From 427f0569a65020b50c3476b1a4117054dbdaa5e9 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 7 Dec 2021 19:30:23 +0100 Subject: [PATCH] Update for TREXIOv2 --- devel/trexio/LIB | 2 +- devel/trexio/export_trexio.irp.f | 64 +-- devel/trexio/trexio_f.f90 | 692 ++++++++--------------------- stable/utilities/truncate_wf.irp.f | 2 +- 4 files changed, 224 insertions(+), 536 deletions(-) diff --git a/devel/trexio/LIB b/devel/trexio/LIB index f00d288..91c0923 100644 --- a/devel/trexio/LIB +++ b/devel/trexio/LIB @@ -1,2 +1,2 @@ --L/home/scemama/TREX/trexio/_install/lib -ltrexio +-ltrexio diff --git a/devel/trexio/export_trexio.irp.f b/devel/trexio/export_trexio.irp.f index b26802f..0b2551f 100644 --- a/devel/trexio/export_trexio.irp.f +++ b/devel/trexio/export_trexio.irp.f @@ -26,6 +26,8 @@ program export_trexio ! Electrons ! --------- + print *, 'Electrons' + rc = trexio_write_electron_up_num(f, elec_alpha_num) call check_success(rc) @@ -36,6 +38,8 @@ program export_trexio ! Nuclei ! ------ + print *, 'Nuclei' + rc = trexio_write_nucleus_num(f, nucl_num) call check_success(rc) @@ -52,6 +56,8 @@ program export_trexio ! Pseudo-potentials ! ----------------- + print *, 'ECP' + double precision, allocatable :: tmp_double(:,:) integer, allocatable :: tmp_int(:,:) @@ -90,39 +96,37 @@ program export_trexio ! Basis ! ----- + print *, 'Basis' + + rc = trexio_write_basis_type(f, 'Gaussian', len('Gaussian')) call check_success(rc) - rc = trexio_write_basis_num(f, shell_num) - call check_success(rc) - - rc = trexio_write_basis_nucleus_shell_num(f, nucleus_shell_num) - call check_success(rc) - - rc = trexio_write_basis_nucleus_index(f, basis_nucleus_index) - 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) + rc = trexio_write_basis_shell_num(f, shell_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_nucleus_index(f, basis_nucleus_index) + call check_success(rc) - rc = trexio_write_basis_shell_prim_index(f, shell_prim_index) + rc = trexio_write_basis_shell_ang_mom(f, shell_ang_mom) + 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_shell_index(f, shell_index) call check_success(rc) rc = trexio_write_basis_exponent(f, prim_expo) @@ -142,10 +146,11 @@ program export_trexio deallocate(factor) - ! Atomic orbitals ! --------------- + print *, 'AOs' + rc = trexio_write_ao_num(f, ao_num) call check_success(rc) @@ -164,7 +169,6 @@ program export_trexio C_A(3) = 0.d0 allocate(factor(ao_num)) - print *, ao_first_of_shell if (ao_normalized) then do i=1,ao_num l = ao_first_of_shell(ao_shell(i)) @@ -180,6 +184,8 @@ program export_trexio ! One-e AO integrals ! ------------------ + print *, 'AO integrals' + rc = trexio_write_ao_1e_int_overlap(f,ao_overlap) call check_success(rc) @@ -204,6 +210,8 @@ program export_trexio ! Molecular orbitals ! ------------------ + print *, 'MOs' + ! rc = trexio_write_mo_type(f, mo_label) ! call check_success(rc) @@ -217,6 +225,8 @@ program export_trexio ! One-e MO integrals ! ------------------ + print *, 'MO integrals' + rc = trexio_write_mo_1e_int_kinetic(f,mo_kinetic_integrals) call check_success(rc) diff --git a/devel/trexio/trexio_f.f90 b/devel/trexio/trexio_f.f90 index ad8d2c9..6941f5a 100644 --- a/devel/trexio/trexio_f.f90 +++ b/devel/trexio/trexio_f.f90 @@ -35,6 +35,7 @@ integer(trexio_exit_code), parameter :: TREXIO_ELEM_WRITE_ERROR = 22 integer(trexio_exit_code), parameter :: TREXIO_UNSAFE_ARRAY_DIM = 23 integer(trexio_exit_code), parameter :: TREXIO_ATTR_MISSING = 24 integer(trexio_exit_code), parameter :: TREXIO_DSET_MISSING = 25 +integer(trexio_exit_code), parameter :: TREXIO_BACK_END_MISSING = 26 integer(trexio_exit_code), parameter :: TREXIO_INVALID_STR_LEN = 30 interface @@ -46,11 +47,18 @@ interface end subroutine trexio_string_of_error end interface -integer(trexio_backend), parameter :: TREXIO_HDF5 = 0 +integer(trexio_backend), parameter :: TREXIO_HDF5 = 0 integer(trexio_backend), parameter :: TREXIO_TEXT = 1 ! integer(trexio_backend), parameter :: TREXIO_JSON = 2 integer(trexio_backend), parameter :: TREXIO_INVALID_BACK_END = 2 +interface + logical function trexio_has_backend (back_end) bind(C) + use, intrinsic :: iso_c_binding + integer(4), intent(in), value :: back_end + end function trexio_has_backend +end interface + interface integer(8) function trexio_open_c (filename, mode, backend, rc_open) bind(C, name="trexio_open") use, intrinsic :: iso_c_binding @@ -76,9 +84,9 @@ interface end function trexio_close end interface -character(len = 12) :: TREXIO_PACKAGE_VERSION = "1.1.0" -integer(4) :: TREXIO_VERSION_MAJOR = 1 -integer(4) :: TREXIO_VERSION_MINOR = 1 +character(len = 12) :: TREXIO_PACKAGE_VERSION = "2.0.0" +integer(4) :: TREXIO_VERSION_MAJOR = 2 +integer(4) :: TREXIO_VERSION_MINOR = 0 integer(4) :: TREXIO_VERSION_PATCH = 0 interface @@ -117,24 +125,10 @@ interface end interface interface - integer function trexio_has_ecp_local_num_n_max (trex_file) bind(C) + integer function trexio_has_ecp_num (trex_file) bind(C) use, intrinsic :: iso_c_binding integer(8), intent(in), value :: trex_file - end function trexio_has_ecp_local_num_n_max -end interface - -interface - integer function trexio_has_ecp_non_local_num_n_max (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_ecp_non_local_num_n_max -end interface - -interface - integer function trexio_has_basis_num (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_basis_num + end function trexio_has_ecp_num end interface interface @@ -144,6 +138,13 @@ interface end function trexio_has_basis_prim_num end interface +interface + integer function trexio_has_basis_shell_num (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_basis_shell_num +end interface + interface integer function trexio_has_ao_cartesian (trex_file) bind(C) use, intrinsic :: iso_c_binding @@ -215,10 +216,10 @@ interface end interface interface - integer function trexio_has_ecp_lmax_plus_1 (trex_file) bind(C) + integer function trexio_has_ecp_max_ang_mom_plus_1 (trex_file) bind(C) use, intrinsic :: iso_c_binding integer(8), intent(in), value :: trex_file - end function trexio_has_ecp_lmax_plus_1 + end function trexio_has_ecp_max_ang_mom_plus_1 end interface interface @@ -229,59 +230,38 @@ interface end interface interface - integer function trexio_has_ecp_local_n (trex_file) bind(C) + integer function trexio_has_ecp_ang_mom (trex_file) bind(C) use, intrinsic :: iso_c_binding integer(8), intent(in), value :: trex_file - end function trexio_has_ecp_local_n + end function trexio_has_ecp_ang_mom end interface interface - integer function trexio_has_ecp_local_exponent (trex_file) bind(C) + integer function trexio_has_ecp_nucleus_index (trex_file) bind(C) use, intrinsic :: iso_c_binding integer(8), intent(in), value :: trex_file - end function trexio_has_ecp_local_exponent + end function trexio_has_ecp_nucleus_index end interface interface - integer function trexio_has_ecp_local_coef (trex_file) bind(C) + integer function trexio_has_ecp_exponent (trex_file) bind(C) use, intrinsic :: iso_c_binding integer(8), intent(in), value :: trex_file - end function trexio_has_ecp_local_coef + end function trexio_has_ecp_exponent end interface interface - integer function trexio_has_ecp_local_power (trex_file) bind(C) + integer function trexio_has_ecp_coefficient (trex_file) bind(C) use, intrinsic :: iso_c_binding integer(8), intent(in), value :: trex_file - end function trexio_has_ecp_local_power + end function trexio_has_ecp_coefficient end interface interface - integer function trexio_has_ecp_non_local_n (trex_file) bind(C) + integer function trexio_has_ecp_power (trex_file) bind(C) use, intrinsic :: iso_c_binding integer(8), intent(in), value :: trex_file - end function trexio_has_ecp_non_local_n -end interface - -interface - integer function trexio_has_ecp_non_local_exponent (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_ecp_non_local_exponent -end interface - -interface - integer function trexio_has_ecp_non_local_coef (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_ecp_non_local_coef -end interface - -interface - integer function trexio_has_ecp_non_local_power (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_ecp_non_local_power + end function trexio_has_ecp_power end interface interface @@ -291,13 +271,6 @@ interface end function trexio_has_basis_nucleus_index end interface -interface - integer function trexio_has_basis_nucleus_shell_num (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_basis_nucleus_shell_num -end interface - interface integer function trexio_has_basis_shell_ang_mom (trex_file) bind(C) use, intrinsic :: iso_c_binding @@ -305,13 +278,6 @@ interface end function trexio_has_basis_shell_ang_mom end interface -interface - integer function trexio_has_basis_shell_prim_num (trex_file) bind(C) - use, intrinsic :: iso_c_binding - 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 @@ -320,10 +286,10 @@ interface end interface interface - integer function trexio_has_basis_shell_prim_index (trex_file) bind(C) + integer function trexio_has_basis_shell_index (trex_file) bind(C) use, intrinsic :: iso_c_binding integer(8), intent(in), value :: trex_file - end function trexio_has_basis_shell_prim_index + end function trexio_has_basis_shell_index end interface interface @@ -563,27 +529,11 @@ interface end interface interface - integer function trexio_read_ecp_local_num_n_max_32 (trex_file, num) bind(C) + integer function trexio_read_ecp_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_ecp_local_num_n_max_32 -end interface - -interface - integer function trexio_read_ecp_non_local_num_n_max_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_ecp_non_local_num_n_max_32 -end interface - -interface - integer function trexio_read_basis_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_basis_num_32 + end function trexio_read_ecp_num_32 end interface interface @@ -594,6 +544,14 @@ interface end function trexio_read_basis_prim_num_32 end interface +interface + integer function trexio_read_basis_shell_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_basis_shell_num_32 +end interface + interface integer function trexio_read_ao_cartesian_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding @@ -659,27 +617,11 @@ interface end interface interface - integer function trexio_read_ecp_local_num_n_max_64 (trex_file, num) bind(C) + integer function trexio_read_ecp_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_ecp_local_num_n_max_64 -end interface - -interface - integer function trexio_read_ecp_non_local_num_n_max_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_ecp_non_local_num_n_max_64 -end interface - -interface - integer function trexio_read_basis_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_basis_num_64 + end function trexio_read_ecp_num_64 end interface interface @@ -690,6 +632,14 @@ interface end function trexio_read_basis_prim_num_64 end interface +interface + integer function trexio_read_basis_shell_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_basis_shell_num_64 +end interface + interface integer function trexio_read_ao_cartesian_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding @@ -755,27 +705,11 @@ interface end interface interface - integer function trexio_read_ecp_local_num_n_max (trex_file, num) bind(C) + integer function trexio_read_ecp_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_ecp_local_num_n_max -end interface - -interface - integer function trexio_read_ecp_non_local_num_n_max (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_ecp_non_local_num_n_max -end interface - -interface - integer function trexio_read_basis_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_basis_num + end function trexio_read_ecp_num end interface interface @@ -786,6 +720,14 @@ interface end function trexio_read_basis_prim_num end interface +interface + integer function trexio_read_basis_shell_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_basis_shell_num +end interface + interface integer function trexio_read_ao_cartesian (trex_file, num) bind(C) use, intrinsic :: iso_c_binding @@ -877,83 +819,59 @@ interface end interface interface - integer function trexio_read_ecp_lmax_plus_1_32 (trex_file, dset) bind(C) + integer function trexio_read_ecp_max_ang_mom_plus_1_32 (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_ecp_lmax_plus_1_32 + end function trexio_read_ecp_max_ang_mom_plus_1_32 end interface 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 - integer function trexio_read_ecp_local_n_32 (trex_file, dset) bind(C) + integer function trexio_read_ecp_ang_mom_32 (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_ecp_local_n_32 + end function trexio_read_ecp_ang_mom_32 end interface interface - integer function trexio_read_ecp_local_exponent_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_ecp_local_exponent_32 -end interface - -interface - integer function trexio_read_ecp_local_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_ecp_local_coef_32 -end interface - -interface - integer function trexio_read_ecp_local_power_32 (trex_file, dset) bind(C) + integer function trexio_read_ecp_nucleus_index_32 (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_ecp_local_power_32 + end function trexio_read_ecp_nucleus_index_32 end interface interface - integer function trexio_read_ecp_non_local_n_32 (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_ecp_non_local_n_32 -end interface - -interface - integer function trexio_read_ecp_non_local_exponent_32 (trex_file, dset) bind(C) + integer function trexio_read_ecp_exponent_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_ecp_non_local_exponent_32 + end function trexio_read_ecp_exponent_32 end interface interface - integer function trexio_read_ecp_non_local_coef_32 (trex_file, dset) bind(C) + integer function trexio_read_ecp_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_ecp_non_local_coef_32 + end function trexio_read_ecp_coefficient_32 end interface interface - integer function trexio_read_ecp_non_local_power_32 (trex_file, dset) bind(C) + integer function trexio_read_ecp_power_32 (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_ecp_non_local_power_32 + end function trexio_read_ecp_power_32 end interface interface @@ -964,14 +882,6 @@ interface end function trexio_read_basis_nucleus_index_32 end interface -interface - integer function trexio_read_basis_nucleus_shell_num_32 (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_nucleus_shell_num_32 -end interface - interface integer function trexio_read_basis_shell_ang_mom_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding @@ -980,14 +890,6 @@ interface end function trexio_read_basis_shell_ang_mom_32 end interface -interface - integer function trexio_read_basis_shell_prim_num_32 (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_32 -end interface - interface integer function trexio_read_basis_shell_factor_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding @@ -997,11 +899,11 @@ interface end interface interface - integer function trexio_read_basis_shell_prim_index_32 (trex_file, dset) bind(C) + integer function trexio_read_basis_shell_index_32 (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_index_32 + end function trexio_read_basis_shell_index_32 end interface interface @@ -1205,83 +1107,59 @@ interface end interface interface - integer function trexio_read_ecp_lmax_plus_1_64 (trex_file, dset) bind(C) + integer function trexio_read_ecp_max_ang_mom_plus_1_64 (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_ecp_lmax_plus_1_64 + end function trexio_read_ecp_max_ang_mom_plus_1_64 end interface 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 - integer function trexio_read_ecp_local_n_64 (trex_file, dset) bind(C) + integer function trexio_read_ecp_ang_mom_64 (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_ecp_local_n_64 + end function trexio_read_ecp_ang_mom_64 end interface interface - integer function trexio_read_ecp_local_exponent_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_ecp_local_exponent_64 -end interface - -interface - integer function trexio_read_ecp_local_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_ecp_local_coef_64 -end interface - -interface - integer function trexio_read_ecp_local_power_64 (trex_file, dset) bind(C) + integer function trexio_read_ecp_nucleus_index_64 (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_ecp_local_power_64 + end function trexio_read_ecp_nucleus_index_64 end interface interface - integer function trexio_read_ecp_non_local_n_64 (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_ecp_non_local_n_64 -end interface - -interface - integer function trexio_read_ecp_non_local_exponent_64 (trex_file, dset) bind(C) + integer function trexio_read_ecp_exponent_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_ecp_non_local_exponent_64 + end function trexio_read_ecp_exponent_64 end interface interface - integer function trexio_read_ecp_non_local_coef_64 (trex_file, dset) bind(C) + integer function trexio_read_ecp_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_ecp_non_local_coef_64 + end function trexio_read_ecp_coefficient_64 end interface interface - integer function trexio_read_ecp_non_local_power_64 (trex_file, dset) bind(C) + integer function trexio_read_ecp_power_64 (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_ecp_non_local_power_64 + end function trexio_read_ecp_power_64 end interface interface @@ -1292,14 +1170,6 @@ interface end function trexio_read_basis_nucleus_index_64 end interface -interface - integer function trexio_read_basis_nucleus_shell_num_64 (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_nucleus_shell_num_64 -end interface - interface integer function trexio_read_basis_shell_ang_mom_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding @@ -1308,14 +1178,6 @@ interface end function trexio_read_basis_shell_ang_mom_64 end interface -interface - integer function trexio_read_basis_shell_prim_num_64 (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_64 -end interface - interface integer function trexio_read_basis_shell_factor_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding @@ -1325,11 +1187,11 @@ interface end interface interface - integer function trexio_read_basis_shell_prim_index_64 (trex_file, dset) bind(C) + integer function trexio_read_basis_shell_index_64 (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_index_64 + end function trexio_read_basis_shell_index_64 end interface interface @@ -1533,83 +1395,59 @@ interface end interface interface - integer function trexio_read_ecp_lmax_plus_1 (trex_file, dset) bind(C) + integer function trexio_read_ecp_max_ang_mom_plus_1 (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_ecp_lmax_plus_1 + end function trexio_read_ecp_max_ang_mom_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(4), 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) + integer function trexio_read_ecp_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_ecp_local_n + end function trexio_read_ecp_ang_mom end interface interface - integer function trexio_read_ecp_local_exponent (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_ecp_local_exponent -end interface - -interface - integer function trexio_read_ecp_local_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_ecp_local_coef -end interface - -interface - integer function trexio_read_ecp_local_power (trex_file, dset) bind(C) + integer function trexio_read_ecp_nucleus_index (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_ecp_local_power + end function trexio_read_ecp_nucleus_index 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(*) - end function trexio_read_ecp_non_local_n -end interface - -interface - integer function trexio_read_ecp_non_local_exponent (trex_file, dset) bind(C) + integer function trexio_read_ecp_exponent (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_ecp_non_local_exponent + end function trexio_read_ecp_exponent end interface interface - integer function trexio_read_ecp_non_local_coef (trex_file, dset) bind(C) + integer function trexio_read_ecp_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_ecp_non_local_coef + end function trexio_read_ecp_coefficient end interface interface - integer function trexio_read_ecp_non_local_power (trex_file, dset) bind(C) + integer function trexio_read_ecp_power (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_ecp_non_local_power + end function trexio_read_ecp_power end interface interface @@ -1620,14 +1458,6 @@ interface end function trexio_read_basis_nucleus_index end interface -interface - integer function trexio_read_basis_nucleus_shell_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_nucleus_shell_num -end interface - interface integer function trexio_read_basis_shell_ang_mom (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding @@ -1636,14 +1466,6 @@ interface 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 @@ -1653,11 +1475,11 @@ interface end interface interface - integer function trexio_read_basis_shell_prim_index (trex_file, dset) bind(C) + integer function trexio_read_basis_shell_index (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_index + end function trexio_read_basis_shell_index end interface interface @@ -1930,27 +1752,11 @@ interface end interface interface - integer function trexio_write_ecp_local_num_n_max_32 (trex_file, num) bind(C) + integer function trexio_write_ecp_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_ecp_local_num_n_max_32 -end interface - -interface - integer function trexio_write_ecp_non_local_num_n_max_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_ecp_non_local_num_n_max_32 -end interface - -interface - integer function trexio_write_basis_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_basis_num_32 + end function trexio_write_ecp_num_32 end interface interface @@ -1961,6 +1767,14 @@ interface end function trexio_write_basis_prim_num_32 end interface +interface + integer function trexio_write_basis_shell_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_basis_shell_num_32 +end interface + interface integer function trexio_write_ao_cartesian_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding @@ -2026,27 +1840,11 @@ interface end interface interface - integer function trexio_write_ecp_local_num_n_max_64 (trex_file, num) bind(C) + integer function trexio_write_ecp_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_ecp_local_num_n_max_64 -end interface - -interface - integer function trexio_write_ecp_non_local_num_n_max_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_ecp_non_local_num_n_max_64 -end interface - -interface - integer function trexio_write_basis_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_basis_num_64 + end function trexio_write_ecp_num_64 end interface interface @@ -2057,6 +1855,14 @@ interface end function trexio_write_basis_prim_num_64 end interface +interface + integer function trexio_write_basis_shell_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_basis_shell_num_64 +end interface + interface integer function trexio_write_ao_cartesian_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding @@ -2122,27 +1928,11 @@ interface end interface interface - integer function trexio_write_ecp_local_num_n_max (trex_file, num) bind(C) + integer function trexio_write_ecp_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_ecp_local_num_n_max -end interface - -interface - integer function trexio_write_ecp_non_local_num_n_max (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_ecp_non_local_num_n_max -end interface - -interface - integer function trexio_write_basis_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_basis_num + end function trexio_write_ecp_num end interface interface @@ -2153,6 +1943,14 @@ interface end function trexio_write_basis_prim_num end interface +interface + integer function trexio_write_basis_shell_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_basis_shell_num +end interface + interface integer function trexio_write_ao_cartesian (trex_file, num) bind(C) use, intrinsic :: iso_c_binding @@ -2244,83 +2042,59 @@ interface end interface interface - integer function trexio_write_ecp_lmax_plus_1_32 (trex_file, dset) bind(C) + integer function trexio_write_ecp_max_ang_mom_plus_1_32 (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_ecp_lmax_plus_1_32 + end function trexio_write_ecp_max_ang_mom_plus_1_32 end interface 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 - integer function trexio_write_ecp_local_n_32 (trex_file, dset) bind(C) + integer function trexio_write_ecp_ang_mom_32 (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_ecp_local_n_32 + end function trexio_write_ecp_ang_mom_32 end interface interface - integer function trexio_write_ecp_local_exponent_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_ecp_local_exponent_32 -end interface - -interface - integer function trexio_write_ecp_local_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_ecp_local_coef_32 -end interface - -interface - integer function trexio_write_ecp_local_power_32 (trex_file, dset) bind(C) + integer function trexio_write_ecp_nucleus_index_32 (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_ecp_local_power_32 + end function trexio_write_ecp_nucleus_index_32 end interface interface - integer function trexio_write_ecp_non_local_n_32 (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_ecp_non_local_n_32 -end interface - -interface - integer function trexio_write_ecp_non_local_exponent_32 (trex_file, dset) bind(C) + integer function trexio_write_ecp_exponent_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_ecp_non_local_exponent_32 + end function trexio_write_ecp_exponent_32 end interface interface - integer function trexio_write_ecp_non_local_coef_32 (trex_file, dset) bind(C) + integer function trexio_write_ecp_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_ecp_non_local_coef_32 + end function trexio_write_ecp_coefficient_32 end interface interface - integer function trexio_write_ecp_non_local_power_32 (trex_file, dset) bind(C) + integer function trexio_write_ecp_power_32 (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_ecp_non_local_power_32 + end function trexio_write_ecp_power_32 end interface interface @@ -2331,14 +2105,6 @@ interface end function trexio_write_basis_nucleus_index_32 end interface -interface - integer function trexio_write_basis_nucleus_shell_num_32 (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_nucleus_shell_num_32 -end interface - interface integer function trexio_write_basis_shell_ang_mom_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding @@ -2347,14 +2113,6 @@ interface end function trexio_write_basis_shell_ang_mom_32 end interface -interface - integer function trexio_write_basis_shell_prim_num_32 (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_32 -end interface - interface integer function trexio_write_basis_shell_factor_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding @@ -2364,11 +2122,11 @@ interface end interface interface - integer function trexio_write_basis_shell_prim_index_32 (trex_file, dset) bind(C) + integer function trexio_write_basis_shell_index_32 (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_index_32 + end function trexio_write_basis_shell_index_32 end interface interface @@ -2572,83 +2330,59 @@ interface end interface interface - integer function trexio_write_ecp_lmax_plus_1_64 (trex_file, dset) bind(C) + integer function trexio_write_ecp_max_ang_mom_plus_1_64 (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_ecp_lmax_plus_1_64 + end function trexio_write_ecp_max_ang_mom_plus_1_64 end interface 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 - integer function trexio_write_ecp_local_n_64 (trex_file, dset) bind(C) + integer function trexio_write_ecp_ang_mom_64 (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_ecp_local_n_64 + end function trexio_write_ecp_ang_mom_64 end interface interface - integer function trexio_write_ecp_local_exponent_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_ecp_local_exponent_64 -end interface - -interface - integer function trexio_write_ecp_local_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_ecp_local_coef_64 -end interface - -interface - integer function trexio_write_ecp_local_power_64 (trex_file, dset) bind(C) + integer function trexio_write_ecp_nucleus_index_64 (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_ecp_local_power_64 + end function trexio_write_ecp_nucleus_index_64 end interface interface - integer function trexio_write_ecp_non_local_n_64 (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_ecp_non_local_n_64 -end interface - -interface - integer function trexio_write_ecp_non_local_exponent_64 (trex_file, dset) bind(C) + integer function trexio_write_ecp_exponent_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_ecp_non_local_exponent_64 + end function trexio_write_ecp_exponent_64 end interface interface - integer function trexio_write_ecp_non_local_coef_64 (trex_file, dset) bind(C) + integer function trexio_write_ecp_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_ecp_non_local_coef_64 + end function trexio_write_ecp_coefficient_64 end interface interface - integer function trexio_write_ecp_non_local_power_64 (trex_file, dset) bind(C) + integer function trexio_write_ecp_power_64 (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_ecp_non_local_power_64 + end function trexio_write_ecp_power_64 end interface interface @@ -2659,14 +2393,6 @@ interface end function trexio_write_basis_nucleus_index_64 end interface -interface - integer function trexio_write_basis_nucleus_shell_num_64 (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_nucleus_shell_num_64 -end interface - interface integer function trexio_write_basis_shell_ang_mom_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding @@ -2675,14 +2401,6 @@ interface end function trexio_write_basis_shell_ang_mom_64 end interface -interface - integer function trexio_write_basis_shell_prim_num_64 (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_64 -end interface - interface integer function trexio_write_basis_shell_factor_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding @@ -2692,11 +2410,11 @@ interface end interface interface - integer function trexio_write_basis_shell_prim_index_64 (trex_file, dset) bind(C) + integer function trexio_write_basis_shell_index_64 (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_index_64 + end function trexio_write_basis_shell_index_64 end interface interface @@ -2900,83 +2618,59 @@ interface end interface interface - integer function trexio_write_ecp_lmax_plus_1 (trex_file, dset) bind(C) + integer function trexio_write_ecp_max_ang_mom_plus_1 (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_ecp_lmax_plus_1 + end function trexio_write_ecp_max_ang_mom_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(4), 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) + integer function trexio_write_ecp_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_ecp_local_n + end function trexio_write_ecp_ang_mom end interface interface - integer function trexio_write_ecp_local_exponent (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_ecp_local_exponent -end interface - -interface - integer function trexio_write_ecp_local_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_ecp_local_coef -end interface - -interface - integer function trexio_write_ecp_local_power (trex_file, dset) bind(C) + integer function trexio_write_ecp_nucleus_index (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_ecp_local_power + end function trexio_write_ecp_nucleus_index 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(*) - end function trexio_write_ecp_non_local_n -end interface - -interface - integer function trexio_write_ecp_non_local_exponent (trex_file, dset) bind(C) + integer function trexio_write_ecp_exponent (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_ecp_non_local_exponent + end function trexio_write_ecp_exponent end interface interface - integer function trexio_write_ecp_non_local_coef (trex_file, dset) bind(C) + integer function trexio_write_ecp_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_ecp_non_local_coef + end function trexio_write_ecp_coefficient end interface interface - integer function trexio_write_ecp_non_local_power (trex_file, dset) bind(C) + integer function trexio_write_ecp_power (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_ecp_non_local_power + end function trexio_write_ecp_power end interface interface @@ -2987,14 +2681,6 @@ interface end function trexio_write_basis_nucleus_index end interface -interface - integer function trexio_write_basis_nucleus_shell_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_nucleus_shell_num -end interface - interface integer function trexio_write_basis_shell_ang_mom (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding @@ -3003,14 +2689,6 @@ interface 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 @@ -3020,11 +2698,11 @@ interface end interface interface - integer function trexio_write_basis_shell_prim_index (trex_file, dset) bind(C) + integer function trexio_write_basis_shell_index (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_index + end function trexio_write_basis_shell_index end interface interface diff --git a/stable/utilities/truncate_wf.irp.f b/stable/utilities/truncate_wf.irp.f index f1904d5..6c66c8e 100644 --- a/stable/utilities/truncate_wf.irp.f +++ b/stable/utilities/truncate_wf.irp.f @@ -59,7 +59,7 @@ subroutine routine_s2 do i=1,N_det print *, i, real(weight_configuration(det_to_configuration(i),:)), real(sum(weight_configuration(det_to_configuration(i),:))) enddo - print*, 'Min weight of the occupation pattern ?' + print*, 'Min weight of the configuration?' read(5,*) wmin ndet_max = 0