) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
real(8), intent(in) :: dset(*)
|
|
|
|
|
|
|
|
end function trexio_write_basis_shell_factor_64
|
|
|
|
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_write_basis_shell_center_64 (trex_file, dset) bind(C)
|
|
|
|
integer function trexio_write_basis_shell_center_64 (trex_file, dset) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
@ -1793,13 +1664,6 @@ interface
|
|
|
|
integer(8), intent(in) :: dset(*)
|
|
|
|
integer(8), intent(in) :: dset(*)
|
|
|
|
end function trexio_write_basis_shell_prim_num_64
|
|
|
|
end function trexio_write_basis_shell_prim_num_64
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_write_basis_shell_factor_64 (trex_file, dset) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
real(8), intent(in) :: dset(*)
|
|
|
|
|
|
|
|
end function trexio_write_basis_shell_factor_64
|
|
|
|
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_write_basis_prim_index_64 (trex_file, dset) bind(C)
|
|
|
|
integer function trexio_write_basis_prim_index_64 (trex_file, dset) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
@ -1821,13 +1685,6 @@ interface
|
|
|
|
real(8), intent(in) :: dset(*)
|
|
|
|
real(8), intent(in) :: dset(*)
|
|
|
|
end function trexio_write_basis_coefficient_64
|
|
|
|
end function trexio_write_basis_coefficient_64
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_write_basis_prim_factor_64 (trex_file, dset) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
real(8), intent(in) :: dset(*)
|
|
|
|
|
|
|
|
end function trexio_write_basis_prim_factor_64
|
|
|
|
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_write_ao_shell_64 (trex_file, dset) bind(C)
|
|
|
|
integer function trexio_write_ao_shell_64 (trex_file, dset) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
@ -1892,18 +1749,11 @@ interface
|
|
|
|
end function trexio_write_ao_2e_int_eri_64
|
|
|
|
end function trexio_write_ao_2e_int_eri_64
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_write_ao_2e_int_eri_lr_64 (trex_file, dset) bind(C)
|
|
|
|
integer function trexio_write_mo_coef_64 (trex_file, dset) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
real(8), intent(in) :: dset(*)
|
|
|
|
real(8), intent(in) :: dset(*)
|
|
|
|
end function trexio_write_ao_2e_int_eri_lr_64
|
|
|
|
end function trexio_write_mo_coef_64
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_write_mo_coefficient_64 (trex_file, dset) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
real(8), intent(in) :: dset(*)
|
|
|
|
|
|
|
|
end function trexio_write_mo_coefficient_64
|
|
|
|
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_write_mo_occupation_64 (trex_file, dset) bind(C)
|
|
|
|
integer function trexio_write_mo_occupation_64 (trex_file, dset) bind(C)
|
|
|
@ -1912,13 +1762,6 @@ interface
|
|
|
|
real(8), intent(in) :: dset(*)
|
|
|
|
real(8), intent(in) :: dset(*)
|
|
|
|
end function trexio_write_mo_occupation_64
|
|
|
|
end function trexio_write_mo_occupation_64
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_write_mo_1e_int_overlap_64 (trex_file, dset) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
real(8), intent(in) :: dset(*)
|
|
|
|
|
|
|
|
end function trexio_write_mo_1e_int_overlap_64
|
|
|
|
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_write_mo_1e_int_kinetic_64 (trex_file, dset) bind(C)
|
|
|
|
integer function trexio_write_mo_1e_int_kinetic_64 (trex_file, dset) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
@ -1961,13 +1804,6 @@ interface
|
|
|
|
real(8), intent(in) :: dset(*)
|
|
|
|
real(8), intent(in) :: dset(*)
|
|
|
|
end function trexio_write_mo_2e_int_eri_64
|
|
|
|
end function trexio_write_mo_2e_int_eri_64
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_write_mo_2e_int_eri_lr_64 (trex_file, dset) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
real(8), intent(in) :: dset(*)
|
|
|
|
|
|
|
|
end function trexio_write_mo_2e_int_eri_lr_64
|
|
|
|
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_write_nucleus_charge (trex_file, dset) bind(C)
|
|
|
|
integer function trexio_write_nucleus_charge (trex_file, dset) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
@ -1986,21 +1822,21 @@ interface
|
|
|
|
integer function trexio_write_ecp_lmax_plus_1 (trex_file, dset) bind(C)
|
|
|
|
integer function trexio_write_ecp_lmax_plus_1 (trex_file, dset) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
integer(4), intent(in) :: dset(*)
|
|
|
|
integer(8), intent(in) :: dset(*)
|
|
|
|
end function trexio_write_ecp_lmax_plus_1
|
|
|
|
end function trexio_write_ecp_lmax_plus_1
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_write_ecp_z_core (trex_file, dset) bind(C)
|
|
|
|
integer function trexio_write_ecp_z_core (trex_file, dset) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
real(8), intent(in) :: dset(*)
|
|
|
|
integer(8), intent(in) :: dset(*)
|
|
|
|
end function trexio_write_ecp_z_core
|
|
|
|
end function trexio_write_ecp_z_core
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_write_ecp_local_n (trex_file, dset) bind(C)
|
|
|
|
integer function trexio_write_ecp_local_n (trex_file, dset) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
integer(4), intent(in) :: dset(*)
|
|
|
|
integer(8), intent(in) :: dset(*)
|
|
|
|
end function trexio_write_ecp_local_n
|
|
|
|
end function trexio_write_ecp_local_n
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
interface
|
|
|
@ -2021,14 +1857,14 @@ interface
|
|
|
|
integer function trexio_write_ecp_local_power (trex_file, dset) bind(C)
|
|
|
|
integer function trexio_write_ecp_local_power (trex_file, dset) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
integer(4), intent(in) :: dset(*)
|
|
|
|
integer(8), intent(in) :: dset(*)
|
|
|
|
end function trexio_write_ecp_local_power
|
|
|
|
end function trexio_write_ecp_local_power
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_write_ecp_non_local_n (trex_file, dset) bind(C)
|
|
|
|
integer function trexio_write_ecp_non_local_n (trex_file, dset) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
integer(4), intent(in) :: dset(*)
|
|
|
|
integer(8), intent(in) :: dset(*)
|
|
|
|
end function trexio_write_ecp_non_local_n
|
|
|
|
end function trexio_write_ecp_non_local_n
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
interface
|
|
|
@ -2049,30 +1885,9 @@ interface
|
|
|
|
integer function trexio_write_ecp_non_local_power (trex_file, dset) bind(C)
|
|
|
|
integer function trexio_write_ecp_non_local_power (trex_file, dset) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
integer(4), intent(in) :: dset(*)
|
|
|
|
integer(8), intent(in) :: dset(*)
|
|
|
|
end function trexio_write_ecp_non_local_power
|
|
|
|
end function trexio_write_ecp_non_local_power
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_write_basis_shell_center (trex_file, dset) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
integer(4), intent(in) :: dset(*)
|
|
|
|
|
|
|
|
end function trexio_write_basis_shell_center
|
|
|
|
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_write_basis_shell_ang_mom (trex_file, dset) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
integer(4), intent(in) :: dset(*)
|
|
|
|
|
|
|
|
end function trexio_write_basis_shell_ang_mom
|
|
|
|
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_write_basis_shell_prim_num (trex_file, dset) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
integer(4), intent(in) :: dset(*)
|
|
|
|
|
|
|
|
end function trexio_write_basis_shell_prim_num
|
|
|
|
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_write_basis_shell_factor (trex_file, dset) bind(C)
|
|
|
|
integer function trexio_write_basis_shell_factor (trex_file, dset) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
@ -2080,11 +1895,32 @@ interface
|
|
|
|
real(8), intent(in) :: dset(*)
|
|
|
|
real(8), intent(in) :: dset(*)
|
|
|
|
end function trexio_write_basis_shell_factor
|
|
|
|
end function trexio_write_basis_shell_factor
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_write_basis_shell_center (trex_file, dset) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
integer(8), intent(in) :: dset(*)
|
|
|
|
|
|
|
|
end function trexio_write_basis_shell_center
|
|
|
|
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_write_basis_shell_ang_mom (trex_file, dset) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
integer(8), intent(in) :: dset(*)
|
|
|
|
|
|
|
|
end function trexio_write_basis_shell_ang_mom
|
|
|
|
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_write_basis_shell_prim_num (trex_file, dset) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
integer(8), intent(in) :: dset(*)
|
|
|
|
|
|
|
|
end function trexio_write_basis_shell_prim_num
|
|
|
|
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_write_basis_prim_index (trex_file, dset) bind(C)
|
|
|
|
integer function trexio_write_basis_prim_index (trex_file, dset) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
integer(4), intent(in) :: dset(*)
|
|
|
|
integer(8), intent(in) :: dset(*)
|
|
|
|
end function trexio_write_basis_prim_index
|
|
|
|
end function trexio_write_basis_prim_index
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
interface
|
|
|
@ -2101,18 +1937,11 @@ interface
|
|
|
|
real(8), intent(in) :: dset(*)
|
|
|
|
real(8), intent(in) :: dset(*)
|
|
|
|
end function trexio_write_basis_coefficient
|
|
|
|
end function trexio_write_basis_coefficient
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_write_basis_prim_factor (trex_file, dset) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
real(8), intent(in) :: dset(*)
|
|
|
|
|
|
|
|
end function trexio_write_basis_prim_factor
|
|
|
|
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_write_ao_shell (trex_file, dset) bind(C)
|
|
|
|
integer function trexio_write_ao_shell (trex_file, dset) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
integer(4), intent(in) :: dset(*)
|
|
|
|
integer(8), intent(in) :: dset(*)
|
|
|
|
end function trexio_write_ao_shell
|
|
|
|
end function trexio_write_ao_shell
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
interface
|
|
|
@ -2172,18 +2001,11 @@ interface
|
|
|
|
end function trexio_write_ao_2e_int_eri
|
|
|
|
end function trexio_write_ao_2e_int_eri
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_write_ao_2e_int_eri_lr (trex_file, dset) bind(C)
|
|
|
|
integer function trexio_write_mo_coef (trex_file, dset) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
real(8), intent(in) :: dset(*)
|
|
|
|
real(8), intent(in) :: dset(*)
|
|
|
|
end function trexio_write_ao_2e_int_eri_lr
|
|
|
|
end function trexio_write_mo_coef
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_write_mo_coefficient (trex_file, dset) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
real(8), intent(in) :: dset(*)
|
|
|
|
|
|
|
|
end function trexio_write_mo_coefficient
|
|
|
|
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_write_mo_occupation (trex_file, dset) bind(C)
|
|
|
|
integer function trexio_write_mo_occupation (trex_file, dset) bind(C)
|
|
|
@ -2192,13 +2014,6 @@ interface
|
|
|
|
real(8), intent(in) :: dset(*)
|
|
|
|
real(8), intent(in) :: dset(*)
|
|
|
|
end function trexio_write_mo_occupation
|
|
|
|
end function trexio_write_mo_occupation
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_write_mo_1e_int_overlap (trex_file, dset) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
real(8), intent(in) :: dset(*)
|
|
|
|
|
|
|
|
end function trexio_write_mo_1e_int_overlap
|
|
|
|
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_write_mo_1e_int_kinetic (trex_file, dset) bind(C)
|
|
|
|
integer function trexio_write_mo_1e_int_kinetic (trex_file, dset) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
@ -2241,13 +2056,6 @@ interface
|
|
|
|
real(8), intent(in) :: dset(*)
|
|
|
|
real(8), intent(in) :: dset(*)
|
|
|
|
end function trexio_write_mo_2e_int_eri
|
|
|
|
end function trexio_write_mo_2e_int_eri
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_write_mo_2e_int_eri_lr (trex_file, dset) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
real(8), intent(in) :: dset(*)
|
|
|
|
|
|
|
|
end function trexio_write_mo_2e_int_eri_lr
|
|
|
|
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_write_electron_up_num_32 (trex_file, num) bind(C)
|
|
|
|
integer function trexio_write_electron_up_num_32 (trex_file, num) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
@ -2262,6 +2070,13 @@ interface
|
|
|
|
integer(4), intent(in), value :: num
|
|
|
|
integer(4), intent(in), value :: num
|
|
|
|
end function trexio_write_electron_dn_num_32
|
|
|
|
end function trexio_write_electron_dn_num_32
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_write_ao_cartesian_32 (trex_file, num) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
integer(4), intent(in), value :: num
|
|
|
|
|
|
|
|
end function trexio_write_ao_cartesian_32
|
|
|
|
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_write_nucleus_num_32 (trex_file, num) bind(C)
|
|
|
|
integer function trexio_write_nucleus_num_32 (trex_file, num) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
@ -2297,13 +2112,6 @@ interface
|
|
|
|
integer(4), intent(in), value :: num
|
|
|
|
integer(4), intent(in), value :: num
|
|
|
|
end function trexio_write_basis_prim_num_32
|
|
|
|
end function trexio_write_basis_prim_num_32
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_write_ao_cartesian_32 (trex_file, num) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
integer(4), intent(in), value :: num
|
|
|
|
|
|
|
|
end function trexio_write_ao_cartesian_32
|
|
|
|
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_write_ao_num_32 (trex_file, num) bind(C)
|
|
|
|
integer function trexio_write_ao_num_32 (trex_file, num) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
@ -2332,6 +2140,13 @@ interface
|
|
|
|
integer(8), intent(in), value :: num
|
|
|
|
integer(8), intent(in), value :: num
|
|
|
|
end function trexio_write_electron_dn_num_64
|
|
|
|
end function trexio_write_electron_dn_num_64
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_write_ao_cartesian_64 (trex_file, num) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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integer(8), intent(in), value :: num
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end function trexio_write_ao_cartesian_64
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end interface
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interface
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interface
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integer function trexio_write_nucleus_num_64 (trex_file, num) bind(C)
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integer function trexio_write_nucleus_num_64 (trex_file, num) bind(C)
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use, intrinsic :: iso_c_binding
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use, intrinsic :: iso_c_binding
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@ -2367,13 +2182,6 @@ interface
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integer(8), intent(in), value :: num
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integer(8), intent(in), value :: num
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end function trexio_write_basis_prim_num_64
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end function trexio_write_basis_prim_num_64
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end interface
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end interface
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interface
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integer function trexio_write_ao_cartesian_64 (trex_file, num) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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integer(8), intent(in), value :: num
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end function trexio_write_ao_cartesian_64
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end interface
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interface
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interface
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integer function trexio_write_ao_num_64 (trex_file, num) bind(C)
|
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integer function trexio_write_ao_num_64 (trex_file, num) bind(C)
|
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use, intrinsic :: iso_c_binding
|
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|
|
use, intrinsic :: iso_c_binding
|
|
|
@ -2402,6 +2210,13 @@ interface
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integer(4), intent(in), value :: num
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integer(4), intent(in), value :: num
|
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|
end function trexio_write_electron_dn_num
|
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|
end function trexio_write_electron_dn_num
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|
end interface
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|
end interface
|
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interface
|
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|
|
|
|
integer function trexio_write_ao_cartesian (trex_file, num) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
integer(4), intent(in), value :: num
|
|
|
|
|
|
|
|
end function trexio_write_ao_cartesian
|
|
|
|
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_write_nucleus_num (trex_file, num) bind(C)
|
|
|
|
integer function trexio_write_nucleus_num (trex_file, num) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
@ -2437,13 +2252,6 @@ interface
|
|
|
|
integer(4), intent(in), value :: num
|
|
|
|
integer(4), intent(in), value :: num
|
|
|
|
end function trexio_write_basis_prim_num
|
|
|
|
end function trexio_write_basis_prim_num
|
|
|
|
end interface
|
|
|
|
end interface
|
|
|
|
interface
|
|
|
|
|
|
|
|
integer function trexio_write_ao_cartesian (trex_file, num) bind(C)
|
|
|
|
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
|
|
|
|
integer(8), intent(in), value :: trex_file
|
|
|
|
|
|
|
|
integer(4), intent(in), value :: num
|
|
|
|
|
|
|
|
end function trexio_write_ao_cartesian
|
|
|
|
|
|
|
|
end interface
|
|
|
|
|
|
|
|
interface
|
|
|
|
interface
|
|
|
|
integer function trexio_write_ao_num (trex_file, num) bind(C)
|
|
|
|
integer function trexio_write_ao_num (trex_file, num) bind(C)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
|
|