diff --git a/devel/trexio/export_trexio.irp.f b/devel/trexio/export_trexio.irp.f index 4595f2a..5166117 100644 --- a/devel/trexio/export_trexio.irp.f +++ b/devel/trexio/export_trexio.irp.f @@ -40,10 +40,10 @@ 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 @@ -52,19 +52,19 @@ 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 @@ -141,28 +141,28 @@ 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 @@ -174,19 +174,19 @@ 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 @@ -195,18 +195,18 @@ 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 @@ -215,7 +215,7 @@ 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) @@ -225,13 +225,13 @@ 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 @@ -251,7 +251,7 @@ 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 @@ -260,21 +260,21 @@ subroutine run print *, 'AO integrals' rc = trexio_write_ao_1e_int_overlap(f,ao_overlap) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_ao_1e_int_kinetic(f,ao_kinetic_integrals) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_ao_1e_int_potential_n_e(f,ao_integrals_n_e) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) if (do_pseudo) then rc = trexio_write_ao_1e_int_ecp(f, ao_pseudo_integrals_local + ao_pseudo_integrals_non_local) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) endif rc = trexio_write_ao_1e_int_core_hamiltonian(f,ao_one_e_integrals) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) ! Two-e AO integrals ! ------------------ @@ -308,7 +308,7 @@ 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 @@ -319,7 +319,7 @@ 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 @@ -330,13 +330,13 @@ 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) ! One-e MO integrals @@ -345,18 +345,18 @@ subroutine run print *, 'MO integrals' rc = trexio_write_mo_1e_int_kinetic(f,mo_kinetic_integrals) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_mo_1e_int_potential_n_e(f,mo_integrals_n_e) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) if (do_pseudo) then rc = trexio_write_mo_1e_int_ecp(f,mo_pseudo_integrals_local) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) endif rc = trexio_write_mo_1e_int_core_hamiltonian(f,mo_one_e_integrals) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) ! Two-e MO integrals ! ------------------ @@ -385,7 +385,7 @@ 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 @@ -396,7 +396,7 @@ subroutine run 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 @@ -406,13 +406,13 @@ 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 @@ -437,7 +437,7 @@ 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 @@ -448,29 +448,68 @@ 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_set_state (f, 0) + 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/trexio_f.f90 b/devel/trexio/trexio_f.f90 index fe1e25e..be6a2c9 100644 --- a/devel/trexio/trexio_f.f90 +++ b/devel/trexio/trexio_f.f90 @@ -37,9 +37,16 @@ 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_ARG_6 = 27 +integer(trexio_exit_code), parameter :: TREXIO_INVALID_ARG_7 = 28 +integer(trexio_exit_code), parameter :: TREXIO_INVALID_ARG_8 = 29 integer(trexio_exit_code), parameter :: TREXIO_INVALID_STR_LEN = 30 integer(trexio_exit_code), parameter :: TREXIO_INT_SIZE_OVERFLOW = 31 integer(trexio_exit_code), parameter :: TREXIO_SAFE_MODE = 32 +integer(trexio_exit_code), parameter :: TREXIO_INVALID_ELECTRON_NUM = 33 +integer(trexio_exit_code), parameter :: TREXIO_INVALID_DETERMINANT_NUM = 34 +integer(trexio_exit_code), parameter :: TREXIO_INVALID_STATE = 35 +integer(trexio_exit_code), parameter :: TREXIO_VERSION_PARSING_ISSUE = 36 interface subroutine trexio_string_of_error (error, string) bind(C, name='trexio_string_of_error_f') @@ -107,17 +114,59 @@ interface end function trexio_inquire_c end interface +interface + integer(trexio_exit_code) function trexio_set_state (trex_file, state) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: state + end function trexio_set_state +end interface + +interface + integer(trexio_exit_code) function trexio_get_state (trex_file, state) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: state + end function trexio_get_state +end interface + interface integer function trexio_info () bind(C) use, intrinsic :: iso_c_binding end function trexio_info end interface +interface + integer(trexio_exit_code) function trexio_to_orbital_list(N_int, d1, list, occupied_num) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int32_t), intent(in), value :: N_int + integer(c_int64_t), intent(in) :: d1(*) + integer(c_int32_t), intent(out) :: list(*) + integer(c_int32_t), intent(inout) :: occupied_num + end function trexio_to_orbital_list +end interface + +interface + integer(trexio_exit_code) function trexio_to_orbital_list_up_dn(N_int, d1, list_up, list_dn, occ_num_up, occ_num_dn) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int32_t), intent(in), value :: N_int + integer(c_int64_t), intent(in) :: d1(*) + integer(c_int32_t), intent(out) :: list_up(*) + integer(c_int32_t), intent(out) :: list_dn(*) + integer(c_int32_t), intent(inout) :: occ_num_up + integer(c_int32_t), intent(inout) :: occ_num_dn + end function trexio_to_orbital_list_up_dn +end interface + character(len = 12) :: TREXIO_PACKAGE_VERSION = "2.2.0" integer :: TREXIO_VERSION_MAJOR = 2 integer :: TREXIO_VERSION_MINOR = 2 integer :: TREXIO_VERSION_PATCH = 0 -character(len = 64) :: TREXIO_GIT_HASH = "eaeeee5e13f09a4738dedc295c100c32a291e9a6" +character(len = 64) :: TREXIO_GIT_HASH = "dc783bc1e03a48b3d3d020edf6ce349d533dc8d6" interface integer(trexio_exit_code) function trexio_delete_metadata (trex_file) bind(C) @@ -207,6 +256,22 @@ interface end function trexio_delete_mo_2e_int end interface +interface + integer(trexio_exit_code) function trexio_delete_determinant (trex_file) bind(C) + use, intrinsic :: iso_c_binding + import + integer(trexio_t), intent(in), value :: trex_file + end function trexio_delete_determinant +end interface + +interface + integer(trexio_exit_code) function trexio_delete_state (trex_file) bind(C) + use, intrinsic :: iso_c_binding + import + integer(trexio_t), intent(in), value :: trex_file + end function trexio_delete_state +end interface + interface integer(trexio_exit_code) function trexio_delete_rdm (trex_file) bind(C) use, intrinsic :: iso_c_binding @@ -215,6 +280,14 @@ interface end function trexio_delete_rdm end interface +interface + integer(trexio_exit_code) function trexio_delete_qmc (trex_file) bind(C) + use, intrinsic :: iso_c_binding + import + integer(trexio_t), intent(in), value :: trex_file + end function trexio_delete_qmc +end interface + interface integer(trexio_exit_code) function trexio_has_metadata_code_num (trex_file) bind(C) use, intrinsic :: iso_c_binding @@ -239,6 +312,14 @@ interface end function trexio_has_metadata_unsafe end interface +interface + integer(trexio_exit_code) function trexio_has_electron_num (trex_file) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + end function trexio_has_electron_num +end interface + interface integer(trexio_exit_code) function trexio_has_electron_up_num (trex_file) bind(C) use, intrinsic :: iso_c_binding @@ -319,6 +400,30 @@ interface end function trexio_has_mo_num end interface +interface + integer(trexio_exit_code) function trexio_has_determinant_num (trex_file) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + end function trexio_has_determinant_num +end interface + +interface + integer(trexio_exit_code) function trexio_has_state_num (trex_file) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + end function trexio_has_state_num +end interface + +interface + integer(trexio_exit_code) function trexio_has_qmc_num (trex_file) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + end function trexio_has_qmc_num +end interface + interface integer(trexio_exit_code) function trexio_has_metadata_package_version (trex_file) bind(C) use, intrinsic :: iso_c_binding @@ -623,6 +728,30 @@ interface end function trexio_has_rdm_1e_dn end interface +interface + integer(trexio_exit_code) function trexio_has_qmc_point (trex_file) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + end function trexio_has_qmc_point +end interface + +interface + integer(trexio_exit_code) function trexio_has_qmc_psi (trex_file) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + end function trexio_has_qmc_psi +end interface + +interface + integer(trexio_exit_code) function trexio_has_qmc_e_loc (trex_file) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + end function trexio_has_qmc_e_loc +end interface + interface integer(trexio_exit_code) function trexio_has_ao_2e_int_eri (trex_file) bind(C) use, intrinsic :: iso_c_binding @@ -735,6 +864,14 @@ interface end function trexio_has_mo_symmetry end interface +interface + integer(trexio_exit_code) function trexio_has_state_label (trex_file) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + end function trexio_has_state_label +end interface + interface integer(trexio_exit_code) function trexio_read_metadata_code_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding @@ -762,6 +899,15 @@ interface end function trexio_read_metadata_unsafe_32 end interface +interface + integer(trexio_exit_code) function trexio_read_electron_num_32 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: num + end function trexio_read_electron_num_32 +end interface + interface integer(trexio_exit_code) function trexio_read_electron_up_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding @@ -852,6 +998,33 @@ interface end function trexio_read_mo_num_32 end interface +interface + integer(trexio_exit_code) function trexio_read_determinant_num_32 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: num + end function trexio_read_determinant_num_32 +end interface + +interface + integer(trexio_exit_code) function trexio_read_state_num_32 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: num + end function trexio_read_state_num_32 +end interface + +interface + integer(trexio_exit_code) function trexio_read_qmc_num_32 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: num + end function trexio_read_qmc_num_32 +end interface + interface integer(trexio_exit_code) function trexio_read_metadata_code_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding @@ -879,6 +1052,15 @@ interface end function trexio_read_metadata_unsafe_64 end interface +interface + integer(trexio_exit_code) function trexio_read_electron_num_64 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(out) :: num + end function trexio_read_electron_num_64 +end interface + interface integer(trexio_exit_code) function trexio_read_electron_up_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding @@ -969,6 +1151,33 @@ interface end function trexio_read_mo_num_64 end interface +interface + integer(trexio_exit_code) function trexio_read_determinant_num_64 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(out) :: num + end function trexio_read_determinant_num_64 +end interface + +interface + integer(trexio_exit_code) function trexio_read_state_num_64 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(out) :: num + end function trexio_read_state_num_64 +end interface + +interface + integer(trexio_exit_code) function trexio_read_qmc_num_64 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(out) :: num + end function trexio_read_qmc_num_64 +end interface + interface integer(trexio_exit_code) function trexio_read_metadata_code_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding @@ -996,6 +1205,15 @@ interface end function trexio_read_metadata_unsafe end interface +interface + integer(trexio_exit_code) function trexio_read_electron_num (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: num + end function trexio_read_electron_num +end interface + interface integer(trexio_exit_code) function trexio_read_electron_up_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding @@ -1086,6 +1304,33 @@ interface end function trexio_read_mo_num end interface +interface + integer(trexio_exit_code) function trexio_read_determinant_num (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: num + end function trexio_read_determinant_num +end interface + +interface + integer(trexio_exit_code) function trexio_read_state_num (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: num + end function trexio_read_state_num +end interface + +interface + integer(trexio_exit_code) function trexio_read_qmc_num (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: num + end function trexio_read_qmc_num +end interface + interface integer(trexio_exit_code) function trexio_read_metadata_package_version_c (trex_file, str, max_str_len) & bind(C, name="trexio_read_metadata_package_version") @@ -1438,6 +1683,33 @@ interface end function trexio_read_rdm_1e_dn_32 end interface +interface + integer(trexio_exit_code) function trexio_read_qmc_point_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), intent(out) :: dset(*) + end function trexio_read_qmc_point_32 +end interface + +interface + integer(trexio_exit_code) function trexio_read_qmc_psi_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), intent(out) :: dset(*) + end function trexio_read_qmc_psi_32 +end interface + +interface + integer(trexio_exit_code) function trexio_read_qmc_e_loc_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), intent(out) :: dset(*) + end function trexio_read_qmc_e_loc_32 +end interface + interface integer(trexio_exit_code) function trexio_read_nucleus_charge_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding @@ -1735,6 +2007,33 @@ interface end function trexio_read_rdm_1e_dn_64 end interface +interface + integer(trexio_exit_code) function trexio_read_qmc_point_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(out) :: dset(*) + end function trexio_read_qmc_point_64 +end interface + +interface + integer(trexio_exit_code) function trexio_read_qmc_psi_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(out) :: dset(*) + end function trexio_read_qmc_psi_64 +end interface + +interface + integer(trexio_exit_code) function trexio_read_qmc_e_loc_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(out) :: dset(*) + end function trexio_read_qmc_e_loc_64 +end interface + interface integer(trexio_exit_code) function trexio_read_nucleus_charge (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding @@ -2032,6 +2331,33 @@ interface end function trexio_read_rdm_1e_dn end interface +interface + integer(trexio_exit_code) function trexio_read_qmc_point (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(out) :: dset(*) + end function trexio_read_qmc_point +end interface + +interface + integer(trexio_exit_code) function trexio_read_qmc_psi (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(out) :: dset(*) + end function trexio_read_qmc_psi +end interface + +interface + integer(trexio_exit_code) function trexio_read_qmc_e_loc (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(out) :: dset(*) + end function trexio_read_qmc_e_loc +end interface + interface integer(trexio_exit_code) function trexio_read_ao_2e_int_eri (trex_file, & offset_file, buffer_size, & @@ -2451,6 +2777,16 @@ interface end function trexio_read_mo_symmetry_low end interface +interface + integer(trexio_exit_code) function trexio_read_state_label_low (trex_file, dset, max_str_len) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + character(kind=c_char), intent(out) :: dset(*) + integer(c_int32_t), intent(in), value :: max_str_len + end function trexio_read_state_label_low +end interface + interface integer(trexio_exit_code) function trexio_write_metadata_code_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding @@ -2478,6 +2814,15 @@ interface end function trexio_write_metadata_unsafe_32 end interface +interface + integer(trexio_exit_code) function trexio_write_electron_num_32 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: num + end function trexio_write_electron_num_32 +end interface + interface integer(trexio_exit_code) function trexio_write_electron_up_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding @@ -2568,6 +2913,33 @@ interface end function trexio_write_mo_num_32 end interface +interface + integer(trexio_exit_code) function trexio_write_determinant_num_32 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: num + end function trexio_write_determinant_num_32 +end interface + +interface + integer(trexio_exit_code) function trexio_write_state_num_32 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: num + end function trexio_write_state_num_32 +end interface + +interface + integer(trexio_exit_code) function trexio_write_qmc_num_32 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: num + end function trexio_write_qmc_num_32 +end interface + interface integer(trexio_exit_code) function trexio_write_metadata_code_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding @@ -2595,6 +2967,15 @@ interface end function trexio_write_metadata_unsafe_64 end interface +interface + integer(trexio_exit_code) function trexio_write_electron_num_64 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: num + end function trexio_write_electron_num_64 +end interface + interface integer(trexio_exit_code) function trexio_write_electron_up_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding @@ -2685,6 +3066,33 @@ interface end function trexio_write_mo_num_64 end interface +interface + integer(trexio_exit_code) function trexio_write_determinant_num_64 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: num + end function trexio_write_determinant_num_64 +end interface + +interface + integer(trexio_exit_code) function trexio_write_state_num_64 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: num + end function trexio_write_state_num_64 +end interface + +interface + integer(trexio_exit_code) function trexio_write_qmc_num_64 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: num + end function trexio_write_qmc_num_64 +end interface + interface integer(trexio_exit_code) function trexio_write_metadata_code_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding @@ -2712,6 +3120,15 @@ interface end function trexio_write_metadata_unsafe end interface +interface + integer(trexio_exit_code) function trexio_write_electron_num (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: num + end function trexio_write_electron_num +end interface + interface integer(trexio_exit_code) function trexio_write_electron_up_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding @@ -2802,6 +3219,33 @@ interface end function trexio_write_mo_num end interface +interface + integer(trexio_exit_code) function trexio_write_determinant_num (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: num + end function trexio_write_determinant_num +end interface + +interface + integer(trexio_exit_code) function trexio_write_state_num (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: num + end function trexio_write_state_num +end interface + +interface + integer(trexio_exit_code) function trexio_write_qmc_num (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: num + end function trexio_write_qmc_num +end interface + interface integer(trexio_exit_code) function trexio_write_metadata_package_version_c (trex_file, str, max_str_len) & bind(C, name="trexio_write_metadata_package_version") @@ -3154,6 +3598,33 @@ interface end function trexio_write_rdm_1e_dn_32 end interface +interface + integer(trexio_exit_code) function trexio_write_qmc_point_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), intent(in) :: dset(*) + end function trexio_write_qmc_point_32 +end interface + +interface + integer(trexio_exit_code) function trexio_write_qmc_psi_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), intent(in) :: dset(*) + end function trexio_write_qmc_psi_32 +end interface + +interface + integer(trexio_exit_code) function trexio_write_qmc_e_loc_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), intent(in) :: dset(*) + end function trexio_write_qmc_e_loc_32 +end interface + interface integer(trexio_exit_code) function trexio_write_nucleus_charge_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding @@ -3451,6 +3922,33 @@ interface end function trexio_write_rdm_1e_dn_64 end interface +interface + integer(trexio_exit_code) function trexio_write_qmc_point_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(in) :: dset(*) + end function trexio_write_qmc_point_64 +end interface + +interface + integer(trexio_exit_code) function trexio_write_qmc_psi_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(in) :: dset(*) + end function trexio_write_qmc_psi_64 +end interface + +interface + integer(trexio_exit_code) function trexio_write_qmc_e_loc_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(in) :: dset(*) + end function trexio_write_qmc_e_loc_64 +end interface + interface integer(trexio_exit_code) function trexio_write_nucleus_charge (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding @@ -3748,6 +4246,33 @@ interface end function trexio_write_rdm_1e_dn end interface +interface + integer(trexio_exit_code) function trexio_write_qmc_point (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(in) :: dset(*) + end function trexio_write_qmc_point +end interface + +interface + integer(trexio_exit_code) function trexio_write_qmc_psi (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(in) :: dset(*) + end function trexio_write_qmc_psi +end interface + +interface + integer(trexio_exit_code) function trexio_write_qmc_e_loc (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(in) :: dset(*) + end function trexio_write_qmc_e_loc +end interface + interface integer(trexio_exit_code) function trexio_write_ao_2e_int_eri (trex_file, & offset_file, buffer_size, & @@ -4077,6 +4602,143 @@ interface end function trexio_write_mo_symmetry_low end interface +interface + integer(trexio_exit_code) function trexio_write_state_label_low (trex_file, dset, max_str_len) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + character(kind=c_char), intent(in) :: dset(*) + integer(c_int32_t), intent(in), value :: max_str_len + end function trexio_write_state_label_low +end interface + +interface + integer(trexio_exit_code) function trexio_has_determinant_list (trex_file) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + end function trexio_has_determinant_list +end interface + +interface + integer(trexio_exit_code) function trexio_has_determinant_coefficient (trex_file) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + end function trexio_has_determinant_coefficient +end interface +interface + integer(trexio_exit_code) function trexio_read_determinant_list(trex_file, & + offset_file, buffer_size, list) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: offset_file + integer(c_int64_t), intent(inout) :: buffer_size + integer(c_int64_t), intent(out) :: list(*) + end function trexio_read_determinant_list +end interface + +interface + integer(trexio_exit_code) function trexio_read_safe_determinant_list (trex_file, & + offset_file, buffer_size, & + list, list_size) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: offset_file + integer(c_int64_t), intent(inout) :: buffer_size + integer(c_int64_t), intent(out) :: list(*) + integer(c_int64_t), intent(in), value :: list_size + end function trexio_read_safe_determinant_list +end interface + +interface + integer(trexio_exit_code) function trexio_read_safe_determinant_coefficient (trex_file, & + offset_file, buffer_size, & + coefficient, coefficient_size) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: offset_file + integer(c_int64_t), intent(inout) :: buffer_size + real(c_double), intent(out) :: coefficient(*) + integer(c_int64_t), intent(in), value :: coefficient_size + end function trexio_read_safe_determinant_coefficient +end interface + +interface + integer(trexio_exit_code) function trexio_read_determinant_coefficient(trex_file, & + offset_file, buffer_size, coefficient) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: offset_file + integer(c_int64_t), intent(inout) :: buffer_size + real(c_double), intent(out) :: coefficient(*) + end function trexio_read_determinant_coefficient +end interface + +interface + integer(trexio_exit_code) function trexio_read_determinant_coefficient_size (trex_file, & + size_max) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(out) :: size_max + end function trexio_read_determinant_coefficient_size +end interface +interface + integer(trexio_exit_code) function trexio_write_determinant_list (trex_file, & + offset_file, buffer_size, list) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: offset_file + integer(c_int64_t), intent(in), value :: buffer_size + integer(c_int64_t), intent(in) :: list(*) + end function trexio_write_determinant_list +end interface + +interface + integer(trexio_exit_code) function trexio_write_safe_determinant_list (trex_file, & + offset_file, buffer_size, & + list, list_size) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: offset_file + integer(c_int64_t), intent(in), value :: buffer_size + integer(c_int64_t), intent(in) :: list(*) + integer(c_int64_t), intent(in), value :: list_size + end function trexio_write_safe_determinant_list +end interface + +interface + integer(trexio_exit_code) function trexio_write_determinant_coefficient(trex_file, & + offset_file, buffer_size, coefficient) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: offset_file + integer(c_int64_t), intent(in), value :: buffer_size + real(c_double), intent(in) :: coefficient(*) + end function trexio_write_determinant_coefficient +end interface + +interface + integer(trexio_exit_code) function trexio_write_safe_determinant_coefficient (trex_file, & + offset_file, buffer_size, & + coefficient, coefficient_size) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: offset_file + integer(c_int64_t), intent(in), value :: buffer_size + real(c_double), intent(in) :: coefficient(*) + integer(c_int64_t), intent(in), value :: coefficient_size + end function trexio_write_safe_determinant_coefficient +end interface contains integer(trexio_t) function trexio_open (filename, mode, back_end, rc_open) use, intrinsic :: iso_c_binding, only : c_null_char @@ -4361,6 +5023,33 @@ integer(trexio_exit_code) function trexio_read_mo_symmetry (trex_file, dset, max end function trexio_read_mo_symmetry +integer(trexio_exit_code) function trexio_read_state_label (trex_file, dset, max_str_len) + implicit none + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: max_str_len + character(len=*), intent(inout) :: dset(*) + + character, allocatable :: str_compiled(:) + integer(c_int64_t) :: state_num + integer(trexio_exit_code) :: rc + + rc = trexio_read_state_num_64(trex_file, state_num) + if (rc /= TREXIO_SUCCESS) trexio_read_state_label = rc + + allocate(str_compiled(state_num*(max_str_len+1)+1)) + + rc = trexio_read_state_label_low(trex_file, str_compiled, max_str_len) + if (rc /= TREXIO_SUCCESS) then + deallocate(str_compiled) + trexio_read_state_label = rc + else + call trexio_str2strarray(str_compiled, state_num, max_str_len, dset) + deallocate(str_compiled) + trexio_read_state_label = TREXIO_SUCCESS + endif + +end function trexio_read_state_label + integer(trexio_exit_code) function trexio_write_metadata_package_version (trex_file, str, max_str_len) use, intrinsic :: iso_c_binding, only : c_null_char implicit none @@ -4536,4 +5225,24 @@ integer(trexio_exit_code) function trexio_write_mo_symmetry (trex_file, dset, ma end function trexio_write_mo_symmetry +integer(trexio_exit_code) function trexio_write_state_label (trex_file, dset, max_str_len) + implicit none + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: max_str_len + character(len=*), intent(in) :: dset(*) + + character(len=:), allocatable :: str_compiled + integer(c_int64_t) :: state_num + integer(trexio_exit_code) :: rc + + rc = trexio_read_state_num_64(trex_file, state_num) + if (rc /= TREXIO_SUCCESS) then + trexio_write_state_label = rc + else + call trexio_strarray2str(dset, state_num, max_str_len, str_compiled) + trexio_write_state_label = trexio_write_state_label_low(trex_file, str_compiled, max_str_len) + endif + +end function trexio_write_state_label + end module trexio