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Added electron group

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This commit is contained in:
Anthony Scemama 2021-05-06 10:40:36 +02:00
parent e326b4bb5e
commit 1df54bc2fe
2 changed files with 148 additions and 4 deletions
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8
devel/trexio/export_trexio.irp.f
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@ -32,11 +32,11 @@ program export_trexio
call check_success(rc)
! Electrons
! rc = trexio_write_electron_up_num(f, elec_alpha_num)
! call check_success(rc)
rc = trexio_write_electron_up_num(f, elec_alpha_num)
call check_success(rc)
!
! rc = trexio_write_electron_dn_num(f, elec_beta_num)
! call check_success(rc)
rc = trexio_write_electron_dn_num(f, elec_beta_num)
call check_success(rc)
! Basis
! rc = trexio_write_basis_type(f, 'Gaussian')

144
devel/trexio/trexio_f.f90
View File

@ -265,6 +265,24 @@ interface
integer(8), intent(in), value :: trex_file
end function trexio_has_mo_2e_int_eri
end interface
interface
integer function trexio_has_electron_up_num (trex_file) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
end function trexio_has_electron_up_num
end interface
interface
integer function trexio_has_electron_dn_num (trex_file) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
end function trexio_has_electron_dn_num
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
integer function trexio_has_nucleus_num (trex_file) bind(C)
use, intrinsic :: iso_c_binding
@ -1063,6 +1081,27 @@ interface
real(8), intent(out) :: dset(*)
end function trexio_read_mo_2e_int_eri
end interface
interface
integer function trexio_read_electron_up_num_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_electron_up_num_32
end interface
interface
integer function trexio_read_electron_dn_num_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_electron_dn_num_32
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
integer function trexio_read_nucleus_num_32 (trex_file, num) bind(C)
use, intrinsic :: iso_c_binding
@ -1112,6 +1151,27 @@ interface
integer(4), intent(out) :: num
end function trexio_read_mo_num_32
end interface
interface
integer function trexio_read_electron_up_num_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_electron_up_num_64
end interface
interface
integer function trexio_read_electron_dn_num_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_electron_dn_num_64
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
integer function trexio_read_nucleus_num_64 (trex_file, num) bind(C)
use, intrinsic :: iso_c_binding
@ -1161,6 +1221,27 @@ interface
integer(8), intent(out) :: num
end function trexio_read_mo_num_64
end interface
interface
integer function trexio_read_electron_up_num (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_electron_up_num
end interface
interface
integer function trexio_read_electron_dn_num (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_electron_dn_num
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
integer function trexio_read_nucleus_num (trex_file, num) bind(C)
use, intrinsic :: iso_c_binding
@ -1966,6 +2047,27 @@ interface
real(8), intent(in) :: dset(*)
end function trexio_write_mo_2e_int_eri
end interface
interface
integer function trexio_write_electron_up_num_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_electron_up_num_32
end interface
interface
integer function trexio_write_electron_dn_num_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_electron_dn_num_32
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
integer function trexio_write_nucleus_num_32 (trex_file, num) bind(C)
use, intrinsic :: iso_c_binding
@ -2015,6 +2117,27 @@ interface
integer(4), intent(in), value :: num
end function trexio_write_mo_num_32
end interface
interface
integer function trexio_write_electron_up_num_64 (trex_file, num) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
integer(8), intent(in), value :: num
end function trexio_write_electron_up_num_64
end interface
interface
integer function trexio_write_electron_dn_num_64 (trex_file, num) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
integer(8), intent(in), value :: num
end function trexio_write_electron_dn_num_64
end interface
interface
integer function trexio_write_ao_cartesian_64 (trex_file, num) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
integer(8), intent(in), value :: num
end function trexio_write_ao_cartesian_64
end interface
interface
integer function trexio_write_nucleus_num_64 (trex_file, num) bind(C)
use, intrinsic :: iso_c_binding
@ -2064,6 +2187,27 @@ interface
integer(8), intent(in), value :: num
end function trexio_write_mo_num_64
end interface
interface
integer function trexio_write_electron_up_num (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_electron_up_num
end interface
interface
integer function trexio_write_electron_dn_num (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_electron_dn_num
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
integer function trexio_write_nucleus_num (trex_file, num) bind(C)
use, intrinsic :: iso_c_binding