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It is safest +to attach them to the start of each source file to most effectively +convey the exclusion of warranty; and each file should have at least +the "copyright" line and a pointer to where the full notice is found. + + qp_plugins_scemama + Copyright (C) 2022 Anthony Scemama + + This program is free software; you can redistribute it and/or modify + it under the terms of the GNU General Public License as published by + the Free Software Foundation; either version 2 of the License, or + (at your option) any later version. + + This program is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the + GNU General Public License for more details. + + You should have received a copy of the GNU General Public License along + with this program; if not, write to the Free Software Foundation, Inc., + 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. + +Also add information on how to contact you by electronic and paper mail. + +If the program is interactive, make it output a short notice like this +when it starts in an interactive mode: + + Gnomovision version 69, Copyright (C) year name of author + Gnomovision comes with ABSOLUTELY NO WARRANTY; for details type `show w'. + This is free software, and you are welcome to redistribute it + under certain conditions; type `show c' for details. + +The hypothetical commands `show w' and `show c' should show the appropriate +parts of the General Public License. Of course, the commands you use may +be called something other than `show w' and `show c'; they could even be +mouse-clicks or menu items--whatever suits your program. + +You should also get your employer (if you work as a programmer) or your +school, if any, to sign a "copyright disclaimer" for the program, if +necessary. Here is a sample; alter the names: + + Yoyodyne, Inc., hereby disclaims all copyright interest in the program + `Gnomovision' (which makes passes at compilers) written by James Hacker. + + , 1 April 1989 + Ty Coon, President of Vice + +This General Public License does not permit incorporating your program into +proprietary programs. If your program is a subroutine library, you may +consider it more useful to permit linking proprietary applications with the +library. If this is what you want to do, use the GNU Lesser General +Public License instead of this License. diff --git a/devel/cassdtq/generators.irp.f b/devel/cassdtq/generators.irp.f index 66ffe10..2114e35 100644 --- a/devel/cassdtq/generators.irp.f +++ b/devel/cassdtq/generators.irp.f @@ -31,11 +31,11 @@ BEGIN_PROVIDER [ integer, N_det_generators ] call write_int(6,N_det_generators,'Number of generators') END_PROVIDER - BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ] -&BEGIN_PROVIDER [ double precision, psi_coef_generators, (psi_det_size,N_states) ] -&BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_gen, (N_int,2,psi_det_size) ] -&BEGIN_PROVIDER [ double precision, psi_coef_sorted_gen, (psi_det_size,N_states) ] -&BEGIN_PROVIDER [ integer, psi_det_sorted_gen_order, (psi_det_size) ] + BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,N_det) ] +&BEGIN_PROVIDER [ double precision, psi_coef_generators, (N_det,N_states) ] +&BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_gen, (N_int,2,N_det) ] +&BEGIN_PROVIDER [ double precision, psi_coef_sorted_gen, (N_det,N_states) ] +&BEGIN_PROVIDER [ integer, psi_det_sorted_gen_order, (N_det) ] implicit none BEGIN_DOC ! For Single reference wave functions, the generator is the diff --git a/devel/trexio/EZFIO.cfg b/devel/trexio/EZFIO.cfg index e99dba9..396fa5c 100644 --- a/devel/trexio/EZFIO.cfg +++ b/devel/trexio/EZFIO.cfg @@ -16,15 +16,27 @@ doc: If True, export two-body reduced density matrix interface: ezfio, ocaml, provider default: False -[export_ao_ints] +[export_ao_one_e_ints] +type: logical +doc: If True, export one-electron integrals in AO basis +interface: ezfio, ocaml, provider +default: False + +[export_mo_one_e_ints] +type: logical +doc: If True, export one-electron integrals in MO basis +interface: ezfio, ocaml, provider +default: False + +[export_ao_two_e_ints] type: logical doc: If True, export two-electron integrals in AO basis interface: ezfio, ocaml, provider default: False -[export_mo_ints] +[export_mo_two_e_ints] type: logical doc: If True, export two-electron integrals in MO basis interface: ezfio, ocaml, provider -default: True +default: False diff --git a/devel/trexio/LIB b/devel/trexio/LIB deleted file mode 100644 index 52e3bac..0000000 --- a/devel/trexio/LIB +++ /dev/null @@ -1,2 +0,0 @@ --ltrexio - diff --git a/devel/trexio/NEED b/devel/trexio/NEED index 1d6fc39..625463a 100644 --- a/devel/trexio/NEED +++ b/devel/trexio/NEED @@ -5,3 +5,4 @@ mo_two_e_ints ao_two_e_ints ao_one_e_ints two_body_rdm +hartree_fock diff --git a/devel/trexio/export_trexio.irp.f b/devel/trexio/export_trexio.irp.f index d9e5e29..f537fbc 100644 --- a/devel/trexio/export_trexio.irp.f +++ b/devel/trexio/export_trexio.irp.f @@ -12,22 +12,20 @@ subroutine run ! Exports the wave function in TREXIO format END_DOC - integer(8) :: f ! TREXIO file handle - integer :: rc + integer(trexio_t) :: f ! TREXIO file handle + integer(trexio_exit_code) :: rc double precision, allocatable :: factor(:) print *, 'TREXIO file : '//trim(trexio_filename) print *, '' - call system('rm -rf '//trim(trexio_filename)//'.bak') - call system('mv '//trim(trexio_filename)//' '//trim(trexio_filename)//'.bak') -! call system('mv '//trim(trexio_filename)//' '//trim(trexio_filename)''//.bak) + call system('cp '//trim(trexio_filename)//' '//trim(trexio_filename)//'.bak') if (backend == 0) then - f = trexio_open(trexio_filename, 'w', TREXIO_HDF5, rc) + f = trexio_open(trexio_filename, 'u', TREXIO_HDF5, rc) else if (backend == 1) then - f = trexio_open(trexio_filename, 'w', TREXIO_TEXT, rc) + f = trexio_open(trexio_filename, 'u', TREXIO_TEXT, rc) endif - if (f == 0) then + if (f == 0_8) then print *, 'Unable to open TREXIO file for writing' print *, 'rc = ', rc stop -1 @@ -41,10 +39,10 @@ subroutine run print *, 'Electrons' rc = trexio_write_electron_up_num(f, elec_alpha_num) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_electron_dn_num(f, elec_beta_num) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) ! Nuclei @@ -53,19 +51,19 @@ subroutine run print *, 'Nuclei' rc = trexio_write_nucleus_num(f, nucl_num) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_nucleus_charge(f, nucl_charge) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_nucleus_coord(f, nucl_coord_transp) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_nucleus_label(f, nucl_label, 32) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_nucleus_repulsion(f, nuclear_repulsion) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) ! Pseudo-potentials @@ -142,28 +140,28 @@ subroutine run lmax(:) = lmax(:)+1 rc = trexio_write_ecp_max_ang_mom_plus_1(f, lmax) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_ecp_z_core(f, int(nucl_charge_remove)) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_ecp_num(f, num) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_ecp_ang_mom(f, ang_mom) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_ecp_nucleus_index(f, nucleus_index) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_ecp_exponent(f, exponent) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_ecp_coefficient(f, coefficient) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_ecp_power(f, power) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) endif @@ -175,19 +173,19 @@ subroutine run rc = trexio_write_basis_type(f, 'Gaussian', len('Gaussian')) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_basis_prim_num(f, prim_num) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_basis_shell_num(f, shell_num) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_basis_nucleus_index(f, basis_nucleus_index) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_basis_shell_ang_mom(f, shell_ang_mom) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) allocate(factor(shell_num)) if (ao_normalized) then @@ -196,18 +194,18 @@ subroutine run factor(1:shell_num) = 1.d0 endif rc = trexio_write_basis_shell_factor(f, factor) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) deallocate(factor) rc = trexio_write_basis_shell_index(f, shell_index) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_basis_exponent(f, prim_expo) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_basis_coefficient(f, prim_coef) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) allocate(factor(prim_num)) if (primitives_normalized) then @@ -216,7 +214,7 @@ subroutine run factor(1:prim_num) = 1.d0 endif rc = trexio_write_basis_prim_factor(f, factor) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) deallocate(factor) @@ -226,13 +224,13 @@ subroutine run print *, 'AOs' rc = trexio_write_ao_num(f, ao_num) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_ao_cartesian(f, 1) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_ao_shell(f, ao_shell) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) integer :: i, pow0(3), powA(3), j, k, l, nz double precision :: normA, norm0, C_A(3), overlap_x, overlap_z, overlap_y, c @@ -252,38 +250,38 @@ subroutine run factor(:) = 1.d0 endif rc = trexio_write_ao_normalization(f, factor) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) deallocate(factor) ! One-e AO integrals ! ------------------ - print *, 'AO integrals' + if (export_ao_one_e_ints) then + print *, 'AO one-e integrals' - rc = trexio_write_ao_1e_int_overlap(f,ao_overlap) - call check_success(rc) + rc = trexio_write_ao_1e_int_overlap(f,ao_overlap) + call trexio_assert(rc, TREXIO_SUCCESS) - rc = trexio_write_ao_1e_int_kinetic(f,ao_kinetic_integrals) - call check_success(rc) + rc = trexio_write_ao_1e_int_kinetic(f,ao_kinetic_integrals) + call trexio_assert(rc, TREXIO_SUCCESS) - rc = trexio_write_ao_1e_int_potential_n_e(f,ao_integrals_n_e) - call check_success(rc) + rc = trexio_write_ao_1e_int_potential_n_e(f,ao_integrals_n_e) + call trexio_assert(rc, TREXIO_SUCCESS) - if (do_pseudo) then - rc = trexio_write_ao_1e_int_ecp_local(f,ao_pseudo_integrals_local) - call check_success(rc) + if (do_pseudo) then + rc = trexio_write_ao_1e_int_ecp(f, ao_pseudo_integrals_local + ao_pseudo_integrals_non_local) + call trexio_assert(rc, TREXIO_SUCCESS) + endif - rc = trexio_write_ao_1e_int_ecp_non_local(f,ao_pseudo_integrals_non_local) - call check_success(rc) - endif - - rc = trexio_write_ao_1e_int_core_hamiltonian(f,ao_one_e_integrals) - call check_success(rc) + rc = trexio_write_ao_1e_int_core_hamiltonian(f,ao_one_e_integrals) + call trexio_assert(rc, TREXIO_SUCCESS) + end if ! Two-e AO integrals ! ------------------ - if (export_ao_ints) then + if (export_ao_two_e_ints) then + print *, 'AO two-e integrals' PROVIDE ao_two_e_integrals_in_map integer(8), parameter :: BUFSIZE=10000_8 @@ -312,7 +310,7 @@ subroutine run eri_index(4,icount) = l if (icount == BUFSIZE) then rc = trexio_write_ao_2e_int_eri(f, offset, icount, eri_index, eri_buffer) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) offset += icount icount = 0_8 end if @@ -323,7 +321,7 @@ subroutine run if (icount >= 0_8) then rc = trexio_write_ao_2e_int_eri(f, offset, icount, eri_index, eri_buffer) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) end if end if @@ -334,41 +332,46 @@ subroutine run print *, 'MOs' rc = trexio_write_mo_type(f, mo_label, len(trim(mo_label))) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_mo_num(f, mo_num) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_mo_coefficient(f, mo_coef) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) + +! if (trim(mo_label) == 'Canonical') then +! rc = trexio_write_mo_energy(f, fock_matrix_diag_mo) +! call trexio_assert(rc, TREXIO_SUCCESS) +! endif ! One-e MO integrals ! ------------------ - print *, 'MO integrals' + if (export_mo_two_e_ints) then + print *, 'MO one-e integrals' - rc = trexio_write_mo_1e_int_kinetic(f,mo_kinetic_integrals) - call check_success(rc) + rc = trexio_write_mo_1e_int_kinetic(f,mo_kinetic_integrals) + call trexio_assert(rc, TREXIO_SUCCESS) - rc = trexio_write_mo_1e_int_potential_n_e(f,mo_integrals_n_e) - call check_success(rc) + rc = trexio_write_mo_1e_int_potential_n_e(f,mo_integrals_n_e) + call trexio_assert(rc, TREXIO_SUCCESS) - if (do_pseudo) then - rc = trexio_write_mo_1e_int_ecp_local(f,mo_pseudo_integrals_local) - call check_success(rc) + if (do_pseudo) then + rc = trexio_write_mo_1e_int_ecp(f,mo_pseudo_integrals_local) + call trexio_assert(rc, TREXIO_SUCCESS) + endif - 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,mo_one_e_integrals) - call check_success(rc) + rc = trexio_write_mo_1e_int_core_hamiltonian(f,mo_one_e_integrals) + call trexio_assert(rc, TREXIO_SUCCESS) + end if ! Two-e MO integrals ! ------------------ - if (export_mo_ints) then + if (export_mo_two_e_ints) then + print *, 'MO two-e integrals' PROVIDE mo_two_e_integrals_in_map double precision, external :: mo_two_e_integral @@ -392,7 +395,7 @@ subroutine run eri_index(4,icount) = l if (icount == BUFSIZE) then rc = trexio_write_mo_2e_int_eri(f, offset, icount, eri_index, eri_buffer) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) offset += icount icount = 0_8 end if @@ -401,9 +404,9 @@ subroutine run end do end do - if (icount >= 0_8) then + if (icount > 0_8) then rc = trexio_write_mo_2e_int_eri(f, offset, icount, eri_index, eri_buffer) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) end if end if @@ -413,13 +416,13 @@ subroutine run ! --------- rc = trexio_write_rdm_1e(f,one_e_dm_mo) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_rdm_1e_up(f,one_e_dm_mo_alpha_average) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_rdm_1e_dn(f,one_e_dm_mo_beta_average) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) ! Two-e RDM @@ -427,6 +430,7 @@ subroutine run if (export_rdm) then PROVIDE two_e_dm_mo + print *, 'Two-e RDM' icount = 0_8 offset = 0_8 @@ -444,7 +448,7 @@ subroutine run eri_index(4,icount) = l if (icount == BUFSIZE) then rc = trexio_write_rdm_2e(f, offset, icount, eri_index, eri_buffer) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) offset += icount icount = 0_8 end if @@ -455,29 +459,72 @@ subroutine run if (icount >= 0_8) then rc = trexio_write_rdm_2e(f, offset, icount, eri_index, eri_buffer) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) end if end if ! ------------------------------------------------------------------------------ + ! Determinants + ! ------------ + + integer*8, allocatable :: det_buffer(:,:,:) + double precision, allocatable :: coef_buffer(:,:) + integer :: nint + +! rc = trexio_read_determinant_int64_num(f, nint) +! call trexio_assert(rc, TREXIO_SUCCESS) + nint = N_int + if (nint /= N_int) then + stop 'Problem with N_int' + endif + allocate ( det_buffer(nint, 2, BUFSIZE), coef_buffer(BUFSIZE, n_states) ) + + icount = 0_8 + offset = 0_8 + rc = trexio_write_state_num(f, n_states) + call trexio_assert(rc, TREXIO_SUCCESS) + + rc = trexio_set_state (f, 0) + call trexio_assert(rc, TREXIO_SUCCESS) + do k=1,n_det + icount += 1_8 + det_buffer(1:nint, 1:2, icount) = psi_det(1:N_int, 1:2, k) + coef_buffer(icount,1:N_states) = psi_coef(k,1:N_states) + if (icount == BUFSIZE) then + call trexio_assert(rc, TREXIO_SUCCESS) + rc = trexio_write_determinant_list(f, offset, icount, det_buffer) + call trexio_assert(rc, TREXIO_SUCCESS) + do i=1,N_states + rc = trexio_set_state (f, i-1) + call trexio_assert(rc, TREXIO_SUCCESS) + rc = trexio_write_determinant_coefficient(f, offset, icount, coef_buffer(1,i)) + end do + rc = trexio_set_state (f, 0) + offset += icount + icount = 0_8 + end if + end do + + if (icount >= 0_8) then + call trexio_assert(rc, TREXIO_SUCCESS) + rc = trexio_write_determinant_list(f, offset, icount, det_buffer) + call trexio_assert(rc, TREXIO_SUCCESS) + do i=1,N_states + rc = trexio_set_state (f, i-1) + call trexio_assert(rc, TREXIO_SUCCESS) + rc = trexio_write_determinant_coefficient(f, offset, icount, coef_buffer(1,i)) + end do + rc = trexio_set_state (f, 0) + end if + + deallocate ( det_buffer, coef_buffer ) + rc = trexio_close(f) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) end -subroutine check_success(rc) - use trexio - implicit none - integer, intent(in) :: rc - character*(128) :: str - if (rc /= TREXIO_SUCCESS) then - call trexio_string_of_error(rc,str) - print *, 'TREXIO Error: ' //trim(str) - stop -1 - endif -end - ! -*- mode: f90 -*- diff --git a/devel/trexio/import_trexio_determinants.irp.f b/devel/trexio/import_trexio_determinants.irp.f new file mode 100644 index 0000000..1759bb9 --- /dev/null +++ b/devel/trexio/import_trexio_determinants.irp.f @@ -0,0 +1,79 @@ +program import_determinants_ao + call run +end + +subroutine run + use trexio + use map_module + implicit none + BEGIN_DOC +! Program to import determinants from TREXIO + END_DOC + + integer(trexio_t) :: f ! TREXIO file handle + integer(trexio_exit_code) :: rc + + integer :: m + + double precision, allocatable :: coef_buffer(:,:) + integer*8 , allocatable :: det_buffer(:,:,:) + + f = trexio_open(trexio_filename, 'r', TREXIO_AUTO, rc) + if (f == 0_8) then + print *, 'Unable to open TREXIO file for reading' + print *, 'rc = ', rc + stop -1 + endif + + + + ! Determinants + ! ------------ + + integer :: nint, nstates + integer :: bufsize + + rc = trexio_read_state_num(f, nstates) + call trexio_assert(rc, TREXIO_SUCCESS) + +! rc = trexio_read_determinant_int64_num(f, nint) +! call trexio_assert(rc, TREXIO_SUCCESS) + nint = N_int + if (nint /= N_int) then + stop 'Problem with N_int' + endif + + integer*8 :: offset, icount + + rc = trexio_read_determinant_num(f, bufsize) + call trexio_assert(rc, TREXIO_SUCCESS) + print *, 'N_det = ', bufsize + + allocate ( det_buffer(nint, 2, bufsize), coef_buffer(bufsize, n_states) ) + + + offset = 0_8 + icount = bufsize + + rc = trexio_read_determinant_list(f, offset, icount, det_buffer) + call trexio_assert(rc, TREXIO_SUCCESS) + if (icount /= bufsize) then + print *, 'error: bufsize /= N_det: ', bufsize, icount + stop -1 + endif + + do m=1,nstates + rc = trexio_set_state(f, m-1) + call trexio_assert(rc, TREXIO_SUCCESS) + rc = trexio_read_determinant_coefficient(f, offset, icount, coef_buffer(1,m)) + call trexio_assert(rc, TREXIO_SUCCESS) + if (icount /= bufsize) then + print *, 'error: bufsize /= N_det for state', m, ':', icount, bufsize + stop -1 + endif + enddo + + call save_wavefunction_general(bufsize,nstates,det_buffer,size(coef_buffer,1),coef_buffer) + + +end diff --git a/devel/trexio/import_trexio_integrals.irp.f b/devel/trexio/import_trexio_integrals.irp.f new file mode 100644 index 0000000..865f95c --- /dev/null +++ b/devel/trexio/import_trexio_integrals.irp.f @@ -0,0 +1,145 @@ +program import_integrals_ao + call run +end + +subroutine run + use trexio + use map_module + implicit none + BEGIN_DOC +! Program to import integrals from TREXIO + END_DOC + + integer(trexio_t) :: f ! TREXIO file handle + integer(trexio_exit_code) :: rc + + integer ::i,j,k,l,m + double precision :: integral + + integer :: n_integrals + integer(key_kind), allocatable :: buffer_i(:) + real(integral_kind), allocatable :: buffer_values(:) + + + double precision, allocatable :: A(:,:) + double precision, allocatable :: V(:) + integer , allocatable :: Vi(:,:) + double precision :: s + PROVIDE ao_num + + f = trexio_open(trexio_filename, 'r', TREXIO_AUTO, rc) + if (f == 0_8) then + print *, 'Unable to open TREXIO file for reading' + print *, 'rc = ', rc + stop -1 + endif + + + + if (trexio_has_nucleus_repulsion(f) == TREXIO_SUCCESS) then + rc = trexio_read_nucleus_repulsion(f, s) + call trexio_assert(rc, TREXIO_SUCCESS) + if (rc /= TREXIO_SUCCESS) then + print *, irp_here, rc + print *, 'Error reading nuclear repulsion' + stop -1 + endif + call ezfio_set_nuclei_nuclear_repulsion(s) + call ezfio_set_nuclei_io_nuclear_repulsion('Read') + endif + + ! AO integrals + ! ------------ + + allocate(A(ao_num, ao_num)) + + + if (trexio_has_ao_1e_int_overlap(f) == TREXIO_SUCCESS) then + rc = trexio_read_ao_1e_int_overlap(f, A) + if (rc /= TREXIO_SUCCESS) then + print *, irp_here + print *, 'Error reading AO overlap' + stop -1 + endif + call ezfio_set_ao_one_e_ints_ao_integrals_overlap(A) + call ezfio_set_ao_one_e_ints_io_ao_integrals_overlap('Read') + endif + + if (trexio_has_ao_1e_int_kinetic(f) == TREXIO_SUCCESS) then + rc = trexio_read_ao_1e_int_kinetic(f, A) + if (rc /= TREXIO_SUCCESS) then + print *, irp_here + print *, 'Error reading AO kinetic integrals' + stop -1 + endif + call ezfio_set_ao_one_e_ints_ao_integrals_kinetic(A) + call ezfio_set_ao_one_e_ints_io_ao_integrals_kinetic('Read') + endif + +! if (trexio_has_ao_1e_int_ecp(f) == TREXIO_SUCCESS) then +! rc = trexio_read_ao_1e_int_ecp(f, A) +! if (rc /= TREXIO_SUCCESS) then +! print *, irp_here +! print *, 'Error reading AO ECP local integrals' +! stop -1 +! endif +! call ezfio_set_ao_one_e_ints_ao_integrals_pseudo(A) +! call ezfio_set_ao_one_e_ints_io_ao_integrals_pseudo('Read') +! endif + + if (trexio_has_ao_1e_int_potential_n_e(f) == TREXIO_SUCCESS) then + rc = trexio_read_ao_1e_int_potential_n_e(f, A) + if (rc /= TREXIO_SUCCESS) then + print *, irp_here + print *, 'Error reading AO potential N-e integrals' + stop -1 + endif + call ezfio_set_ao_one_e_ints_ao_integrals_n_e(A) + call ezfio_set_ao_one_e_ints_io_ao_integrals_n_e('Read') + endif + + deallocate(A) + + ! AO 2e integrals + ! --------------- + PROVIDE ao_integrals_map + + integer*4 :: BUFSIZE + BUFSIZE=ao_num**2 + allocate(buffer_i(BUFSIZE), buffer_values(BUFSIZE)) + allocate(Vi(4,BUFSIZE), V(BUFSIZE)) + + integer*8 :: offset, icount + + open(unit=104,file='tmp') + offset = 0_8 + icount = BUFSIZE + rc = TREXIO_SUCCESS + do while (icount == size(V)) + rc = trexio_read_ao_2e_int_eri(f, offset, icount, Vi, V) + do m=1,icount + i = Vi(1,m) + j = Vi(2,m) + k = Vi(3,m) + l = Vi(4,m) + integral = V(m) + call two_e_integrals_index(i, j, k, l, buffer_i(m) ) + buffer_values(m) = integral + write(104,'(4(I5,X),2D22.15)') i,j,k,l, integral + enddo + call insert_into_ao_integrals_map(int(icount,4),buffer_i,buffer_values) + offset = offset + icount + if (rc /= TREXIO_SUCCESS) then + exit + endif + end do + n_integrals = offset + close(104) + + call map_sort(ao_integrals_map) + call map_unique(ao_integrals_map) + + call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map) + call ezfio_set_ao_two_e_ints_io_ao_two_e_integrals('Read') + +end diff --git a/devel/trexio/install b/devel/trexio/install new file mode 100755 index 0000000..edc5e26 --- /dev/null +++ b/devel/trexio/install @@ -0,0 +1,23 @@ +#!/bin/bash + +# Check if the QP_ROOT environment variable is set. +if [[ -z ${QP_ROOT} ]] +then + print "The QP_ROOT environment variable is not set." + print "Please reload the quantum_package.rc file." + exit -1 +fi + +pkg-config --libs trexio > LIB + +scripts_list="qp_import_trexio.py" + +# Destroy ONLY the symbolic link for the scripts to be used in the +# ${QP_ROOT}/scripts/ directory. +for i in $scripts_list +do + find ${QP_ROOT}/scripts/$i -type l -delete +done + +# Create symlink in scripts +ln --symbolic ${PWD}/qp_import_trexio.py $QP_ROOT/scripts diff --git a/devel/trexio/qp_import_trexio.py b/devel/trexio/qp_import_trexio.py index 2037a8f..4f691ea 100755 --- a/devel/trexio/qp_import_trexio.py +++ b/devel/trexio/qp_import_trexio.py @@ -68,21 +68,13 @@ def write_ezfio(trexio_filename, filename): trexio_file = trexio.File(trexio_filename,mode='r',back_end=trexio.TREXIO_HDF5) basis_type = trexio.read_basis_type(trexio_file) - if basis_type.lower() != "gaussian": - raise TypeError +# if basis_type.lower() != "gaussian": +# raise TypeError ezfio.set_file(filename) + ezfio.set_trexio_trexio_file(trexio_filename) - print("Electrons\t...\t", end=' ') - - num_alpha = trexio.read_electron_up_num(trexio_file) - num_beta = trexio.read_electron_dn_num(trexio_file) - ezfio.set_electrons_elec_alpha_num(num_alpha) - ezfio.set_electrons_elec_beta_num(num_beta) - - print("OK") - print("Nuclei\t\t...\t", end=' ') @@ -106,6 +98,23 @@ def write_ezfio(trexio_filename, filename): print("OK") + print("Electrons\t...\t", end=' ') + + try: + num_beta = trexio.read_electron_dn_num(trexio_file) + except: + num_beta = sum(charge)//2 + + try: + num_alpha = trexio.read_electron_up_num(trexio_file) + except: + num_alpha = sum(charge) - num_beta + + ezfio.set_electrons_elec_alpha_num(num_alpha) + ezfio.set_electrons_elec_beta_num(num_beta) + + print("OK") + print("Basis\t\t...\t", end=' ') ezfio.set_basis_basis("Read from TREXIO") @@ -229,6 +238,7 @@ def write_ezfio(trexio_filename, filename): coef.append(coefficient[j]) expo.append(exponent[j]) + ezfio.set_ao_basis_ao_prim_num_max(prim_num_max) ezfio.set_ao_basis_ao_coef(coef) ezfio.set_ao_basis_ao_expo(expo) ezfio.set_ao_basis_ao_basis("Read from TREXIO") @@ -245,10 +255,14 @@ def write_ezfio(trexio_filename, filename): labels = { "Canonical" : "Canonical", "RHF" : "Canonical", + "BOYS" : "Localized", "ROHF" : "Canonical", "UHF" : "Canonical", "Natural": "Natural" } - label = labels[trexio.read_mo_type(trexio_file)] + try: + label = labels[trexio.read_mo_type(trexio_file)] + except: + label = "None" ezfio.set_mo_basis_mo_label(label) try: @@ -261,17 +275,21 @@ def write_ezfio(trexio_filename, filename): except trexio.Error: pass - MoMatrix = trexio.read_mo_coefficient(trexio_file) - mo_num = trexio.read_mo_num(trexio_file) + try: + mo_num = trexio.read_mo_num(trexio_file) + ezfio.set_mo_basis_mo_num(mo_num) - ezfio.set_mo_basis_mo_num(mo_num) - ezfio.set_mo_basis_mo_coef(MoMatrix) - mo_occ = [ 0. for i in range(mo_num) ] - for i in range(num_alpha): - mo_occ[i] += 1. - for i in range(num_beta): - mo_occ[i] += 1. - ezfio.set_mo_basis_mo_occ(mo_occ) + MoMatrix = trexio.read_mo_coefficient(trexio_file) + ezfio.set_mo_basis_mo_coef(MoMatrix) + + mo_occ = [ 0. for i in range(mo_num) ] + for i in range(num_alpha): + mo_occ[i] += 1. + for i in range(num_beta): + mo_occ[i] += 1. + ezfio.set_mo_basis_mo_occ(mo_occ) + except: + pass print("OK") @@ -369,7 +387,8 @@ def get_full_path(file_path): if __name__ == '__main__': ARGUMENTS = docopt(__doc__) - trexio_filename = get_full_path(ARGUMENTS['FILE']) + FILE = get_full_path(ARGUMENTS['FILE']) + trexio_filename = FILE if ARGUMENTS["--output"]: EZFIO_FILE = get_full_path(ARGUMENTS["--output"]) diff --git a/devel/trexio/trexio_f.f90 b/devel/trexio/trexio_f.f90 deleted file mode 100644 index e8b1e79..0000000 --- a/devel/trexio/trexio_f.f90 +++ /dev/null @@ -1,3726 +0,0 @@ -module trexio - - use, intrinsic :: iso_c_binding - implicit none - - integer, parameter :: trexio_exit_code = 4 - integer, parameter :: trexio_backend = 4 - - character(kind=c_char), parameter :: TREXIO_DELIM = c_new_line - -integer(trexio_exit_code), parameter :: TREXIO_FAILURE = -1 -integer(trexio_exit_code), parameter :: TREXIO_SUCCESS = 0 -integer(trexio_exit_code), parameter :: TREXIO_INVALID_ARG_1 = 1 -integer(trexio_exit_code), parameter :: TREXIO_INVALID_ARG_2 = 2 -integer(trexio_exit_code), parameter :: TREXIO_INVALID_ARG_3 = 3 -integer(trexio_exit_code), parameter :: TREXIO_INVALID_ARG_4 = 4 -integer(trexio_exit_code), parameter :: TREXIO_INVALID_ARG_5 = 5 -integer(trexio_exit_code), parameter :: TREXIO_END = 6 -integer(trexio_exit_code), parameter :: TREXIO_READONLY = 7 -integer(trexio_exit_code), parameter :: TREXIO_ERRNO = 8 -integer(trexio_exit_code), parameter :: TREXIO_INVALID_ID = 9 -integer(trexio_exit_code), parameter :: TREXIO_ALLOCATION_FAILED = 10 -integer(trexio_exit_code), parameter :: TREXIO_HAS_NOT = 11 -integer(trexio_exit_code), parameter :: TREXIO_INVALID_NUM = 12 -integer(trexio_exit_code), parameter :: TREXIO_ATTR_ALREADY_EXISTS = 13 -integer(trexio_exit_code), parameter :: TREXIO_DSET_ALREADY_EXISTS = 14 -integer(trexio_exit_code), parameter :: TREXIO_OPEN_ERROR = 15 -integer(trexio_exit_code), parameter :: TREXIO_LOCK_ERROR = 16 -integer(trexio_exit_code), parameter :: TREXIO_UNLOCK_ERROR = 17 -integer(trexio_exit_code), parameter :: TREXIO_FILE_ERROR = 18 -integer(trexio_exit_code), parameter :: TREXIO_GROUP_READ_ERROR = 19 -integer(trexio_exit_code), parameter :: TREXIO_GROUP_WRITE_ERROR = 20 -integer(trexio_exit_code), parameter :: TREXIO_ELEM_READ_ERROR = 21 -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 -integer(trexio_exit_code), parameter :: TREXIO_INT_SIZE_OVERFLOW = 31 - -interface - subroutine trexio_string_of_error (error, string) bind(C, name='trexio_string_of_error_f') - use, intrinsic :: iso_c_binding - import - integer (trexio_exit_code), intent(in), value :: error - character, intent(out) :: string(128) - end subroutine trexio_string_of_error -end interface - -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 - import - character(kind=c_char), dimension(*) :: filename - character, intent(in), value :: mode - integer(trexio_backend), intent(in), value :: backend - integer(trexio_exit_code), intent(out) :: rc_open - end function trexio_open_c -end interface - -interface - integer function trexio_set_one_based(trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_set_one_based -end interface - -interface - integer function trexio_close (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_close -end interface - -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 - integer function trexio_has_metadata_code_num (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_metadata_code_num -end interface - -interface - integer function trexio_has_metadata_author_num (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_metadata_author_num -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_nucleus_num (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_nucleus_num -end interface - -interface - integer function trexio_has_nucleus_repulsion (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_nucleus_repulsion -end interface - -interface - 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_num -end interface - -interface - integer function trexio_has_basis_prim_num (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - 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 - 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 - integer(8), intent(in), value :: trex_file - end function trexio_has_ao_num -end interface - -interface - integer function trexio_has_mo_num (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_mo_num -end interface - -interface - integer function trexio_has_metadata_package_version (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_metadata_package_version -end interface - -interface - integer function trexio_has_metadata_description (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_metadata_description -end interface - -interface - integer function trexio_has_nucleus_point_group (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_nucleus_point_group -end interface - -interface - integer function trexio_has_basis_type (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_basis_type -end interface - -interface - integer function trexio_has_mo_type (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_mo_type -end interface - -interface - integer function trexio_has_nucleus_charge (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_nucleus_charge -end interface - -interface - integer function trexio_has_nucleus_coord (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_nucleus_coord -end interface - -interface - 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_max_ang_mom_plus_1 -end interface - -interface - integer function trexio_has_ecp_z_core (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_ecp_z_core -end interface - -interface - 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_ang_mom -end interface - -interface - 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_nucleus_index -end interface - -interface - 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_exponent -end interface - -interface - 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_coefficient -end interface - -interface - 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_power -end interface - -interface - integer function trexio_has_basis_nucleus_index (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_basis_nucleus_index -end interface - -interface - integer function trexio_has_basis_shell_ang_mom (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_basis_shell_ang_mom -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_index (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_basis_shell_index -end interface - -interface - integer function trexio_has_basis_exponent (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_basis_exponent -end interface - -interface - integer function trexio_has_basis_coefficient (trex_file) bind(C) - use, intrinsic :: iso_c_binding - 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 - integer(8), intent(in), value :: trex_file - end function trexio_has_ao_shell -end interface - -interface - integer function trexio_has_ao_normalization (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_ao_normalization -end interface - -interface - integer function trexio_has_ao_1e_int_overlap (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_ao_1e_int_overlap -end interface - -interface - integer function trexio_has_ao_1e_int_kinetic (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_ao_1e_int_kinetic -end interface - -interface - integer function trexio_has_ao_1e_int_potential_n_e (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_ao_1e_int_potential_n_e -end interface - -interface - integer function trexio_has_ao_1e_int_ecp_local (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_ao_1e_int_ecp_local -end interface - -interface - integer function trexio_has_ao_1e_int_ecp_non_local (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_ao_1e_int_ecp_non_local -end interface - -interface - integer function trexio_has_ao_1e_int_core_hamiltonian (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_ao_1e_int_core_hamiltonian -end interface - -interface - integer function trexio_has_mo_coefficient (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_mo_coefficient -end interface - -interface - integer function trexio_has_mo_occupation (trex_file) bind(C) - use, intrinsic :: iso_c_binding - 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 - integer(8), intent(in), value :: trex_file - end function trexio_has_mo_1e_int_kinetic -end interface - -interface - integer function trexio_has_mo_1e_int_potential_n_e (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_mo_1e_int_potential_n_e -end interface - -interface - integer function trexio_has_mo_1e_int_ecp_local (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_mo_1e_int_ecp_local -end interface - -interface - integer function trexio_has_mo_1e_int_ecp_non_local (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_mo_1e_int_ecp_non_local -end interface - -interface - integer function trexio_has_mo_1e_int_core_hamiltonian (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_mo_1e_int_core_hamiltonian -end interface - -interface - integer function trexio_has_rdm_1e (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_rdm_1e -end interface - -interface - integer function trexio_has_rdm_1e_up (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_rdm_1e_up -end interface - -interface - integer function trexio_has_rdm_1e_dn (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_rdm_1e_dn -end interface - -interface - integer function trexio_has_ao_2e_int_eri (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_ao_2e_int_eri -end interface - -interface - integer function trexio_has_ao_2e_int_eri_lr (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_2e_int_eri (trex_file) bind(C) - use, intrinsic :: iso_c_binding - 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_rdm_2e (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_rdm_2e -end interface - -interface - integer function trexio_has_rdm_2e_upup (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_rdm_2e_upup -end interface - -interface - integer function trexio_has_rdm_2e_dndn (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_rdm_2e_dndn -end interface - -interface - integer function trexio_has_rdm_2e_updn (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_rdm_2e_updn -end interface - -interface - integer function trexio_has_metadata_code (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_metadata_code -end interface - -interface - integer function trexio_has_metadata_author (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_metadata_author -end interface - -interface - integer function trexio_has_nucleus_label (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_nucleus_label -end interface - -interface - integer function trexio_has_mo_class (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_mo_class -end interface - -interface - integer function trexio_has_mo_symmetry (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_mo_symmetry -end interface - -interface - integer function trexio_read_metadata_code_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_metadata_code_num_32 -end interface - -interface - integer function trexio_read_metadata_author_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_metadata_author_num_32 -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_nucleus_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_nucleus_num_32 -end interface - -interface - integer function trexio_read_nucleus_repulsion_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(out) :: num - end function trexio_read_nucleus_repulsion_32 -end interface - -interface - 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_num_32 -end interface - -interface - integer function trexio_read_basis_prim_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_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 - 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 - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: num - end function trexio_read_ao_num_32 -end interface - -interface - integer function trexio_read_mo_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_mo_num_32 -end interface - -interface - integer function trexio_read_metadata_code_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_metadata_code_num_64 -end interface - -interface - integer function trexio_read_metadata_author_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_metadata_author_num_64 -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_nucleus_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_nucleus_num_64 -end interface - -interface - integer function trexio_read_nucleus_repulsion_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: num - end function trexio_read_nucleus_repulsion_64 -end interface - -interface - 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_num_64 -end interface - -interface - integer function trexio_read_basis_prim_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_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 - 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 - integer(8), intent(in), value :: trex_file - integer(8), intent(out) :: num - end function trexio_read_ao_num_64 -end interface - -interface - integer function trexio_read_mo_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_mo_num_64 -end interface - -interface - integer function trexio_read_metadata_code_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_metadata_code_num -end interface - -interface - integer function trexio_read_metadata_author_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_metadata_author_num -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_nucleus_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_nucleus_num -end interface - -interface - integer function trexio_read_nucleus_repulsion (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: num - end function trexio_read_nucleus_repulsion -end interface - -interface - 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_num -end interface - -interface - integer function trexio_read_basis_prim_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_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 - 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 - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: num - end function trexio_read_ao_num -end interface - -interface - integer function trexio_read_mo_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_mo_num -end interface - -interface - integer function trexio_read_metadata_package_version_c (trex_file, str, max_str_len) & - bind(C, name="trexio_read_metadata_package_version") - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - character, intent(out) :: str(*) - integer(4), intent(in), value :: max_str_len - end function trexio_read_metadata_package_version_c -end interface - -interface - integer function trexio_read_metadata_description_c (trex_file, str, max_str_len) & - bind(C, name="trexio_read_metadata_description") - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - character, intent(out) :: str(*) - integer(4), intent(in), value :: max_str_len - end function trexio_read_metadata_description_c -end interface - -interface - integer function trexio_read_nucleus_point_group_c (trex_file, str, max_str_len) & - bind(C, name="trexio_read_nucleus_point_group") - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - character, intent(out) :: str(*) - integer(4), intent(in), value :: max_str_len - end function trexio_read_nucleus_point_group_c -end interface - -interface - integer function trexio_read_basis_type_c (trex_file, str, max_str_len) & - bind(C, name="trexio_read_basis_type") - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - character, intent(out) :: str(*) - integer(4), intent(in), value :: max_str_len - end function trexio_read_basis_type_c -end interface - -interface - integer function trexio_read_mo_type_c (trex_file, str, max_str_len) & - bind(C, name="trexio_read_mo_type") - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - character, intent(out) :: str(*) - integer(4), intent(in), value :: max_str_len - end function trexio_read_mo_type_c -end interface - -interface - integer function trexio_read_nucleus_charge_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_nucleus_charge_32 -end interface - -interface - integer function trexio_read_nucleus_coord_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_nucleus_coord_32 -end interface - -interface - 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_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 - integer(4), intent(out) :: dset(*) - end function trexio_read_ecp_z_core_32 -end interface - -interface - 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_ang_mom_32 -end interface - -interface - 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_nucleus_index_32 -end interface - -interface - 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_exponent_32 -end interface - -interface - 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_coefficient_32 -end interface - -interface - 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_power_32 -end interface - -interface - integer function trexio_read_basis_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_basis_nucleus_index_32 -end interface - -interface - integer function trexio_read_basis_shell_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_basis_shell_ang_mom_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_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_index_32 -end interface - -interface - integer function trexio_read_basis_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_basis_exponent_32 -end interface - -interface - integer function trexio_read_basis_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_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 - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: dset(*) - end function trexio_read_ao_shell_32 -end interface - -interface - integer function trexio_read_ao_normalization_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_normalization_32 -end interface - -interface - integer function trexio_read_ao_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_ao_1e_int_overlap_32 -end interface - -interface - integer function trexio_read_ao_1e_int_kinetic_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_1e_int_kinetic_32 -end interface - -interface - integer function trexio_read_ao_1e_int_potential_n_e_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_1e_int_potential_n_e_32 -end interface - -interface - integer function trexio_read_ao_1e_int_ecp_local_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_1e_int_ecp_local_32 -end interface - -interface - integer function trexio_read_ao_1e_int_ecp_non_local_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_1e_int_ecp_non_local_32 -end interface - -interface - integer function trexio_read_ao_1e_int_core_hamiltonian_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_1e_int_core_hamiltonian_32 -end interface - -interface - integer function trexio_read_mo_coefficient_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(out) :: dset(*) - end function trexio_read_mo_coefficient_32 -end interface - -interface - integer function trexio_read_mo_occupation_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_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 - integer(8), intent(in), value :: trex_file - real(4), intent(out) :: dset(*) - end function trexio_read_mo_1e_int_kinetic_32 -end interface - -interface - integer function trexio_read_mo_1e_int_potential_n_e_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_potential_n_e_32 -end interface - -interface - integer function trexio_read_mo_1e_int_ecp_local_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_ecp_local_32 -end interface - -interface - integer function trexio_read_mo_1e_int_ecp_non_local_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_ecp_non_local_32 -end interface - -interface - integer function trexio_read_mo_1e_int_core_hamiltonian_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_core_hamiltonian_32 -end interface - -interface - integer function trexio_read_rdm_1e_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_rdm_1e_32 -end interface - -interface - integer function trexio_read_rdm_1e_up_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_rdm_1e_up_32 -end interface - -interface - integer function trexio_read_rdm_1e_dn_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_rdm_1e_dn_32 -end interface - -interface - integer function trexio_read_nucleus_charge_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_nucleus_charge_64 -end interface - -interface - integer function trexio_read_nucleus_coord_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_nucleus_coord_64 -end interface - -interface - 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_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 - integer(8), intent(out) :: dset(*) - end function trexio_read_ecp_z_core_64 -end interface - -interface - 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_ang_mom_64 -end interface - -interface - 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_nucleus_index_64 -end interface - -interface - 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_exponent_64 -end interface - -interface - 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_coefficient_64 -end interface - -interface - 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_power_64 -end interface - -interface - integer function trexio_read_basis_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_basis_nucleus_index_64 -end interface - -interface - integer function trexio_read_basis_shell_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_basis_shell_ang_mom_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_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_index_64 -end interface - -interface - integer function trexio_read_basis_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_basis_exponent_64 -end interface - -interface - integer function trexio_read_basis_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_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 - integer(8), intent(in), value :: trex_file - integer(8), intent(out) :: dset(*) - end function trexio_read_ao_shell_64 -end interface - -interface - integer function trexio_read_ao_normalization_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_normalization_64 -end interface - -interface - integer function trexio_read_ao_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_ao_1e_int_overlap_64 -end interface - -interface - integer function trexio_read_ao_1e_int_kinetic_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_1e_int_kinetic_64 -end interface - -interface - integer function trexio_read_ao_1e_int_potential_n_e_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_1e_int_potential_n_e_64 -end interface - -interface - integer function trexio_read_ao_1e_int_ecp_local_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_1e_int_ecp_local_64 -end interface - -interface - integer function trexio_read_ao_1e_int_ecp_non_local_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_1e_int_ecp_non_local_64 -end interface - -interface - integer function trexio_read_ao_1e_int_core_hamiltonian_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_1e_int_core_hamiltonian_64 -end interface - -interface - integer function trexio_read_mo_coefficient_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_mo_coefficient_64 -end interface - -interface - integer function trexio_read_mo_occupation_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_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 - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_mo_1e_int_kinetic_64 -end interface - -interface - integer function trexio_read_mo_1e_int_potential_n_e_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_potential_n_e_64 -end interface - -interface - integer function trexio_read_mo_1e_int_ecp_local_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_ecp_local_64 -end interface - -interface - integer function trexio_read_mo_1e_int_ecp_non_local_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_ecp_non_local_64 -end interface - -interface - integer function trexio_read_mo_1e_int_core_hamiltonian_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_core_hamiltonian_64 -end interface - -interface - integer function trexio_read_rdm_1e_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_rdm_1e_64 -end interface - -interface - integer function trexio_read_rdm_1e_up_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_rdm_1e_up_64 -end interface - -interface - integer function trexio_read_rdm_1e_dn_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_rdm_1e_dn_64 -end interface - -interface - integer function trexio_read_nucleus_charge (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_nucleus_charge -end interface - -interface - integer function trexio_read_nucleus_coord (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_nucleus_coord -end interface - -interface - 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_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 - integer(4), intent(out) :: dset(*) - end function trexio_read_ecp_z_core -end interface - -interface - 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_ang_mom -end interface - -interface - 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_nucleus_index -end interface - -interface - 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_exponent -end interface - -interface - 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_coefficient -end interface - -interface - 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_power -end interface - -interface - integer function trexio_read_basis_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_basis_nucleus_index -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_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_shell_factor -end interface - -interface - 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_index -end interface - -interface - integer function trexio_read_basis_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_basis_exponent -end interface - -interface - integer function trexio_read_basis_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_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(*) - end function trexio_read_ao_shell -end interface - -interface - integer function trexio_read_ao_normalization (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_normalization -end interface - -interface - integer function trexio_read_ao_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_ao_1e_int_overlap -end interface - -interface - integer function trexio_read_ao_1e_int_kinetic (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_1e_int_kinetic -end interface - -interface - integer function trexio_read_ao_1e_int_potential_n_e (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_1e_int_potential_n_e -end interface - -interface - integer function trexio_read_ao_1e_int_ecp_local (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_1e_int_ecp_local -end interface - -interface - integer function trexio_read_ao_1e_int_ecp_non_local (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_1e_int_ecp_non_local -end interface - -interface - integer function trexio_read_ao_1e_int_core_hamiltonian (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_1e_int_core_hamiltonian -end interface - -interface - integer function trexio_read_mo_coefficient (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_mo_coefficient -end interface - -interface - integer function trexio_read_mo_occupation (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_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 - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_mo_1e_int_kinetic -end interface - -interface - integer function trexio_read_mo_1e_int_potential_n_e (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_potential_n_e -end interface - -interface - integer function trexio_read_mo_1e_int_ecp_local (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_ecp_local -end interface - -interface - integer function trexio_read_mo_1e_int_ecp_non_local (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_ecp_non_local -end interface - -interface - integer function trexio_read_mo_1e_int_core_hamiltonian (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_core_hamiltonian -end interface - -interface - integer function trexio_read_rdm_1e (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_rdm_1e -end interface - -interface - integer function trexio_read_rdm_1e_up (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_rdm_1e_up -end interface - -interface - integer function trexio_read_rdm_1e_dn (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_rdm_1e_dn -end interface - -interface - integer function trexio_read_ao_2e_int_eri (trex_file, & - offset_file, buffer_size, & - index_sparse, value_sparse) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in), value :: offset_file - integer(8), intent(inout) :: buffer_size - integer(4), intent(out) :: index_sparse(*) - double precision, intent(out) :: value_sparse(*) - end function trexio_read_ao_2e_int_eri -end interface - -interface - integer function trexio_read_ao_2e_int_eri_lr (trex_file, & - offset_file, buffer_size, & - index_sparse, value_sparse) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in), value :: offset_file - integer(8), intent(inout) :: buffer_size - integer(4), intent(out) :: index_sparse(*) - double precision, intent(out) :: value_sparse(*) - end function trexio_read_ao_2e_int_eri_lr -end interface - -interface - integer function trexio_read_mo_2e_int_eri (trex_file, & - offset_file, buffer_size, & - index_sparse, value_sparse) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in), value :: offset_file - integer(8), intent(inout) :: buffer_size - integer(4), intent(out) :: index_sparse(*) - double precision, intent(out) :: value_sparse(*) - end function trexio_read_mo_2e_int_eri -end interface - -interface - integer function trexio_read_mo_2e_int_eri_lr (trex_file, & - offset_file, buffer_size, & - index_sparse, value_sparse) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in), value :: offset_file - integer(8), intent(inout) :: buffer_size - integer(4), intent(out) :: index_sparse(*) - double precision, intent(out) :: value_sparse(*) - end function trexio_read_mo_2e_int_eri_lr -end interface - -interface - integer function trexio_read_rdm_2e (trex_file, & - offset_file, buffer_size, & - index_sparse, value_sparse) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in), value :: offset_file - integer(8), intent(inout) :: buffer_size - integer(4), intent(out) :: index_sparse(*) - double precision, intent(out) :: value_sparse(*) - end function trexio_read_rdm_2e -end interface - -interface - integer function trexio_read_rdm_2e_upup (trex_file, & - offset_file, buffer_size, & - index_sparse, value_sparse) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in), value :: offset_file - integer(8), intent(inout) :: buffer_size - integer(4), intent(out) :: index_sparse(*) - double precision, intent(out) :: value_sparse(*) - end function trexio_read_rdm_2e_upup -end interface - -interface - integer function trexio_read_rdm_2e_dndn (trex_file, & - offset_file, buffer_size, & - index_sparse, value_sparse) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in), value :: offset_file - integer(8), intent(inout) :: buffer_size - integer(4), intent(out) :: index_sparse(*) - double precision, intent(out) :: value_sparse(*) - end function trexio_read_rdm_2e_dndn -end interface - -interface - integer function trexio_read_rdm_2e_updn (trex_file, & - offset_file, buffer_size, & - index_sparse, value_sparse) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in), value :: offset_file - integer(8), intent(inout) :: buffer_size - integer(4), intent(out) :: index_sparse(*) - double precision, intent(out) :: value_sparse(*) - end function trexio_read_rdm_2e_updn -end interface - -interface - integer function trexio_read_ao_2e_int_eri_size (trex_file, & - size_max) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(out) :: size_max - end function trexio_read_ao_2e_int_eri_size -end interface - -interface - integer function trexio_read_ao_2e_int_eri_lr_size (trex_file, & - size_max) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(out) :: size_max - end function trexio_read_ao_2e_int_eri_lr_size -end interface - -interface - integer function trexio_read_mo_2e_int_eri_size (trex_file, & - size_max) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(out) :: size_max - end function trexio_read_mo_2e_int_eri_size -end interface - -interface - integer function trexio_read_mo_2e_int_eri_lr_size (trex_file, & - size_max) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(out) :: size_max - end function trexio_read_mo_2e_int_eri_lr_size -end interface - -interface - integer function trexio_read_rdm_2e_size (trex_file, & - size_max) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(out) :: size_max - end function trexio_read_rdm_2e_size -end interface - -interface - integer function trexio_read_rdm_2e_upup_size (trex_file, & - size_max) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(out) :: size_max - end function trexio_read_rdm_2e_upup_size -end interface - -interface - integer function trexio_read_rdm_2e_dndn_size (trex_file, & - size_max) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(out) :: size_max - end function trexio_read_rdm_2e_dndn_size -end interface - -interface - integer function trexio_read_rdm_2e_updn_size (trex_file, & - size_max) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(out) :: size_max - end function trexio_read_rdm_2e_updn_size -end interface - -interface - integer function trexio_read_metadata_code_low (trex_file, dset, max_str_len) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - character, intent(out) :: dset(*) - integer(4), intent(in), value :: max_str_len - end function trexio_read_metadata_code_low -end interface - -interface - integer function trexio_read_metadata_author_low (trex_file, dset, max_str_len) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - character, intent(out) :: dset(*) - integer(4), intent(in), value :: max_str_len - end function trexio_read_metadata_author_low -end interface - -interface - integer function trexio_read_nucleus_label_low (trex_file, dset, max_str_len) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - character, intent(out) :: dset(*) - integer(4), intent(in), value :: max_str_len - end function trexio_read_nucleus_label_low -end interface - -interface - integer function trexio_read_mo_class_low (trex_file, dset, max_str_len) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - character, intent(out) :: dset(*) - integer(4), intent(in), value :: max_str_len - end function trexio_read_mo_class_low -end interface - -interface - integer function trexio_read_mo_symmetry_low (trex_file, dset, max_str_len) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - character, intent(out) :: dset(*) - integer(4), intent(in), value :: max_str_len - end function trexio_read_mo_symmetry_low -end interface - -interface - integer function trexio_write_metadata_code_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_metadata_code_num_32 -end interface - -interface - integer function trexio_write_metadata_author_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_metadata_author_num_32 -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_nucleus_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_nucleus_num_32 -end interface - -interface - integer function trexio_write_nucleus_repulsion_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(in), value :: num - end function trexio_write_nucleus_repulsion_32 -end interface - -interface - 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_num_32 -end interface - -interface - integer function trexio_write_basis_prim_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_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 - 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 - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: num - end function trexio_write_ao_num_32 -end interface - -interface - integer function trexio_write_mo_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_mo_num_32 -end interface - -interface - integer function trexio_write_metadata_code_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_metadata_code_num_64 -end interface - -interface - integer function trexio_write_metadata_author_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_metadata_author_num_64 -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_nucleus_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_nucleus_num_64 -end interface - -interface - integer function trexio_write_nucleus_repulsion_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in), value :: num - end function trexio_write_nucleus_repulsion_64 -end interface - -interface - 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_num_64 -end interface - -interface - integer function trexio_write_basis_prim_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_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 - 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 - integer(8), intent(in), value :: trex_file - integer(8), intent(in), value :: num - end function trexio_write_ao_num_64 -end interface - -interface - integer function trexio_write_mo_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_mo_num_64 -end interface - -interface - integer function trexio_write_metadata_code_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_metadata_code_num -end interface - -interface - integer function trexio_write_metadata_author_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_metadata_author_num -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_nucleus_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_nucleus_num -end interface - -interface - integer function trexio_write_nucleus_repulsion (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in), value :: num - end function trexio_write_nucleus_repulsion -end interface - -interface - 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_num -end interface - -interface - integer function trexio_write_basis_prim_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_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 - 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 - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: num - end function trexio_write_ao_num -end interface - -interface - integer function trexio_write_mo_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_mo_num -end interface - -interface - integer function trexio_write_metadata_package_version_c (trex_file, str, max_str_len) & - bind(C, name="trexio_write_metadata_package_version") - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - character, intent(in) :: str(*) - integer(4), intent(in), value :: max_str_len - end function trexio_write_metadata_package_version_c -end interface - -interface - integer function trexio_write_metadata_description_c (trex_file, str, max_str_len) & - bind(C, name="trexio_write_metadata_description") - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - character, intent(in) :: str(*) - integer(4), intent(in), value :: max_str_len - end function trexio_write_metadata_description_c -end interface - -interface - integer function trexio_write_nucleus_point_group_c (trex_file, str, max_str_len) & - bind(C, name="trexio_write_nucleus_point_group") - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - character, intent(in) :: str(*) - integer(4), intent(in), value :: max_str_len - end function trexio_write_nucleus_point_group_c -end interface - -interface - integer function trexio_write_basis_type_c (trex_file, str, max_str_len) & - bind(C, name="trexio_write_basis_type") - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - character, intent(in) :: str(*) - integer(4), intent(in), value :: max_str_len - end function trexio_write_basis_type_c -end interface - -interface - integer function trexio_write_mo_type_c (trex_file, str, max_str_len) & - bind(C, name="trexio_write_mo_type") - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - character, intent(in) :: str(*) - integer(4), intent(in), value :: max_str_len - end function trexio_write_mo_type_c -end interface - -interface - integer function trexio_write_nucleus_charge_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_nucleus_charge_32 -end interface - -interface - integer function trexio_write_nucleus_coord_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_nucleus_coord_32 -end interface - -interface - 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_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 - integer(4), intent(in) :: dset(*) - end function trexio_write_ecp_z_core_32 -end interface - -interface - 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_ang_mom_32 -end interface - -interface - 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_nucleus_index_32 -end interface - -interface - 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_exponent_32 -end interface - -interface - 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_coefficient_32 -end interface - -interface - 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_power_32 -end interface - -interface - integer function trexio_write_basis_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_basis_nucleus_index_32 -end interface - -interface - integer function trexio_write_basis_shell_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_basis_shell_ang_mom_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_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_index_32 -end interface - -interface - integer function trexio_write_basis_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_basis_exponent_32 -end interface - -interface - integer function trexio_write_basis_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_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 - integer(8), intent(in), value :: trex_file - integer(4), intent(in) :: dset(*) - end function trexio_write_ao_shell_32 -end interface - -interface - integer function trexio_write_ao_normalization_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_normalization_32 -end interface - -interface - integer function trexio_write_ao_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_ao_1e_int_overlap_32 -end interface - -interface - integer function trexio_write_ao_1e_int_kinetic_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_1e_int_kinetic_32 -end interface - -interface - integer function trexio_write_ao_1e_int_potential_n_e_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_1e_int_potential_n_e_32 -end interface - -interface - integer function trexio_write_ao_1e_int_ecp_local_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_1e_int_ecp_local_32 -end interface - -interface - integer function trexio_write_ao_1e_int_ecp_non_local_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_1e_int_ecp_non_local_32 -end interface - -interface - integer function trexio_write_ao_1e_int_core_hamiltonian_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_1e_int_core_hamiltonian_32 -end interface - -interface - integer function trexio_write_mo_coefficient_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(in) :: dset(*) - end function trexio_write_mo_coefficient_32 -end interface - -interface - integer function trexio_write_mo_occupation_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_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 - integer(8), intent(in), value :: trex_file - real(4), intent(in) :: dset(*) - end function trexio_write_mo_1e_int_kinetic_32 -end interface - -interface - integer function trexio_write_mo_1e_int_potential_n_e_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_potential_n_e_32 -end interface - -interface - integer function trexio_write_mo_1e_int_ecp_local_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_ecp_local_32 -end interface - -interface - integer function trexio_write_mo_1e_int_ecp_non_local_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_ecp_non_local_32 -end interface - -interface - integer function trexio_write_mo_1e_int_core_hamiltonian_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_core_hamiltonian_32 -end interface - -interface - integer function trexio_write_rdm_1e_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_rdm_1e_32 -end interface - -interface - integer function trexio_write_rdm_1e_up_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_rdm_1e_up_32 -end interface - -interface - integer function trexio_write_rdm_1e_dn_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_rdm_1e_dn_32 -end interface - -interface - integer function trexio_write_nucleus_charge_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_nucleus_charge_64 -end interface - -interface - integer function trexio_write_nucleus_coord_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_nucleus_coord_64 -end interface - -interface - 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_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 - integer(8), intent(in) :: dset(*) - end function trexio_write_ecp_z_core_64 -end interface - -interface - 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_ang_mom_64 -end interface - -interface - 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_nucleus_index_64 -end interface - -interface - 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_exponent_64 -end interface - -interface - 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_coefficient_64 -end interface - -interface - 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_power_64 -end interface - -interface - integer function trexio_write_basis_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_basis_nucleus_index_64 -end interface - -interface - integer function trexio_write_basis_shell_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_basis_shell_ang_mom_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_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_index_64 -end interface - -interface - integer function trexio_write_basis_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_basis_exponent_64 -end interface - -interface - integer function trexio_write_basis_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_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 - integer(8), intent(in), value :: trex_file - integer(8), intent(in) :: dset(*) - end function trexio_write_ao_shell_64 -end interface - -interface - integer function trexio_write_ao_normalization_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_normalization_64 -end interface - -interface - integer function trexio_write_ao_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_ao_1e_int_overlap_64 -end interface - -interface - integer function trexio_write_ao_1e_int_kinetic_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_1e_int_kinetic_64 -end interface - -interface - integer function trexio_write_ao_1e_int_potential_n_e_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_1e_int_potential_n_e_64 -end interface - -interface - integer function trexio_write_ao_1e_int_ecp_local_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_1e_int_ecp_local_64 -end interface - -interface - integer function trexio_write_ao_1e_int_ecp_non_local_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_1e_int_ecp_non_local_64 -end interface - -interface - integer function trexio_write_ao_1e_int_core_hamiltonian_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_1e_int_core_hamiltonian_64 -end interface - -interface - integer function trexio_write_mo_coefficient_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_mo_coefficient_64 -end interface - -interface - integer function trexio_write_mo_occupation_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_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 - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_mo_1e_int_kinetic_64 -end interface - -interface - integer function trexio_write_mo_1e_int_potential_n_e_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_potential_n_e_64 -end interface - -interface - integer function trexio_write_mo_1e_int_ecp_local_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_ecp_local_64 -end interface - -interface - integer function trexio_write_mo_1e_int_ecp_non_local_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_ecp_non_local_64 -end interface - -interface - integer function trexio_write_mo_1e_int_core_hamiltonian_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_core_hamiltonian_64 -end interface - -interface - integer function trexio_write_rdm_1e_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_rdm_1e_64 -end interface - -interface - integer function trexio_write_rdm_1e_up_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_rdm_1e_up_64 -end interface - -interface - integer function trexio_write_rdm_1e_dn_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_rdm_1e_dn_64 -end interface - -interface - integer function trexio_write_nucleus_charge (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_nucleus_charge -end interface - -interface - integer function trexio_write_nucleus_coord (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_nucleus_coord -end interface - -interface - 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_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 - integer(4), intent(in) :: dset(*) - end function trexio_write_ecp_z_core -end interface - -interface - 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_ang_mom -end interface - -interface - 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_nucleus_index -end interface - -interface - 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_exponent -end interface - -interface - 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_coefficient -end interface - -interface - 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_power -end interface - -interface - integer function trexio_write_basis_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_basis_nucleus_index -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_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_shell_factor -end interface - -interface - 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_index -end interface - -interface - integer function trexio_write_basis_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_basis_exponent -end interface - -interface - integer function trexio_write_basis_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_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(*) - end function trexio_write_ao_shell -end interface - -interface - integer function trexio_write_ao_normalization (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_normalization -end interface - -interface - integer function trexio_write_ao_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_ao_1e_int_overlap -end interface - -interface - integer function trexio_write_ao_1e_int_kinetic (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_1e_int_kinetic -end interface - -interface - integer function trexio_write_ao_1e_int_potential_n_e (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_1e_int_potential_n_e -end interface - -interface - integer function trexio_write_ao_1e_int_ecp_local (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_1e_int_ecp_local -end interface - -interface - integer function trexio_write_ao_1e_int_ecp_non_local (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_1e_int_ecp_non_local -end interface - -interface - integer function trexio_write_ao_1e_int_core_hamiltonian (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_1e_int_core_hamiltonian -end interface - -interface - integer function trexio_write_mo_coefficient (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_mo_coefficient -end interface - -interface - integer function trexio_write_mo_occupation (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_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 - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_mo_1e_int_kinetic -end interface - -interface - integer function trexio_write_mo_1e_int_potential_n_e (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_potential_n_e -end interface - -interface - integer function trexio_write_mo_1e_int_ecp_local (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_ecp_local -end interface - -interface - integer function trexio_write_mo_1e_int_ecp_non_local (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_ecp_non_local -end interface - -interface - integer function trexio_write_mo_1e_int_core_hamiltonian (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_core_hamiltonian -end interface - -interface - integer function trexio_write_rdm_1e (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_rdm_1e -end interface - -interface - integer function trexio_write_rdm_1e_up (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_rdm_1e_up -end interface - -interface - integer function trexio_write_rdm_1e_dn (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_rdm_1e_dn -end interface - -interface - integer function trexio_write_ao_2e_int_eri (trex_file, & - offset_file, buffer_size, & - index_sparse, value_sparse) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in), value :: offset_file - integer(8), intent(in), value :: buffer_size - integer(4), intent(in) :: index_sparse(*) - double precision, intent(in) :: value_sparse(*) - end function trexio_write_ao_2e_int_eri -end interface - -interface - integer function trexio_write_ao_2e_int_eri_lr (trex_file, & - offset_file, buffer_size, & - index_sparse, value_sparse) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in), value :: offset_file - integer(8), intent(in), value :: buffer_size - integer(4), intent(in) :: index_sparse(*) - double precision, intent(in) :: value_sparse(*) - end function trexio_write_ao_2e_int_eri_lr -end interface - -interface - integer function trexio_write_mo_2e_int_eri (trex_file, & - offset_file, buffer_size, & - index_sparse, value_sparse) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in), value :: offset_file - integer(8), intent(in), value :: buffer_size - integer(4), intent(in) :: index_sparse(*) - double precision, intent(in) :: value_sparse(*) - end function trexio_write_mo_2e_int_eri -end interface - -interface - integer function trexio_write_mo_2e_int_eri_lr (trex_file, & - offset_file, buffer_size, & - index_sparse, value_sparse) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in), value :: offset_file - integer(8), intent(in), value :: buffer_size - integer(4), intent(in) :: index_sparse(*) - double precision, intent(in) :: value_sparse(*) - end function trexio_write_mo_2e_int_eri_lr -end interface - -interface - integer function trexio_write_rdm_2e (trex_file, & - offset_file, buffer_size, & - index_sparse, value_sparse) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in), value :: offset_file - integer(8), intent(in), value :: buffer_size - integer(4), intent(in) :: index_sparse(*) - double precision, intent(in) :: value_sparse(*) - end function trexio_write_rdm_2e -end interface - -interface - integer function trexio_write_rdm_2e_upup (trex_file, & - offset_file, buffer_size, & - index_sparse, value_sparse) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in), value :: offset_file - integer(8), intent(in), value :: buffer_size - integer(4), intent(in) :: index_sparse(*) - double precision, intent(in) :: value_sparse(*) - end function trexio_write_rdm_2e_upup -end interface - -interface - integer function trexio_write_rdm_2e_dndn (trex_file, & - offset_file, buffer_size, & - index_sparse, value_sparse) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in), value :: offset_file - integer(8), intent(in), value :: buffer_size - integer(4), intent(in) :: index_sparse(*) - double precision, intent(in) :: value_sparse(*) - end function trexio_write_rdm_2e_dndn -end interface - -interface - integer function trexio_write_rdm_2e_updn (trex_file, & - offset_file, buffer_size, & - index_sparse, value_sparse) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in), value :: offset_file - integer(8), intent(in), value :: buffer_size - integer(4), intent(in) :: index_sparse(*) - double precision, intent(in) :: value_sparse(*) - end function trexio_write_rdm_2e_updn -end interface - -interface - integer function trexio_write_metadata_code_low (trex_file, dset, max_str_len) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - character, intent(in) :: dset(*) - integer(4), intent(in), value :: max_str_len - end function trexio_write_metadata_code_low -end interface - -interface - integer function trexio_write_metadata_author_low (trex_file, dset, max_str_len) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - character, intent(in) :: dset(*) - integer(4), intent(in), value :: max_str_len - end function trexio_write_metadata_author_low -end interface - -interface - integer function trexio_write_nucleus_label_low (trex_file, dset, max_str_len) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - character, intent(in) :: dset(*) - integer(4), intent(in), value :: max_str_len - end function trexio_write_nucleus_label_low -end interface - -interface - integer function trexio_write_mo_class_low (trex_file, dset, max_str_len) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - character, intent(in) :: dset(*) - integer(4), intent(in), value :: max_str_len - end function trexio_write_mo_class_low -end interface - -interface - integer function trexio_write_mo_symmetry_low (trex_file, dset, max_str_len) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - character, intent(in) :: dset(*) - integer(4), intent(in), value :: max_str_len - end function trexio_write_mo_symmetry_low -end interface - -contains - integer(8) function trexio_open (filename, mode, backend, rc_open) - use, intrinsic :: iso_c_binding, only : c_null_char - implicit none - character(len=*), intent(in) :: filename - character, intent(in), value :: mode - integer(trexio_backend), intent(in), value :: backend - integer(trexio_exit_code), intent(out) :: rc_open - character(len=len_trim(filename)+1) :: filename_c - integer(trexio_exit_code) :: rc - - filename_c = trim(filename) // c_null_char - trexio_open = trexio_open_c(filename_c, mode, backend, rc_open) - if (trexio_open == 0_8 .or. rc_open /= TREXIO_SUCCESS) then - return - endif - rc = trexio_set_one_based(trexio_open) - if (rc /= TREXIO_SUCCESS) then - rc = trexio_close(trexio_open) - trexio_open = 0_8 - endif - end function trexio_open - -subroutine trexio_strarray2str(str_array, max_num_str, max_len_str, str_res) - use, intrinsic :: iso_c_binding, only : c_null_char - implicit none - - integer(8), intent(in), value :: max_num_str ! number of elements in strign array - integer, intent(in), value :: max_len_str ! maximum length of a string in an array - character(len=*), intent(in) :: str_array(*) - character(len=:), allocatable, intent(out) :: str_res - integer :: i - - str_res = '' - do i = 1, max_num_str - str_res = str_res // trim(str_array(i)) // TREXIO_DELIM - enddo - str_res = str_res // c_null_char - -end subroutine trexio_strarray2str - -subroutine trexio_str2strarray(str_flat, max_num_str, max_len_str, str_array) - implicit none - - integer(8), intent(in), value :: max_num_str ! number of elements in strign array - integer, intent(in), value :: max_len_str ! maximum length of a string in an array - character, intent(in) :: str_flat(*) - character(len=*), intent(inout) :: str_array(*) - - character(len=max_len_str) :: tmp_str - integer :: i, j, k, ind, offset - integer(8) :: len_flat - - len_flat = (max_len_str+1)*max_num_str + 1 - - ind=1 - offset=1 - do i=1,max_num_str - k = 1 - tmp_str='' - do j=ind,len_flat - if (str_flat(j) == TREXIO_DELIM) then - ind=j+1 - exit - endif - tmp_str(k:k) = str_flat(j) - k = k + 1 - enddo - str_array(i)=tmp_str - offset=ind - enddo - -end subroutine trexio_str2strarray - -subroutine trexio_assert(trexio_rc, check_rc, success_message) - implicit none - - integer, intent(in), value :: trexio_rc - integer, intent(in), value :: check_rc - character(len=*), intent(in), optional :: success_message - - character*(128) :: str - - if (trexio_rc == check_rc) then - if (present(success_message)) write(*,*) success_message - else - call trexio_string_of_error(trexio_rc, str) - print *, trim(str) - call exit(1) - endif - -end subroutine trexio_assert -integer function trexio_read_metadata_package_version (trex_file, str, max_str_len) - implicit none - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: max_str_len - character, intent(out) :: str(*) - - trexio_read_metadata_package_version = trexio_read_metadata_package_version_c(trex_file, str, max_str_len) - -end function trexio_read_metadata_package_version - -integer function trexio_read_metadata_description (trex_file, str, max_str_len) - implicit none - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: max_str_len - character, intent(out) :: str(*) - - trexio_read_metadata_description = trexio_read_metadata_description_c(trex_file, str, max_str_len) - -end function trexio_read_metadata_description - -integer function trexio_read_nucleus_point_group (trex_file, str, max_str_len) - implicit none - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: max_str_len - character, intent(out) :: str(*) - - trexio_read_nucleus_point_group = trexio_read_nucleus_point_group_c(trex_file, str, max_str_len) - -end function trexio_read_nucleus_point_group - -integer function trexio_read_basis_type (trex_file, str, max_str_len) - implicit none - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: max_str_len - character, intent(out) :: str(*) - - trexio_read_basis_type = trexio_read_basis_type_c(trex_file, str, max_str_len) - -end function trexio_read_basis_type - -integer function trexio_read_mo_type (trex_file, str, max_str_len) - implicit none - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: max_str_len - character, intent(out) :: str(*) - - trexio_read_mo_type = trexio_read_mo_type_c(trex_file, str, max_str_len) - -end function trexio_read_mo_type - -integer function trexio_read_metadata_code (trex_file, dset, max_str_len) - implicit none - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: max_str_len - character(len=*), intent(inout) :: dset(*) - - character, allocatable :: str_compiled(:) - integer(8) :: metadata_code_num - integer :: rc - - rc = trexio_read_metadata_code_num_64(trex_file, metadata_code_num) - if (rc /= TREXIO_SUCCESS) trexio_read_metadata_code = rc - - allocate(str_compiled(metadata_code_num*(max_str_len+1)+1)) - - rc = trexio_read_metadata_code_low(trex_file, str_compiled, max_str_len) - if (rc /= TREXIO_SUCCESS) then - deallocate(str_compiled) - trexio_read_metadata_code = rc - else - call trexio_str2strarray(str_compiled, metadata_code_num, max_str_len, dset) - deallocate(str_compiled) - trexio_read_metadata_code = TREXIO_SUCCESS - endif - -end function trexio_read_metadata_code - -integer function trexio_read_metadata_author (trex_file, dset, max_str_len) - implicit none - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: max_str_len - character(len=*), intent(inout) :: dset(*) - - character, allocatable :: str_compiled(:) - integer(8) :: metadata_author_num - integer :: rc - - rc = trexio_read_metadata_author_num_64(trex_file, metadata_author_num) - if (rc /= TREXIO_SUCCESS) trexio_read_metadata_author = rc - - allocate(str_compiled(metadata_author_num*(max_str_len+1)+1)) - - rc = trexio_read_metadata_author_low(trex_file, str_compiled, max_str_len) - if (rc /= TREXIO_SUCCESS) then - deallocate(str_compiled) - trexio_read_metadata_author = rc - else - call trexio_str2strarray(str_compiled, metadata_author_num, max_str_len, dset) - deallocate(str_compiled) - trexio_read_metadata_author = TREXIO_SUCCESS - endif - -end function trexio_read_metadata_author - -integer function trexio_read_nucleus_label (trex_file, dset, max_str_len) - implicit none - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: max_str_len - character(len=*), intent(inout) :: dset(*) - - character, allocatable :: str_compiled(:) - integer(8) :: nucleus_num - integer :: rc - - rc = trexio_read_nucleus_num_64(trex_file, nucleus_num) - if (rc /= TREXIO_SUCCESS) trexio_read_nucleus_label = rc - - allocate(str_compiled(nucleus_num*(max_str_len+1)+1)) - - rc = trexio_read_nucleus_label_low(trex_file, str_compiled, max_str_len) - if (rc /= TREXIO_SUCCESS) then - deallocate(str_compiled) - trexio_read_nucleus_label = rc - else - call trexio_str2strarray(str_compiled, nucleus_num, max_str_len, dset) - deallocate(str_compiled) - trexio_read_nucleus_label = TREXIO_SUCCESS - endif - -end function trexio_read_nucleus_label - -integer function trexio_read_mo_class (trex_file, dset, max_str_len) - implicit none - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: max_str_len - character(len=*), intent(inout) :: dset(*) - - character, allocatable :: str_compiled(:) - integer(8) :: mo_num - integer :: rc - - rc = trexio_read_mo_num_64(trex_file, mo_num) - if (rc /= TREXIO_SUCCESS) trexio_read_mo_class = rc - - allocate(str_compiled(mo_num*(max_str_len+1)+1)) - - rc = trexio_read_mo_class_low(trex_file, str_compiled, max_str_len) - if (rc /= TREXIO_SUCCESS) then - deallocate(str_compiled) - trexio_read_mo_class = rc - else - call trexio_str2strarray(str_compiled, mo_num, max_str_len, dset) - deallocate(str_compiled) - trexio_read_mo_class = TREXIO_SUCCESS - endif - -end function trexio_read_mo_class - -integer function trexio_read_mo_symmetry (trex_file, dset, max_str_len) - implicit none - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: max_str_len - character(len=*), intent(inout) :: dset(*) - - character, allocatable :: str_compiled(:) - integer(8) :: mo_num - integer :: rc - - rc = trexio_read_mo_num_64(trex_file, mo_num) - if (rc /= TREXIO_SUCCESS) trexio_read_mo_symmetry = rc - - allocate(str_compiled(mo_num*(max_str_len+1)+1)) - - rc = trexio_read_mo_symmetry_low(trex_file, str_compiled, max_str_len) - if (rc /= TREXIO_SUCCESS) then - deallocate(str_compiled) - trexio_read_mo_symmetry = rc - else - call trexio_str2strarray(str_compiled, mo_num, max_str_len, dset) - deallocate(str_compiled) - trexio_read_mo_symmetry = TREXIO_SUCCESS - endif - -end function trexio_read_mo_symmetry - -integer function trexio_write_metadata_package_version (trex_file, str, max_str_len) - use, intrinsic :: iso_c_binding, only : c_null_char - implicit none - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: max_str_len - character(len=*), intent(in) :: str - - character(len=len_trim(str)+1) :: str_c - - str_c = trim(str) // c_null_char - - trexio_write_metadata_package_version = trexio_write_metadata_package_version_c(trex_file, str_c, max_str_len) - -end function trexio_write_metadata_package_version - -integer function trexio_write_metadata_description (trex_file, str, max_str_len) - use, intrinsic :: iso_c_binding, only : c_null_char - implicit none - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: max_str_len - character(len=*), intent(in) :: str - - character(len=len_trim(str)+1) :: str_c - - str_c = trim(str) // c_null_char - - trexio_write_metadata_description = trexio_write_metadata_description_c(trex_file, str_c, max_str_len) - -end function trexio_write_metadata_description - -integer function trexio_write_nucleus_point_group (trex_file, str, max_str_len) - use, intrinsic :: iso_c_binding, only : c_null_char - implicit none - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: max_str_len - character(len=*), intent(in) :: str - - character(len=len_trim(str)+1) :: str_c - - str_c = trim(str) // c_null_char - - trexio_write_nucleus_point_group = trexio_write_nucleus_point_group_c(trex_file, str_c, max_str_len) - -end function trexio_write_nucleus_point_group - -integer function trexio_write_basis_type (trex_file, str, max_str_len) - use, intrinsic :: iso_c_binding, only : c_null_char - implicit none - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: max_str_len - character(len=*), intent(in) :: str - - character(len=len_trim(str)+1) :: str_c - - str_c = trim(str) // c_null_char - - trexio_write_basis_type = trexio_write_basis_type_c(trex_file, str_c, max_str_len) - -end function trexio_write_basis_type - -integer function trexio_write_mo_type (trex_file, str, max_str_len) - use, intrinsic :: iso_c_binding, only : c_null_char - implicit none - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: max_str_len - character(len=*), intent(in) :: str - - character(len=len_trim(str)+1) :: str_c - - str_c = trim(str) // c_null_char - - trexio_write_mo_type = trexio_write_mo_type_c(trex_file, str_c, max_str_len) - -end function trexio_write_mo_type - -integer function trexio_write_metadata_code (trex_file, dset, max_str_len) - implicit none - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: max_str_len - character(len=*), intent(in) :: dset(*) - - character(len=:), allocatable :: str_compiled - integer(8) :: metadata_code_num - integer :: rc - - rc = trexio_read_metadata_code_num_64(trex_file, metadata_code_num) - if (rc /= TREXIO_SUCCESS) then - trexio_write_metadata_code = rc - else - call trexio_strarray2str(dset, metadata_code_num, max_str_len, str_compiled) - trexio_write_metadata_code = trexio_write_metadata_code_low(trex_file, str_compiled, max_str_len) - endif - -end function trexio_write_metadata_code - -integer function trexio_write_metadata_author (trex_file, dset, max_str_len) - implicit none - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: max_str_len - character(len=*), intent(in) :: dset(*) - - character(len=:), allocatable :: str_compiled - integer(8) :: metadata_author_num - integer :: rc - - rc = trexio_read_metadata_author_num_64(trex_file, metadata_author_num) - if (rc /= TREXIO_SUCCESS) then - trexio_write_metadata_author = rc - else - call trexio_strarray2str(dset, metadata_author_num, max_str_len, str_compiled) - trexio_write_metadata_author = trexio_write_metadata_author_low(trex_file, str_compiled, max_str_len) - endif - -end function trexio_write_metadata_author - -integer function trexio_write_nucleus_label (trex_file, dset, max_str_len) - implicit none - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: max_str_len - character(len=*), intent(in) :: dset(*) - - character(len=:), allocatable :: str_compiled - integer(8) :: nucleus_num - integer :: rc - - rc = trexio_read_nucleus_num_64(trex_file, nucleus_num) - if (rc /= TREXIO_SUCCESS) then - trexio_write_nucleus_label = rc - else - call trexio_strarray2str(dset, nucleus_num, max_str_len, str_compiled) - trexio_write_nucleus_label = trexio_write_nucleus_label_low(trex_file, str_compiled, max_str_len) - endif - -end function trexio_write_nucleus_label - -integer function trexio_write_mo_class (trex_file, dset, max_str_len) - implicit none - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: max_str_len - character(len=*), intent(in) :: dset(*) - - character(len=:), allocatable :: str_compiled - integer(8) :: mo_num - integer :: rc - - rc = trexio_read_mo_num_64(trex_file, mo_num) - if (rc /= TREXIO_SUCCESS) then - trexio_write_mo_class = rc - else - call trexio_strarray2str(dset, mo_num, max_str_len, str_compiled) - trexio_write_mo_class = trexio_write_mo_class_low(trex_file, str_compiled, max_str_len) - endif - -end function trexio_write_mo_class - -integer function trexio_write_mo_symmetry (trex_file, dset, max_str_len) - implicit none - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: max_str_len - character(len=*), intent(in) :: dset(*) - - character(len=:), allocatable :: str_compiled - integer(8) :: mo_num - integer :: rc - - rc = trexio_read_mo_num_64(trex_file, mo_num) - if (rc /= TREXIO_SUCCESS) then - trexio_write_mo_symmetry = rc - else - call trexio_strarray2str(dset, mo_num, max_str_len, str_compiled) - trexio_write_mo_symmetry = trexio_write_mo_symmetry_low(trex_file, str_compiled, max_str_len) - endif - -end function trexio_write_mo_symmetry - -end module trexio diff --git a/devel/trexio/trexio_module.F90 b/devel/trexio/trexio_module.F90 new file mode 100644 index 0000000..acd0849 --- /dev/null +++ b/devel/trexio/trexio_module.F90 @@ -0,0 +1 @@ +#include "trexio_f.f90" diff --git a/devel/trexio/uninstall b/devel/trexio/uninstall new file mode 100755 index 0000000..9c9f0f1 --- /dev/null +++ b/devel/trexio/uninstall @@ -0,0 +1,20 @@ +#!/bin/bash + +# Check if the QP_ROOT environment variable is set. +if [[ -z ${QP_ROOT} ]] +then + print "The QP_ROOT environment variable is not set." + print "Please reload the quantum_package.rc file." + exit -1 +fi + +scripts_list="qp_import_trexio.py" + +# Destroy ONLY the symbolic link for the scripts to be used in the +# ${QP_ROOT}/scripts/ directory. +for i in $scripts_list +do + find ${QP_ROOT}/scripts/$i -type l -delete +done + + diff --git a/stable/champ/write_champ_csf.irp.f b/stable/champ/write_champ_csf.irp.f index eddd20a..b0299af 100644 --- a/stable/champ/write_champ_csf.irp.f +++ b/stable/champ/write_champ_csf.irp.f @@ -2,7 +2,7 @@ subroutine write_champ_csf implicit none integer, parameter :: istate=1 - character*(2048) :: format + character*(2048) :: fmt integer :: i, n_elements, j, k integer, allocatable :: list(:,:) @@ -19,24 +19,24 @@ subroutine write_champ_csf ! Determinants write(iunit, '(A, I10)') 'determinants', N_det - write(format,*) '(', N_det, '(F12.8, X))' - write(iunit, format) psi_coef(1:N_det,istate) + write(fmt,*) '(', N_det, '(F12.8, X))' + write(iunit, fmt) psi_coef(1:N_det,istate) - write(format,*) '( ', elec_alpha_num, '(I4,X), 2X, ', elec_beta_num, '(I4,X))' + write(fmt,*) '( ', elec_alpha_num, '(I4,X), 2X, ', elec_beta_num, '(I4,X))' allocate ( list(bit_kind_size,2) ) do i=1, N_det call bitstring_to_list( psi_det(1,1,i), list(1,1), n_elements, N_int) call bitstring_to_list( psi_det(1,2,i), list(1,2), n_elements, N_int) - write(iunit,format) list(1:elec_alpha_num,1), list(1:elec_beta_num,2) + write(iunit,fmt) list(1:elec_alpha_num,1), list(1:elec_beta_num,2) end do write(iunit, '(A)') 'end' ! CSF write(iunit, '(A, I10, X, I3)') 'csf', N_csf, N_states - write(format,*) '(', N_csf, '(F12.8, X))' + write(fmt,*) '(', N_csf, '(F12.8, X))' do i=1,N_states - write(iunit, format) psi_csf_coef(1:N_csf,i) + write(iunit, fmt) psi_csf_coef(1:N_csf,i) end do write(iunit, '(A)') 'end'