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5 changed files with 169 additions and 477 deletions
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13
devel/svdwf/ab_products.irp.f
View File

@ -1,13 +0,0 @@
program abproducts
implicit none
read_wf = .True.
TOUCH read_wf
call run
end
subroutine run
implicit none
call generate_all_alpha_beta_det_products
call diagonalize_ci
call save_wavefunction
end

4
devel/svdwf/buildpsi_diagSVDit_modif_v2.irp.f
View File

@ -106,8 +106,8 @@ subroutine run
deallocate( Vtref )
! Truncated rank
n_selected = 10 ! n_svd
call write_int(6,n_selected, 'Rank of psi')
n_selected = n_svd
call write_int(6,n_svd, 'Rank of psi')
!________________________________________________________________________________________________________

3
devel/trexio/LIB
View File

@ -1,2 +1 @@
-L/home/scemama/TREX/trexio/_install/lib -ltrexio
-L/home/scemama/TREX/trexio/_install/lib -L/usr/lib/x86_64-linux-gnu/hdf5/serial -ltrexio -lm -lpthread -lhdf5_hl -lhdf5

118
devel/trexio/export_trexio.irp.f
View File

@ -23,16 +23,6 @@ program export_trexio
! ------------------------------------------------------------------------------
! Electrons
! ---------
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)
! Nuclei
! ------
@ -45,46 +35,12 @@ program export_trexio
rc = trexio_write_nucleus_coord(f, nucl_coord_transp)
call check_success(rc)
! rc = trexio_write_nucleus_label(f, nucl_label)
! call check_success(rc)
! Pseudo-potentials
! -----------------
double precision, allocatable :: tmp_double(:,:)
integer, allocatable :: tmp_int(:,:)
! rc = trexio_write_ecp_lmax_plus_1(f, pseudo_lmax+1)
! call check_success(rc)
! Electrons
rc = trexio_write_electron_up_num(f, elec_alpha_num)
call check_success(rc)
!
! rc = trexio_write_ecp_z_core(f, nucl_charge_remove)
! call check_success(rc)
!
! rc = trexio_write_ecp_local_num_n_max(f, pseudo_klocmax)
! call check_success(rc)
!
! rc = trexio_write_ecp_local_power(f, pseudo_n_k_transp)
! call check_success(rc)
!
! rc = trexio_write_ecp_local_exponent(f, pseudo_dz_k_transp)
! call check_success(rc)
!
! rc = trexio_write_ecp_local_coef(f, pseudo_v_k_transp)
! call check_success(rc)
!
! rc = trexio_write_ecp_non_local_num_n_max(f, pseudo_kmax)
! call check_success(rc)
!
! rc = trexio_write_ecp_non_local_power(f, pseudo_n_kl_transp)
! call check_success(rc)
!
! rc = trexio_write_ecp_non_local_exponent(f, pseudo_dz_kl_transp)
! call check_success(rc)
!
! rc = trexio_write_ecp_non_local_coef(f, pseudo_v_kl_transp)
! call check_success(rc)
rc = trexio_write_electron_dn_num(f, elec_beta_num)
call check_success(rc)
! Basis
@ -93,52 +49,9 @@ program export_trexio
! rc = trexio_write_basis_type(f, 'Gaussian')
! call check_success(rc)
rc = trexio_write_basis_shell_num(f, shell_num)
rc = trexio_write_basis_shell_num(f, sum(Nucl_num_shell_Aos))
call check_success(rc)
rc = trexio_write_basis_shell_center(f, shell_nucl)
call check_success(rc)
rc = trexio_write_basis_shell_ang_mom(f, shell_ang_mom)
call check_success(rc)
rc = trexio_write_basis_prim_num(f, prim_num)
call check_success(rc)
rc = trexio_write_basis_shell_prim_num(f, shell_prim_num)
call check_success(rc)
double precision, allocatable :: factor(:)
allocate(factor(shell_num))
if (ao_normalized) then
factor(1:shell_num) = shell_normalization_factor(1:shell_num)
else
factor(1:shell_num) = 1.d0
endif
rc = trexio_write_basis_shell_factor(f, factor)
call check_success(rc)
deallocate(factor)
rc = trexio_write_basis_prim_index(f, shell_prim_index)
call check_success(rc)
rc = trexio_write_basis_exponent(f, prim_expo)
call check_success(rc)
rc = trexio_write_basis_coefficient(f, prim_coef)
call check_success(rc)
allocate(factor(prim_num))
if (primitives_normalized) then
factor(1:prim_num) = prim_normalization_factor(1:prim_num)
else
factor(1:prim_num) = 1.d0
endif
rc = trexio_write_basis_prim_factor(f, factor)
call check_success(rc)
deallocate(factor)
! Atomic orbitals
! ---------------
@ -149,21 +62,6 @@ program export_trexio
rc = trexio_write_ao_cartesian(f, 1)
call check_success(rc)
rc = trexio_write_ao_shell(f, ao_shell)
call check_success(rc)
integer :: i
allocate(factor(ao_num))
if (ao_normalized) then
do i=1,ao_num
factor(i) = ao_coef_normalization_factor(i) / shell_normalization_factor( ao_shell(i) )
enddo
else
factor(:) = 1.d0
endif
rc = trexio_write_ao_normalization(f, factor)
call check_success(rc)
deallocate(factor)
! One-e AO integrals
! ------------------
@ -198,7 +96,7 @@ program export_trexio
rc = trexio_write_mo_num(f, mo_num)
call check_success(rc)
rc = trexio_write_mo_coefficient(f, mo_coef)
rc = trexio_write_mo_coef(f, mo_coef)
call check_success(rc)
@ -218,7 +116,7 @@ program export_trexio
rc = trexio_write_mo_1e_int_ecp_non_local(f,mo_pseudo_integrals_non_local)
call check_success(rc)
endif
!
rc = trexio_write_mo_1e_int_core_hamiltonian(f,one_e_dm_mo)
call check_success(rc)

508
devel/trexio/trexio_f.f90
View File

@ -130,6 +130,12 @@ interface
integer(8), intent(in), value :: trex_file
end function trexio_has_ecp_non_local_power
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
end interface
interface
integer function trexio_has_basis_shell_center (trex_file) bind(C)
use, intrinsic :: iso_c_binding
@ -148,12 +154,6 @@ interface
integer(8), intent(in), value :: trex_file
end function trexio_has_basis_shell_prim_num
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
end interface
interface
integer function trexio_has_basis_prim_index (trex_file) bind(C)
use, intrinsic :: iso_c_binding
@ -172,12 +172,6 @@ interface
integer(8), intent(in), value :: trex_file
end function trexio_has_basis_coefficient
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
integer function trexio_has_ao_shell (trex_file) bind(C)
use, intrinsic :: iso_c_binding
@ -233,16 +227,10 @@ interface
end function trexio_has_ao_2e_int_eri
end 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
integer(8), intent(in), value :: trex_file
end function trexio_has_ao_2e_int_eri_lr
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 function trexio_has_mo_coef
end interface
interface
integer function trexio_has_mo_occupation (trex_file) bind(C)
@ -250,12 +238,6 @@ interface
integer(8), intent(in), value :: trex_file
end function trexio_has_mo_occupation
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
integer function trexio_has_mo_1e_int_kinetic (trex_file) bind(C)
use, intrinsic :: iso_c_binding
@ -292,12 +274,6 @@ interface
integer(8), intent(in), value :: trex_file
end function trexio_has_mo_2e_int_eri
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
integer function trexio_has_electron_up_num (trex_file) bind(C)
use, intrinsic :: iso_c_binding
@ -310,6 +286,12 @@ interface
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
@ -340,12 +322,6 @@ interface
integer(8), intent(in), value :: trex_file
end function trexio_has_basis_prim_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_ao_num (trex_file) bind(C)
use, intrinsic :: iso_c_binding
@ -383,7 +359,7 @@ interface
integer function trexio_read_ecp_z_core_32 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
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 interface
interface
@ -442,6 +418,13 @@ interface
integer(4), intent(out) :: dset(*)
end function trexio_read_ecp_non_local_power_32
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
integer function trexio_read_basis_shell_center_32 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
@ -463,13 +446,6 @@ interface
integer(4), intent(out) :: dset(*)
end function trexio_read_basis_shell_prim_num_32
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
integer function trexio_read_basis_prim_index_32 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
@ -491,13 +467,6 @@ interface
real(4), intent(out) :: dset(*)
end function trexio_read_basis_coefficient_32
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
integer function trexio_read_ao_shell_32 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
@ -562,18 +531,11 @@ interface
end function trexio_read_ao_2e_int_eri_32
end 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
integer(8), intent(in), value :: trex_file
real(4), intent(out) :: dset(*)
end function trexio_read_ao_2e_int_eri_lr_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 function trexio_read_mo_coef_32
end interface
interface
integer function trexio_read_mo_occupation_32 (trex_file, dset) bind(C)
@ -582,13 +544,6 @@ interface
real(4), intent(out) :: dset(*)
end function trexio_read_mo_occupation_32
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
integer function trexio_read_mo_1e_int_kinetic_32 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
@ -631,13 +586,6 @@ interface
real(4), intent(out) :: dset(*)
end function trexio_read_mo_2e_int_eri_32
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
integer function trexio_read_nucleus_charge_64 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
@ -663,7 +611,7 @@ interface
integer function trexio_read_ecp_z_core_64 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
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 interface
interface
@ -722,6 +670,13 @@ interface
integer(8), intent(out) :: dset(*)
end function trexio_read_ecp_non_local_power_64
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
integer function trexio_read_basis_shell_center_64 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
@ -743,13 +698,6 @@ interface
integer(8), intent(out) :: dset(*)
end function trexio_read_basis_shell_prim_num_64
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
integer function trexio_read_basis_prim_index_64 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
@ -771,13 +719,6 @@ interface
real(8), intent(out) :: dset(*)
end function trexio_read_basis_coefficient_64
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
integer function trexio_read_ao_shell_64 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
@ -842,18 +783,11 @@ interface
end function trexio_read_ao_2e_int_eri_64
end 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
integer(8), intent(in), value :: trex_file
real(8), intent(out) :: dset(*)
end function trexio_read_ao_2e_int_eri_lr_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 function trexio_read_mo_coef_64
end interface
interface
integer function trexio_read_mo_occupation_64 (trex_file, dset) bind(C)
@ -862,13 +796,6 @@ interface
real(8), intent(out) :: dset(*)
end function trexio_read_mo_occupation_64
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
integer function trexio_read_mo_1e_int_kinetic_64 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
@ -911,13 +838,6 @@ interface
real(8), intent(out) :: dset(*)
end function trexio_read_mo_2e_int_eri_64
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
integer function trexio_read_nucleus_charge (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
@ -936,21 +856,21 @@ interface
integer function trexio_read_ecp_lmax_plus_1 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
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 interface
interface
integer function trexio_read_ecp_z_core (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
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 interface
interface
integer function trexio_read_ecp_local_n (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
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 interface
interface
@ -971,14 +891,14 @@ interface
integer function trexio_read_ecp_local_power (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
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 interface
interface
integer function trexio_read_ecp_non_local_n (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
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 interface
interface
@ -999,30 +919,9 @@ interface
integer function trexio_read_ecp_non_local_power (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
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 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
integer function trexio_read_basis_shell_factor (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
@ -1030,11 +929,32 @@ interface
real(8), intent(out) :: dset(*)
end function trexio_read_basis_shell_factor
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
integer function trexio_read_basis_prim_index (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
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 interface
interface
@ -1051,18 +971,11 @@ interface
real(8), intent(out) :: dset(*)
end function trexio_read_basis_coefficient
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
integer function trexio_read_ao_shell (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
integer(4), intent(out) :: dset(*)
integer(8), intent(out) :: dset(*)
end function trexio_read_ao_shell
end interface
interface
@ -1122,18 +1035,11 @@ interface
end function trexio_read_ao_2e_int_eri
end 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
integer(8), intent(in), value :: trex_file
real(8), intent(out) :: dset(*)
end function trexio_read_ao_2e_int_eri_lr
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 function trexio_read_mo_coef
end interface
interface
integer function trexio_read_mo_occupation (trex_file, dset) bind(C)
@ -1142,13 +1048,6 @@ interface
real(8), intent(out) :: dset(*)
end function trexio_read_mo_occupation
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
integer function trexio_read_mo_1e_int_kinetic (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
@ -1191,13 +1090,6 @@ interface
real(8), intent(out) :: dset(*)
end function trexio_read_mo_2e_int_eri
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
integer function trexio_read_electron_up_num_32 (trex_file, num) bind(C)
use, intrinsic :: iso_c_binding
@ -1212,6 +1104,13 @@ interface
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
@ -1247,13 +1146,6 @@ interface
integer(4), intent(out) :: num
end function trexio_read_basis_prim_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_ao_num_32 (trex_file, num) bind(C)
use, intrinsic :: iso_c_binding
@ -1282,6 +1174,13 @@ interface
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
@ -1317,13 +1216,6 @@ interface
integer(8), intent(out) :: num
end function trexio_read_basis_prim_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_ao_num_64 (trex_file, num) bind(C)
use, intrinsic :: iso_c_binding
@ -1352,6 +1244,13 @@ interface
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
@ -1387,13 +1286,6 @@ interface
integer(4), intent(out) :: num
end function trexio_read_basis_prim_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_ao_num (trex_file, num) bind(C)
use, intrinsic :: iso_c_binding
@ -1433,7 +1325,7 @@ interface
integer function trexio_write_ecp_z_core_32 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
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 interface
interface
@ -1492,6 +1384,13 @@ interface
integer(4), intent(in) :: dset(*)
end function trexio_write_ecp_non_local_power_32
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
integer function trexio_write_basis_shell_center_32 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
@ -1513,13 +1412,6 @@ interface
integer(4), intent(in) :: dset(*)
end function trexio_write_basis_shell_prim_num_32
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
integer function trexio_write_basis_prim_index_32 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
@ -1541,13 +1433,6 @@ interface
real(4), intent(in) :: dset(*)
end function trexio_write_basis_coefficient_32
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
integer function trexio_write_ao_shell_32 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
@ -1612,18 +1497,11 @@ interface
end function trexio_write_ao_2e_int_eri_32
end 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
integer(8), intent(in), value :: trex_file
real(4), intent(in) :: dset(*)
end function trexio_write_ao_2e_int_eri_lr_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 function trexio_write_mo_coef_32
end interface
interface
integer function trexio_write_mo_occupation_32 (trex_file, dset) bind(C)
@ -1632,13 +1510,6 @@ interface
real(4), intent(in) :: dset(*)
end function trexio_write_mo_occupation_32
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
integer function trexio_write_mo_1e_int_kinetic_32 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
@ -1681,13 +1552,6 @@ interface
real(4), intent(in) :: dset(*)
end function trexio_write_mo_2e_int_eri_32
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
integer function trexio_write_nucleus_charge_64 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
@ -1713,7 +1577,7 @@ interface
integer function trexio_write_ecp_z_core_64 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
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 interface
interface
@ -1772,6 +1636,13 @@ interface
integer(8), intent(in) :: dset(*)
end function trexio_write_ecp_non_local_power_64
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
integer function trexio_write_basis_shell_center_64 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
@ -1793,13 +1664,6 @@ interface
integer(8), intent(in) :: dset(*)
end function trexio_write_basis_shell_prim_num_64
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
integer function trexio_write_basis_prim_index_64 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
@ -1821,13 +1685,6 @@ interface
real(8), intent(in) :: dset(*)
end function trexio_write_basis_coefficient_64
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
integer function trexio_write_ao_shell_64 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
@ -1892,18 +1749,11 @@ interface
end function trexio_write_ao_2e_int_eri_64
end 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
integer(8), intent(in), value :: trex_file
real(8), intent(in) :: dset(*)
end function trexio_write_ao_2e_int_eri_lr_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 function trexio_write_mo_coef_64
end interface
interface
integer function trexio_write_mo_occupation_64 (trex_file, dset) bind(C)
@ -1912,13 +1762,6 @@ interface
real(8), intent(in) :: dset(*)
end function trexio_write_mo_occupation_64
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
integer function trexio_write_mo_1e_int_kinetic_64 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
@ -1961,13 +1804,6 @@ interface
real(8), intent(in) :: dset(*)
end function trexio_write_mo_2e_int_eri_64
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
integer function trexio_write_nucleus_charge (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
@ -1986,21 +1822,21 @@ interface
integer function trexio_write_ecp_lmax_plus_1 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
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 interface
interface
integer function trexio_write_ecp_z_core (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
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 interface
interface
integer function trexio_write_ecp_local_n (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
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 interface
interface
@ -2021,14 +1857,14 @@ interface
integer function trexio_write_ecp_local_power (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
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 interface
interface
integer function trexio_write_ecp_non_local_n (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
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 interface
interface
@ -2049,30 +1885,9 @@ interface
integer function trexio_write_ecp_non_local_power (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
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 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
integer function trexio_write_basis_shell_factor (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
@ -2080,11 +1895,32 @@ interface
real(8), intent(in) :: dset(*)
end function trexio_write_basis_shell_factor
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
integer function trexio_write_basis_prim_index (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
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 interface
interface
@ -2101,18 +1937,11 @@ interface
real(8), intent(in) :: dset(*)
end function trexio_write_basis_coefficient
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
integer function trexio_write_ao_shell (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
integer(4), intent(in) :: dset(*)
integer(8), intent(in) :: dset(*)
end function trexio_write_ao_shell
end interface
interface
@ -2172,18 +2001,11 @@ interface
end function trexio_write_ao_2e_int_eri
end 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
integer(8), intent(in), value :: trex_file
real(8), intent(in) :: dset(*)
end function trexio_write_ao_2e_int_eri_lr
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 function trexio_write_mo_coef
end interface
interface
integer function trexio_write_mo_occupation (trex_file, dset) bind(C)
@ -2192,13 +2014,6 @@ interface
real(8), intent(in) :: dset(*)
end function trexio_write_mo_occupation
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
integer function trexio_write_mo_1e_int_kinetic (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
@ -2241,13 +2056,6 @@ interface
real(8), intent(in) :: dset(*)
end function trexio_write_mo_2e_int_eri
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
integer function trexio_write_electron_up_num_32 (trex_file, num) bind(C)
use, intrinsic :: iso_c_binding
@ -2262,6 +2070,13 @@ interface
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
@ -2297,13 +2112,6 @@ interface
integer(4), intent(in), value :: num
end function trexio_write_basis_prim_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_ao_num_32 (trex_file, num) bind(C)
use, intrinsic :: iso_c_binding
@ -2332,6 +2140,13 @@ interface
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
@ -2367,13 +2182,6 @@ interface
integer(8), intent(in), value :: num
end function trexio_write_basis_prim_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_ao_num_64 (trex_file, num) bind(C)
use, intrinsic :: iso_c_binding
@ -2402,6 +2210,13 @@ interface
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
@ -2437,13 +2252,6 @@ interface
integer(4), intent(in), value :: num
end function trexio_write_basis_prim_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_ao_num (trex_file, num) bind(C)
use, intrinsic :: iso_c_binding