Update libtagarray to 0.0.7

external/CMakeLists.txt

@@ -71,8 +71,8 @@ ExternalProject_Add(libxc
 
 ExternalProject_Add(libtagarray
         PREFIX ${CMAKE_SOURCE_DIR}/external/libtagarray
-        URL https://github.com/foxtran/libtagarray/archive/refs/tags/v0.0.6.tar.gz
-        URL_HASH SHA256=9c844092f123276bb461e37e3451068c097b5a1fec9d65514ad3018baaeb2b32
+        URL https://github.com/foxtran/libtagarray/archive/refs/tags/v0.0.7.tar.gz
+        URL_HASH SHA256=d37a1cd16f2f46c27daa57f4997d5c2f684ad46c0ca3ea958a5e578e409e5094
 #        GIT_REPOSITORY https://github.com/foxtran/libtagarray.git
 #        GIT_TAG master
         BINARY_DIR ${CMAKE_BINARY_DIR}/external/libtagarray/src/libtagarray-build-${CMAKE_Fortran_COMPILER_ID}
@@ -81,6 +81,7 @@ ExternalProject_Add(libtagarray
         INSTALL_COMMAND ""
         CMAKE_ARGS -DENABLE_FORTRAN=ON
                    -DENABLE_TESTING=OFF
+                   -DCMAKE_POSITION_INDEPENDENT_CODE=ON
                    -DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER}
                    -DCMAKE_Fortran_COMPILER=${CMAKE_Fortran_COMPILER}
                    -DCMAKE_GENERATOR:INTERNAL=${CMAKE_GENERATOR}

source/c_interop.F90

@@ -274,7 +274,7 @@ function oqp_get(c_handle, code, type_id, ndims, dims, v) result(n) bind(C, name
     type(c_ptr), intent(out) :: v
     integer(c_int32_t) :: type_id
     integer(c_int32_t) :: ndims
-    integer(c_int64_t) :: dims(TA_DIMENSIONS_LENGTH)
+    integer(c_int64_t) :: dims(TA_MAX_DIMENSIONS_LENGTH)
 
     type(information), pointer :: inf
     character(:), allocatable :: code_str
@@ -311,23 +311,22 @@ function oqp_alloc(c_handle, tag, type_id, ndims, dims, v) result(n) bind(C, nam
     type(c_ptr), intent(out) :: v
     integer(c_int32_t) :: type_id
     integer(c_int32_t) :: ndims
-    integer(c_int64_t) :: dims(TA_DIMENSIONS_LENGTH)
+    integer(c_int64_t) :: dims(TA_MAX_DIMENSIONS_LENGTH)
 
     type(information), pointer :: inf
     character(:), allocatable :: tag_str
     integer(c_int64_t) :: data_size
+    integer(c_int32_t) :: status_
 
     n = -1
     if (.not.c_associated(c_handle%inf)) return
     call c_f_pointer(c_handle%inf, inf)
 
     tag_str = trim(adjustl(c_f_char(tag)))
 
-    ! 1. check, if the data already exist, and clean it if yes
-    call inf%dat%remove_records([tag_str])
-    ! 2. allocate the memory in container
-    call inf%dat%reserve_data(tag_str, type_id, product(dims(:ndims)), dims(:ndims))
-    ! 3. Get the pointer to the freshly allocated data
+    ! 1. allocate the memory in container (override, if exists)
+    status_ = inf%dat%create(tag_str, type_id, dims(:ndims), override=.true._4)
+    ! 2. Get the pointer to the freshly allocated data
     n = tagarray_get_cptr(inf%dat, tag_str, v, type_id, ndims, dims, data_size)
     if (.not.c_associated(v))  n = -2
 
@@ -366,7 +365,7 @@ function oqp_del(c_handle, tag) result(n) bind(C, name='oqp_del')
     if (stat /= TA_OK) return
 
     n = -3
-    call inf%dat%remove_records([tag_str])
+    call inf%dat%erase([tag_str])
 
     n = 0
 

source/modules/get_basis_overlap.F90

@@ -60,6 +60,7 @@ end subroutine get_structures_ao_overlap_c
 !>       Old MO energies (e_a_old) are taken from mol.data["OQP::E_MO_A_old"]
 !>
   subroutine get_structures_ao_overlap(infos)
+    use, intrinsic :: iso_c_binding, only: c_int32_t
     use precision, only: dp
     use io_constants, only: iw
     use oqp_tagarray_driver
@@ -85,6 +86,7 @@ subroutine get_structures_ao_overlap(infos)
     integer :: i, nbf
 
     ! Tagarray definitions and data pointers
+    integer(c_int32_t) :: stat
     character(len=*), parameter :: tags_general(*) = (/ character(len=80) :: &
         OQP_XYZ_old, OQP_VEC_MO_A, OQP_E_MO_A, OQP_VEC_MO_A_old, OQP_E_MO_A_old /)
     character(len=*), parameter :: tags_alloc(*) = (/ character(len=80) :: &
@@ -104,11 +106,11 @@ subroutine get_structures_ao_overlap(infos)
     nbf = basis%nbf
 
     ! Allocate and prepare data for output
-    call infos%dat%remove_records(tags_alloc)
-    call infos%dat%reserve_data(OQP_overlap_mo, TA_TYPE_REAL64, &
-          nbf*nbf, (/ nbf, nbf /), comment=OQP_overlap_mo_comment)
-    call infos%dat%reserve_data(OQP_overlap_ao, TA_TYPE_REAL64, &
-          nbf*nbf, (/ nbf, nbf /), comment=OQP_overlap_ao_comment)
+    call infos%dat%erase(tags_alloc)
+    stat = infos%dat%create(OQP_overlap_mo, TA_TYPE_REAL64, &
+          (/ nbf, nbf /), description=OQP_overlap_mo_comment)
+    stat = infos%dat%create(OQP_overlap_ao, TA_TYPE_REAL64, &
+          (/ nbf, nbf /), description=OQP_overlap_ao_comment)
     call data_has_tags(infos%dat, tags_alloc, module_name, subroutine_name, with_abort)
     call tagarray_get_data(infos%dat, OQP_overlap_mo, overlap_mo_out)
     call tagarray_get_data(infos%dat, OQP_overlap_ao, overlap_ao_out)

source/modules/get_states_overlap.F90

@@ -35,6 +35,7 @@ end subroutine get_state_overlap_c
 !>
   subroutine get_states_overlap(infos)
 
+    use, intrinsic :: iso_c_binding, only: c_int32_t
     use precision, only: dp
     use io_constants, only: iw
     use oqp_tagarray_driver
@@ -59,6 +60,7 @@ subroutine get_states_overlap(infos)
     real(kind=dp), allocatable, target :: bvec(:,:), bvec_old(:,:)
 
     ! Tagarray
+    integer(c_int32_t) :: stat
     character(len=*), parameter :: tags_general(*) = (/ character(len=80) :: &
         OQP_td_bvec_mo_old, OQP_td_bvec_mo, OQP_overlap_mo /)
     character(len=*), parameter :: tags_alloc(*) = (/ character(len=80) :: &
@@ -83,13 +85,13 @@ subroutine get_states_overlap(infos)
     ndtlf = infos%tddft%tlf
 
     ! Allocate data for outputing in python level
-    call infos%dat%remove_records(tags_alloc)
-    call infos%dat%reserve_data(OQP_td_states_phase, ta_type_real64, &
-          nstates, (/ nstates /), comment=OQP_td_states_phase_comment)
-    call infos%dat%reserve_data(OQP_td_states_overlap, ta_type_real64, &
-          nstates*nstates, (/ nstates, nstates /), comment=OQP_td_states_overlap_comment)
-    call infos%dat%reserve_data(OQP_nac, ta_type_real64, &
-          nstates*nstates, (/ nstates, nstates /), comment=OQP_nac_comment)
+    call infos%dat%erase(tags_alloc)
+    stat = infos%dat%create(OQP_td_states_phase, ta_type_real64, &
+          (/ nstates /), description=OQP_td_states_phase_comment)
+    stat = infos%dat%create(OQP_td_states_overlap, ta_type_real64, &
+          (/ nstates, nstates /), description=OQP_td_states_overlap_comment)
+    stat = infos%dat%create(OQP_nac, ta_type_real64, &
+          (/ nstates, nstates /), description=OQP_nac_comment)
 
     ! Load data from python level
     call data_has_tags(infos%dat, tags_general, module_name, subroutine_name, with_abort)

source/modules/guess_hcore.F90

@@ -16,6 +16,7 @@ subroutine guess_hcore_C(c_handle) bind(C, name="guess_hcore")
   end subroutine guess_hcore_C
 
   subroutine guess_hcore(infos)
+    use, intrinsic :: iso_c_binding, only: c_int32_t
     use precision, only: dp
     use types, only: information
     use io_constants, only: IW
@@ -41,6 +42,7 @@ subroutine guess_hcore(infos)
     type(basis_set), pointer :: basis
   !
   ! tagarray
+    integer(c_int32_t) :: stat
     real(kind=dp), contiguous, pointer :: &
       Hcore(:), Smat(:), &
       dmat_a(:), mo_a(:,:), mo_energy_a(:), &
@@ -73,18 +75,18 @@ subroutine guess_hcore(infos)
     if (ok /= 0) call show_message('Cannot allocate memory', WITH_ABORT)
 
     ! clean data
-    call infos%dat%remove_records(tags_alpha)
-    call infos%dat%remove_records(tags_beta)
+    call infos%dat%erase(tags_alpha)
+    call infos%dat%erase(tags_beta)
 
     ! load general data
     call data_has_tags(infos%dat, tags_general, module_name, subroutine_name, WITH_ABORT)
     call tagarray_get_data(infos%dat, OQP_SM, smat)
     call tagarray_get_data(infos%dat, OQP_Hcore, hcore)
 
     ! allocate alpha
-    call infos%dat%reserve_data(OQP_DM_A, TA_TYPE_REAL64, nbf2, comment=OQP_DM_A_comment)
-    call infos%dat%reserve_data(OQP_E_MO_A, TA_TYPE_REAL64, nbf, comment=OQP_E_MO_A_comment)
-    call infos%dat%reserve_data(OQP_VEC_MO_A, TA_TYPE_REAL64, nbf*nbf, (/ nbf, nbf /), comment=OQP_VEC_MO_A_comment)
+    stat = infos%dat%create(OQP_DM_A, TA_TYPE_REAL64, (/ nbf2 /), description=OQP_DM_A_comment)
+    stat = infos%dat%create(OQP_E_MO_A, TA_TYPE_REAL64, (/ nbf /), description=OQP_E_MO_A_comment)
+    stat = infos%dat%create(OQP_VEC_MO_A, TA_TYPE_REAL64, (/ nbf, nbf /), description=OQP_VEC_MO_A_comment)
 
     ! load alpha data
     call data_has_tags(infos%dat, tags_alpha, module_name, subroutine_name, WITH_ABORT)
@@ -95,9 +97,9 @@ subroutine guess_hcore(infos)
   ! UHF/ROHF
     if (infos%control%scftype >= 2) then
       ! allocate beta
-      call infos%dat%reserve_data(OQP_DM_B, TA_TYPE_REAL64, nbf2, comment=OQP_DM_B_comment)
-      call infos%dat%reserve_data(OQP_E_MO_B, TA_TYPE_REAL64, nbf, comment=OQP_E_MO_B_comment)
-      call infos%dat%reserve_data(OQP_VEC_MO_B, TA_TYPE_REAL64, nbf*nbf, (/ nbf, nbf /), comment=OQP_VEC_MO_B_comment)
+      stat = infos%dat%create(OQP_DM_B, TA_TYPE_REAL64, (/ nbf2 /), description=OQP_DM_B_comment)
+      stat = infos%dat%create(OQP_E_MO_B, TA_TYPE_REAL64, (/ nbf /), description=OQP_E_MO_B_comment)
+      stat = infos%dat%create(OQP_VEC_MO_B, TA_TYPE_REAL64, (/ nbf, nbf /), description=OQP_VEC_MO_B_comment)
 
       ! load beta
       call data_has_tags(infos%dat, tags_beta, module_name, subroutine_name, WITH_ABORT)

source/modules/guess_huckel.F90

@@ -16,6 +16,7 @@ subroutine guess_huckel_C(c_handle) bind(C, name="guess_huckel")
   end subroutine guess_huckel_C
 
   subroutine guess_huckel(infos)
+    use, intrinsic :: iso_c_binding, only: c_int32_t
     use precision, only: dp
     use types, only: information
     use io_constants, only: IW
@@ -46,6 +47,7 @@ subroutine guess_huckel(infos)
     integer , parameter :: root = 0
     type(par_env_t) :: pe
   ! tagarray
+    integer(c_int32_t) :: stat
     real(kind=dp), contiguous, pointer :: &
       Smat(:), &
       dmat_a(:), mo_a(:,:), mo_energy_a(:), &
@@ -96,17 +98,17 @@ subroutine guess_huckel(infos)
     nbf2 =nbf*(nbf+1)/2
 
     ! clean data
-    call infos%dat%remove_records(tags_alpha)
-    call infos%dat%remove_records(tags_beta)
+    call infos%dat%erase(tags_alpha)
+    call infos%dat%erase(tags_beta)
 
     ! load general data
     call data_has_tags(infos%dat, tags_general, module_name, subroutine_name, WITH_ABORT)
     call tagarray_get_data(infos%dat, OQP_SM, smat)
 
     ! allocate alpha
-    call infos%dat%reserve_data(OQP_DM_A, TA_TYPE_REAL64, nbf2, comment=OQP_DM_A_comment)
-    call infos%dat%reserve_data(OQP_E_MO_A, TA_TYPE_REAL64, nbf, comment=OQP_E_MO_A_comment)
-    call infos%dat%reserve_data(OQP_VEC_MO_A, TA_TYPE_REAL64, nbf*nbf, (/ nbf, nbf /), comment=OQP_VEC_MO_A_comment)
+    stat = infos%dat%create(OQP_DM_A, TA_TYPE_REAL64, (/ nbf2 /), description=OQP_DM_A_comment)
+    stat = infos%dat%create(OQP_E_MO_A, TA_TYPE_REAL64, (/ nbf /), description=OQP_E_MO_A_comment)
+    stat = infos%dat%create(OQP_VEC_MO_A, TA_TYPE_REAL64, (/ nbf, nbf /), description=OQP_VEC_MO_A_comment)
 
     ! load alpha data
     call data_has_tags(infos%dat, tags_alpha, module_name, subroutine_name, WITH_ABORT)
@@ -117,9 +119,9 @@ subroutine guess_huckel(infos)
   ! UHF/ROHF
     if (infos%control%scftype >= 2) then
       ! allocate beta
-      call infos%dat%reserve_data(OQP_DM_B, TA_TYPE_REAL64, nbf2, comment=OQP_DM_B_comment)
-      call infos%dat%reserve_data(OQP_E_MO_B, TA_TYPE_REAL64, nbf, comment=OQP_E_MO_B_comment)
-      call infos%dat%reserve_data(OQP_VEC_MO_B, TA_TYPE_REAL64, nbf*nbf, (/ nbf, nbf /), comment=OQP_VEC_MO_B_comment)
+      stat = infos%dat%create(OQP_DM_B, TA_TYPE_REAL64, (/ nbf2 /), description=OQP_DM_B_comment)
+      stat = infos%dat%create(OQP_E_MO_B, TA_TYPE_REAL64, (/ nbf /), description=OQP_E_MO_B_comment)
+      stat = infos%dat%create(OQP_VEC_MO_B, TA_TYPE_REAL64, (/ nbf, nbf /), description=OQP_VEC_MO_B_comment)
 
       ! load beta
       call data_has_tags(infos%dat, tags_beta, module_name, subroutine_name, WITH_ABORT)

source/modules/hf_energy.f90

@@ -20,6 +20,7 @@ subroutine hf_energy_C(c_handle) bind(C, name="hf_energy")
   end subroutine hf_energy_C
 
   subroutine hf_energy(infos)
+    use, intrinsic :: iso_c_binding, only: c_int32_t
     use io_constants, only: iw
     use basis_tools, only: basis_set
     use messages, only: show_message
@@ -42,6 +43,9 @@ subroutine hf_energy(infos)
     type(basis_set), pointer :: basis
     type(dft_grid_t) :: molGrid
 
+    ! tagarray
+    integer(c_int32_t) :: stat
+
     urohf = infos%control%scftype == 2 .or. infos%control%scftype == 3
     dft = infos%control%hamilton == 20
 
@@ -60,14 +64,14 @@ subroutine hf_energy(infos)
     nsh2 = (basis%nshell**2+basis%nshell)/2
 
     ! clean data
-    call infos%dat%remove_records((/ character(len=80) :: OQP_FOCK_A, OQP_FOCK_B /))
+    call infos%dat%erase((/ character(len=80) :: OQP_FOCK_A, OQP_FOCK_B /))
 
-    call infos%dat%reserve_data(OQP_FOCK_A, TA_TYPE_REAL64, nbf2, comment=OQP_FOCK_A_comment)
-    call check_status(infos%dat%get_status(), module_name, subroutine_name, OQP_FOCK_A)
+    stat = infos%dat%create(OQP_FOCK_A, TA_TYPE_REAL64, (/ nbf2 /), description=OQP_FOCK_A_comment)
+    call check_status(stat, module_name, subroutine_name, OQP_FOCK_A)
 
     if (urohf) then
-      call infos%dat%reserve_data(OQP_FOCK_B, TA_TYPE_REAL64, nbf2, comment=OQP_FOCK_B_comment)
-      call check_status(infos%dat%get_status(), module_name, subroutine_name, OQP_FOCK_B)
+      stat = infos%dat%create(OQP_FOCK_B, TA_TYPE_REAL64, (/ nbf2 /), description=OQP_FOCK_B_comment)
+      call check_status(stat, module_name, subroutine_name, OQP_FOCK_B)
     end if
 
 !   Prepare dft grid

source/modules/int1e.F90

@@ -21,6 +21,7 @@ end subroutine int1e_C
 !> @brief Calculate the basic H, S, and T 1e-integrals
   subroutine int1e(infos)
 
+    use, intrinsic :: iso_c_binding, only: c_int32_t
     use types, only: information
     use oqp_tagarray_driver
     use precision, only: dp
@@ -45,6 +46,7 @@ subroutine int1e(infos)
     integer :: i, nbf, nat, nbf2
 
     ! tagarray
+    integer(c_int32_t) :: stat
     real(kind=dp), contiguous, pointer :: &
       hcore(:), tmat(:), smat(:)
     character(len=*), parameter :: tags_general(3) = (/ character(len=80) :: &
@@ -79,11 +81,11 @@ subroutine int1e(infos)
 !   Allocate H, S and T matrices
     nbf2 = basis%nbf*(basis%nbf+1)/2
 
-    call infos%dat%remove_records(tags_general)
+    call infos%dat%erase(tags_general)
 
-    call infos%dat%reserve_data(OQP_SM, TA_TYPE_REAL64, nbf2, comment=OQP_SM_comment)
-    call infos%dat%reserve_data(OQP_TM, TA_TYPE_REAL64, nbf2, comment=OQP_TM_comment)
-    call infos%dat%reserve_data(OQP_Hcore, TA_TYPE_REAL64, nbf2, comment=OQP_Hcore_comment)
+    stat = infos%dat%create(OQP_SM, TA_TYPE_REAL64, (/ nbf2 /), description=OQP_SM_comment)
+    stat = infos%dat%create(OQP_TM, TA_TYPE_REAL64, (/ nbf2 /), description=OQP_TM_comment)
+    stat = infos%dat%create(OQP_Hcore, TA_TYPE_REAL64, (/ nbf2 /), description=OQP_Hcore_comment)
 
     call data_has_tags(infos%dat, tags_general, module_name, subroutine_name, WITH_ABORT)
     call tagarray_get_data(infos%dat, OQP_SM, smat)

source/modules/tdhf_energy.F90

@@ -15,6 +15,7 @@ subroutine tdhf_energy_C(c_handle) bind(C, name="tdhf_energy")
   end subroutine tdhf_energy_C
 
   subroutine tdhf_energy(infos)
+    use, intrinsic :: iso_c_binding, only: c_int32_t
     use io_constants, only: iw
     use oqp_tagarray_driver
     use types, only: information
@@ -81,6 +82,7 @@ subroutine tdhf_energy(infos)
     logical :: dft
 
     ! tagarray
+    integer(c_int32_t) :: stat
     real(kind=dp), contiguous, pointer :: &
       mo_energy_a(:), mo_a(:,:), td_t(:,:), &
       xpy(:,:), xmy(:,:), td_energies(:)
@@ -313,27 +315,27 @@ subroutine tdhf_energy(infos)
         vro(:,ist) = vro(:,ist) * norm
     end do
 
-    call infos%dat%remove_records(tags_alloc)
+    call infos%dat%erase(tags_alloc)
 
-    call infos%dat%reserve_data(OQP_td_t, &
+    stat = infos%dat%create(OQP_td_t, &
             TA_TYPE_REAL64, &
-            nbf2, [nbf2, 1], &
-            comment=OQP_td_t_comment)
+            [nbf2, 1], &
+            description=OQP_td_t_comment)
 
-    call infos%dat%reserve_data(OQP_td_xpy, &
+    stat = infos%dat%create(OQP_td_xpy, &
             TA_TYPE_REAL64, &
-            lexc*nstates, [lexc, nstates], &
-            comment="(X+Y) vector for target state in TD-DFT calculations")
+            [lexc, nstates], &
+            description="(X+Y) vector for target state in TD-DFT calculations")
 
-    call infos%dat%reserve_data(OQP_td_xmy, &
+    stat = infos%dat%create(OQP_td_xmy, &
             TA_TYPE_REAL64, &
-            lexc*nstates, [lexc, nstates], &
-            comment="(X-Y) vector for target state in TD-DFT calculations")
+            [lexc, nstates], &
+            description="(X-Y) vector for target state in TD-DFT calculations")
 
-    call infos%dat%reserve_data(OQP_td_energies, &
+    stat = infos%dat%create(OQP_td_energies, &
             TA_TYPE_REAL64, &
-            nstates, [nstates], &
-            comment=OQP_td_energies_comment)
+            [nstates], &
+            description=OQP_td_energies_comment)
 
     call tagarray_get_data(infos%dat, OQP_td_t, td_t)
     call tagarray_get_data(infos%dat, OQP_td_xpy, xpy)