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https://github.com/TREX-CoE/trexio.git
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Add UHF possibility (#96)
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parent
2b20776615
commit
a8c3619655
@ -6,6 +6,7 @@ CHANGES
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- Added `trexio_has_group` functionality
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- Added OCaml binding
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- Added spin and energy in MOs
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2.2
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---
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@ -10,10 +10,10 @@ TREX library for efficient I/O.
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## Minimal requirements (for users):
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- Autotools (autoconf >= 2.69, automake >= 1.11, libtool >= 2.2) or CMake (>= 3.16)
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- Autotools (autoconf >= 2.69, automake >= 1.11, libtool >= 2.2) or CMake (>= 3.16)
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- C compiler (gcc/icc/clang)
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- Fortran compiler (gfortran/ifort)
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- HDF5 library (>= 1.8) [optional, recommended for high performance]
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- HDF5 library (>= 1.8) [optional, recommended for high performance]
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## Installation procedure from the tarball (for users):
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@ -63,6 +63,8 @@ subroutine test_write(file_name, back_end)
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character(len=:), allocatable :: sym_str
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character(len=:), allocatable :: label(:)
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double precision, allocatable :: energy(:)
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integer , allocatable :: spin(:)
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! sparse data
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integer(4) :: index_sparse_ao_2e_int_eri(4,100)
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@ -183,12 +185,29 @@ subroutine test_write(file_name, back_end)
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call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE MO NUM')
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endif
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allocate(energy(mo_num))
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do i=1,mo_num
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energy(i) = dble(i)-100.d0
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enddo
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rc = trexio_write_mo_energy(trex_file, energy)
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call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE ENERGY')
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deallocate(energy)
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allocate(spin(mo_num))
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spin(:) = 0
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do i=mo_num/2+1,mo_num
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spin(i) = 1
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enddo
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rc = trexio_write_mo_spin(trex_file, spin)
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call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE SPIN')
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deallocate(spin)
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offset = 0
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do i = 1,n_buffers
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rc = trexio_write_ao_2e_int_eri(trex_file, offset, buf_size_sparse, &
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index_sparse_ao_2e_int_eri(1,offset+1), &
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value_sparse_ao_2e_int_eri(offset+1))
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index_sparse_ao_2e_int_eri(1,offset+1), &
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value_sparse_ao_2e_int_eri(offset+1))
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call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE SPARSE')
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offset = offset + buf_size_sparse
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enddo
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@ -196,7 +215,7 @@ subroutine test_write(file_name, back_end)
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offset = 0
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do i = 1,n_buffers
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rc = trexio_write_determinant_list(trex_file, offset, buf_size_det, &
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det_list(1,offset+1))
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det_list(1,offset+1))
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call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE DET LIST')
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offset = offset + buf_size_det
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enddo
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@ -252,6 +271,9 @@ subroutine test_read(file_name, back_end)
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character(len=4) :: label(12) ! also works with allocatable arrays
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character(len=32) :: sym_str
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integer :: mo_num
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double precision, allocatable :: energy(:)
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integer , allocatable :: spin(:)
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! sparse data
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integer(4) :: index_sparse_ao_2e_int_eri(4,20)
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@ -358,8 +380,8 @@ subroutine test_read(file_name, back_end)
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rc = trexio_read_ao_2e_int_eri(trex_file, offset_read, read_buf_size, &
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index_sparse_ao_2e_int_eri(1, offset_data_read + 1), &
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value_sparse_ao_2e_int_eri(offset_data_read + 1))
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index_sparse_ao_2e_int_eri(1, offset_data_read + 1), &
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value_sparse_ao_2e_int_eri(offset_data_read + 1))
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!do i = 1,20
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! write(*,*) index_sparse_ao_2e_int_eri(1,i)
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!enddo
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@ -376,8 +398,8 @@ subroutine test_read(file_name, back_end)
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! attempt to read reaching EOF: should return TREXIO_END and
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! NOT increment the existing values in the buffer (only upd with what has been read)
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rc = trexio_read_ao_2e_int_eri(trex_file, offset_eof, read_buf_size, &
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index_sparse_ao_2e_int_eri(1, offset_data_eof + 1), &
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value_sparse_ao_2e_int_eri(offset_data_eof + 1))
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index_sparse_ao_2e_int_eri(1, offset_data_eof + 1), &
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value_sparse_ao_2e_int_eri(offset_data_eof + 1))
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!do i = 1,20
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! write(*,*) index_sparse_ao_2e_int_eri(1,i)
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!enddo
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@ -415,7 +437,7 @@ subroutine test_read(file_name, back_end)
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! read a chunk of determinants
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rc = trexio_read_determinant_list(trex_file, offset_det_read, read_buf_det_size, &
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det_list(1, offset_det_data_read + 1))
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det_list(1, offset_det_data_read + 1))
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!do i = 1,50
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! write(*,*) det_list(1,i)
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!enddo
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@ -455,6 +477,26 @@ subroutine test_read(file_name, back_end)
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call exit(-1)
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endif
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rc = trexio_read_mo_num(trex_file, mo_num)
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call trexio_assert(rc, TREXIO_SUCCESS)
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allocate(spin(mo_num), energy(mo_num))
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rc = trexio_read_mo_energy(trex_file, energy)
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call trexio_assert(rc, TREXIO_SUCCESS)
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if (energy(10) /= -90.d0) then
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print *, 'Failure to read MO energy: ', energy(10)
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call exit(-1)
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end if
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rc = trexio_read_mo_spin(trex_file, spin)
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call trexio_assert(rc, TREXIO_SUCCESS)
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if (sum(spin) /= mo_num/2) then
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print *, 'Failure to read MO spin', mo_num, sum(spin)
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call exit(-1)
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end if
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! close the file
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rc = trexio_close(trex_file)
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call trexio_assert(rc, TREXIO_SUCCESS)
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180
trex.org
180
trex.org
@ -70,19 +70,19 @@ means that the source code is not produced by the generator, but hand-written.
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#+CALL: json(data=metadata, title="metadata")
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#+RESULTS:
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:RESULTS:
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:results:
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#+begin_src python :tangle trex.json
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"metadata": {
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"code_num" : [ "dim", [] ]
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, "code" : [ "str", [ "metadata.code_num" ] ]
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, "author_num" : [ "dim", [] ]
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, "author" : [ "str", [ "metadata.author_num" ] ]
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, "package_version" : [ "str", [] ]
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, "description" : [ "str", [] ]
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, "unsafe" : [ "int", [] ]
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"code_num" : [ "dim", [] ]
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, "code" : [ "str", [ "metadata.code_num" ] ]
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, "author_num" : [ "dim", [] ]
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, "author" : [ "str", [ "metadata.author_num" ] ]
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, "package_version" : [ "str", [] ]
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, "description" : [ "str", [] ]
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, "unsafe" : [ "int", [] ]
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} ,
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#+end_src
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:END:
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:end:
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* Electron (electron group)
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@ -197,20 +197,20 @@ If you encounter the aforementioned issue, please report it to our [[https://git
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#+CALL: json(data=ecp, title="ecp")
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#+RESULTS:
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:RESULTS:
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:results:
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#+begin_src python :tangle trex.json
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"ecp": {
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"max_ang_mom_plus_1" : [ "int" , [ "nucleus.num" ] ]
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, "z_core" : [ "int" , [ "nucleus.num" ] ]
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, "num" : [ "dim" , [] ]
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, "ang_mom" : [ "int" , [ "ecp.num" ] ]
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, "nucleus_index" : [ "index", [ "ecp.num" ] ]
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, "exponent" : [ "float", [ "ecp.num" ] ]
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, "coefficient" : [ "float", [ "ecp.num" ] ]
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, "power" : [ "int" , [ "ecp.num" ] ]
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"max_ang_mom_plus_1" : [ "int" , [ "nucleus.num" ] ]
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, "z_core" : [ "int" , [ "nucleus.num" ] ]
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, "num" : [ "dim" , [] ]
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, "ang_mom" : [ "int" , [ "ecp.num" ] ]
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, "nucleus_index" : [ "index", [ "ecp.num" ] ]
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, "exponent" : [ "float", [ "ecp.num" ] ]
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, "coefficient" : [ "float", [ "ecp.num" ] ]
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, "power" : [ "int" , [ "ecp.num" ] ]
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} ,
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#+end_src
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:END:
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:end:
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** Example
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@ -324,22 +324,22 @@ power = [
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#+CALL: json(data=basis, title="basis")
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#+RESULTS:
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:RESULTS:
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:results:
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#+begin_src python :tangle trex.json
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"basis": {
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"type" : [ "str" , [] ]
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, "prim_num" : [ "dim" , [] ]
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, "shell_num" : [ "dim" , [] ]
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, "nucleus_index" : [ "index", [ "basis.shell_num" ] ]
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, "shell_ang_mom" : [ "int" , [ "basis.shell_num" ] ]
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, "shell_factor" : [ "float", [ "basis.shell_num" ] ]
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, "shell_index" : [ "index", [ "basis.prim_num" ] ]
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, "exponent" : [ "float", [ "basis.prim_num" ] ]
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, "coefficient" : [ "float", [ "basis.prim_num" ] ]
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, "prim_factor" : [ "float", [ "basis.prim_num" ] ]
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"type" : [ "str" , [] ]
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, "prim_num" : [ "dim" , [] ]
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, "shell_num" : [ "dim" , [] ]
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, "nucleus_index" : [ "index", [ "basis.shell_num" ] ]
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, "shell_ang_mom" : [ "int" , [ "basis.shell_num" ] ]
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, "shell_factor" : [ "float", [ "basis.shell_num" ] ]
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, "shell_index" : [ "index", [ "basis.prim_num" ] ]
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, "exponent" : [ "float", [ "basis.prim_num" ] ]
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, "coefficient" : [ "float", [ "basis.prim_num" ] ]
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, "prim_factor" : [ "float", [ "basis.prim_num" ] ]
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} ,
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#+end_src
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:END:
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:end:
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** Example
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@ -470,16 +470,16 @@ prim_factor =
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#+CALL: json(data=ao, title="ao")
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#+RESULTS:
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:RESULTS:
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:results:
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#+begin_src python :tangle trex.json
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"ao": {
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"cartesian" : [ "int" , [] ]
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, "num" : [ "dim" , [] ]
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, "shell" : [ "index", [ "ao.num" ] ]
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, "normalization" : [ "float", [ "ao.num" ] ]
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"cartesian" : [ "int" , [] ]
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, "num" : [ "dim" , [] ]
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, "shell" : [ "index", [ "ao.num" ] ]
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, "normalization" : [ "float", [ "ao.num" ] ]
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} ,
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#+end_src
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:END:
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:end:
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** One-electron integrals (~ao_1e_int~ group)
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:PROPERTIES:
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@ -514,22 +514,22 @@ prim_factor =
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#+CALL: json(data=ao_1e_int, title="ao_1e_int")
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#+RESULTS:
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:RESULTS:
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:results:
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#+begin_src python :tangle trex.json
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"ao_1e_int": {
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"overlap" : [ "float", [ "ao.num", "ao.num" ] ]
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, "kinetic" : [ "float", [ "ao.num", "ao.num" ] ]
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, "potential_n_e" : [ "float", [ "ao.num", "ao.num" ] ]
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, "ecp" : [ "float", [ "ao.num", "ao.num" ] ]
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, "core_hamiltonian" : [ "float", [ "ao.num", "ao.num" ] ]
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, "overlap_im" : [ "float", [ "ao.num", "ao.num" ] ]
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, "kinetic_im" : [ "float", [ "ao.num", "ao.num" ] ]
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, "potential_n_e_im" : [ "float", [ "ao.num", "ao.num" ] ]
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, "ecp_im" : [ "float", [ "ao.num", "ao.num" ] ]
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, "core_hamiltonian_im" : [ "float", [ "ao.num", "ao.num" ] ]
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"overlap" : [ "float", [ "ao.num", "ao.num" ] ]
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, "kinetic" : [ "float", [ "ao.num", "ao.num" ] ]
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, "potential_n_e" : [ "float", [ "ao.num", "ao.num" ] ]
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, "ecp" : [ "float", [ "ao.num", "ao.num" ] ]
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, "core_hamiltonian" : [ "float", [ "ao.num", "ao.num" ] ]
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, "overlap_im" : [ "float", [ "ao.num", "ao.num" ] ]
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, "kinetic_im" : [ "float", [ "ao.num", "ao.num" ] ]
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, "potential_n_e_im" : [ "float", [ "ao.num", "ao.num" ] ]
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, "ecp_im" : [ "float", [ "ao.num", "ao.num" ] ]
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, "core_hamiltonian_im" : [ "float", [ "ao.num", "ao.num" ] ]
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} ,
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#+end_src
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:END:
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:end:
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** Two-electron integrals (~ao_2e_int~ group)
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:PROPERTIES:
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@ -581,23 +581,27 @@ prim_factor =
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| ~class~ | ~str~ | ~(mo.num)~ | Choose among: Core, Inactive, Active, Virtual, Deleted |
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| ~symmetry~ | ~str~ | ~(mo.num)~ | Symmetry in the point group |
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| ~occupation~ | ~float~ | ~(mo.num)~ | Occupation number |
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| ~energy~ | ~float~ | ~(mo.num)~ | For canonical MOs, corresponding eigenvalue |
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| ~spin~ | ~int~ | ~(mo.num)~ | For UHF wave functions, 0 is $\alpha$ and 1 is $\beta$ |
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#+CALL: json(data=mo, title="mo")
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#+RESULTS:
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:RESULTS:
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:results:
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#+begin_src python :tangle trex.json
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"mo": {
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"type" : [ "str" , [] ]
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, "num" : [ "dim" , [] ]
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, "coefficient" : [ "float", [ "mo.num", "ao.num" ] ]
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, "coefficient_im" : [ "float", [ "mo.num", "ao.num" ] ]
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, "class" : [ "str" , [ "mo.num" ] ]
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, "symmetry" : [ "str" , [ "mo.num" ] ]
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, "occupation" : [ "float", [ "mo.num" ] ]
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"type" : [ "str" , [] ]
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, "num" : [ "dim" , [] ]
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, "coefficient" : [ "float", [ "mo.num", "ao.num" ] ]
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, "coefficient_im" : [ "float", [ "mo.num", "ao.num" ] ]
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, "class" : [ "str" , [ "mo.num" ] ]
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, "symmetry" : [ "str" , [ "mo.num" ] ]
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, "occupation" : [ "float", [ "mo.num" ] ]
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, "energy" : [ "float", [ "mo.num" ] ]
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, "spin" : [ "int" , [ "mo.num" ] ]
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} ,
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#+end_src
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:END:
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:end:
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** One-electron integrals (~mo_1e_int~ group)
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@ -622,22 +626,22 @@ prim_factor =
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#+CALL: json(data=mo_1e_int, title="mo_1e_int")
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#+RESULTS:
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:RESULTS:
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:results:
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#+begin_src python :tangle trex.json
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"mo_1e_int": {
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"overlap" : [ "float", [ "mo.num", "mo.num" ] ]
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, "kinetic" : [ "float", [ "mo.num", "mo.num" ] ]
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, "potential_n_e" : [ "float", [ "mo.num", "mo.num" ] ]
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, "ecp" : [ "float", [ "mo.num", "mo.num" ] ]
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, "core_hamiltonian" : [ "float", [ "mo.num", "mo.num" ] ]
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, "overlap_im" : [ "float", [ "mo.num", "mo.num" ] ]
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, "kinetic_im" : [ "float", [ "mo.num", "mo.num" ] ]
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, "potential_n_e_im" : [ "float", [ "mo.num", "mo.num" ] ]
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, "ecp_im" : [ "float", [ "mo.num", "mo.num" ] ]
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, "core_hamiltonian_im" : [ "float", [ "mo.num", "mo.num" ] ]
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"overlap" : [ "float", [ "mo.num", "mo.num" ] ]
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, "kinetic" : [ "float", [ "mo.num", "mo.num" ] ]
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, "potential_n_e" : [ "float", [ "mo.num", "mo.num" ] ]
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, "ecp" : [ "float", [ "mo.num", "mo.num" ] ]
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, "core_hamiltonian" : [ "float", [ "mo.num", "mo.num" ] ]
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, "overlap_im" : [ "float", [ "mo.num", "mo.num" ] ]
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, "kinetic_im" : [ "float", [ "mo.num", "mo.num" ] ]
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, "potential_n_e_im" : [ "float", [ "mo.num", "mo.num" ] ]
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, "ecp_im" : [ "float", [ "mo.num", "mo.num" ] ]
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, "core_hamiltonian_im" : [ "float", [ "mo.num", "mo.num" ] ]
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} ,
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#+end_src
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:END:
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:end:
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** Two-electron integrals (~mo_2e_int~ group)
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@ -701,15 +705,15 @@ prim_factor =
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#+CALL: json(data=determinant, title="determinant")
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#+RESULTS:
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:RESULTS:
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:results:
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#+begin_src python :tangle trex.json
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"determinant": {
|
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"num" : [ "dim readonly" , [] ]
|
||||
, "list" : [ "int special" , [ "determinant.num" ] ]
|
||||
, "coefficient" : [ "float special", [ "determinant.num", "state.num" ] ]
|
||||
"num" : [ "dim readonly" , [] ]
|
||||
, "list" : [ "int special" , [ "determinant.num" ] ]
|
||||
, "coefficient" : [ "float special", [ "determinant.num", "state.num" ] ]
|
||||
} ,
|
||||
#+end_src
|
||||
:END:
|
||||
:end:
|
||||
|
||||
* Excited states (state group)
|
||||
|
||||
@ -727,14 +731,14 @@ prim_factor =
|
||||
#+CALL: json(data=state, title="state")
|
||||
|
||||
#+RESULTS:
|
||||
:RESULTS:
|
||||
:results:
|
||||
#+begin_src python :tangle trex.json
|
||||
"state": {
|
||||
"num" : [ "dim", [] ]
|
||||
, "label" : [ "str", [ "state.num" ] ]
|
||||
"num" : [ "dim", [] ]
|
||||
, "label" : [ "str", [ "state.num" ] ]
|
||||
} ,
|
||||
#+end_src
|
||||
:END:
|
||||
:end:
|
||||
|
||||
* Reduced density matrices (rdm group)
|
||||
|
||||
@ -819,15 +823,15 @@ prim_factor =
|
||||
#+CALL: json(data=cell, title="cell")
|
||||
|
||||
#+RESULTS:
|
||||
:RESULTS:
|
||||
:results:
|
||||
#+begin_src python :tangle trex.json
|
||||
"cell": {
|
||||
"a" : [ "float", [ "3" ] ]
|
||||
, "b" : [ "float", [ "3" ] ]
|
||||
, "c" : [ "float", [ "3" ] ]
|
||||
"a" : [ "float", [ "3" ] ]
|
||||
, "b" : [ "float", [ "3" ] ]
|
||||
, "c" : [ "float", [ "3" ] ]
|
||||
} ,
|
||||
#+end_src
|
||||
:END:
|
||||
:end:
|
||||
|
||||
* Periodic boundary calculations (pbc group)
|
||||
|
||||
@ -840,14 +844,14 @@ prim_factor =
|
||||
#+CALL: json(data=pbc, title="pbc")
|
||||
|
||||
#+RESULTS:
|
||||
:RESULTS:
|
||||
:results:
|
||||
#+begin_src python :tangle trex.json
|
||||
"pbc": {
|
||||
"periodic" : [ "int" , [] ]
|
||||
, "k_point" : [ "float", [ "3" ] ]
|
||||
"periodic" : [ "int" , [] ]
|
||||
, "k_point" : [ "float", [ "3" ] ]
|
||||
} ,
|
||||
#+end_src
|
||||
:END:
|
||||
:end:
|
||||
|
||||
* Quantum Monte Carlo data (qmc group)
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user