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Long-range quantum computing (WF) in short-range DFT embedding (#2924)
This commit is contained in:
Stefano Battaglia
GitHub
parent
ce4b5920fa
commit
cd366a4022
41 changed files with 4091 additions and 1691 deletions
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@ -116,7 +116,7 @@ If using this framework, `-D__ACCELERATE` must be defined to account for some
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interface incompatibilities between Accelerate and reference BLAS/LAPACK.
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When building on/for Windows using the Minimalist GNU for Windows (MinGW) environment,
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you must set `-D__MINGW`, `-D__NO_STATM_ACCESS` and `-D__NO_IPI_DRIVER` to avoid
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you must set `-D__MINGW`, `-D__NO_STATM_ACCESS` and `-D__NO_SOCKETS` to avoid
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undefined references during linking, respectively errors while printing the statistics.
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### 2e. MPI and SCALAPACK (optional, required for MPI parallel builds)
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@ -547,12 +547,15 @@ partially depending on installed libraries (see 2.)
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switch on energy profiling on Cray systems
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- `-D__NO_ABORT` to avoid calling abort, but STOP instead (useful for coverage
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testing, and to avoid core dumps on some systems)
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- `-D__HDF5` enables hdf5 support. This is a hard dependency for SIRIUS, but can also
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be used by itself to allow read/write functionalities of QCSchema files in the
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active space module.
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Features useful to deal with legacy systems
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- `-D__NO_MPI_THREAD_SUPPORT_CHECK` - Workaround for MPI libraries that do not
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declare they are thread safe (serialized).
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- `-D__NO_IPI_DRIVER` disables the socket interface in case of troubles compiling
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- `-D__NO_SOCKETS` disables the socket interface in case of troubles compiling
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on systems that do not support POSIX sockets.
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- `-D__HAS_IEEE_EXCEPTIONS` disables trapping temporarily for libraries like scalapack.
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- The Makefile automatically compiles in the path to the data directory via the
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@ -14,7 +14,7 @@ CXX = x86_64-w64-mingw32-g++
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FC = x86_64-w64-mingw32-gfortran
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LD = x86_64-w64-mingw32-gfortran
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AR = x86_64-w64-mingw32-ar -r
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DFLAGS = -D__NO_STATM_ACCESS -D__NO_IPI_DRIVER -D__MINGW
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DFLAGS = -D__NO_STATM_ACCESS -D__NO_SOCKETS -D__MINGW
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CFLAGS = $(DFLAGS) -O2
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FCFLAGS = $(DFLAGS) -O2 -ffree-form -ffree-line-length-none \
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-ftree-vectorize -funroll-loops -std=f2008
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@ -467,6 +467,10 @@ list(
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qs_2nd_kernel_ao.F
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qs_active_space_methods.F
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qs_active_space_types.F
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qs_active_space_utils.F
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qcschema.F
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hdf5_wrapper.F
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sockets_interface.F
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qs_atomic_block.F
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qs_band_structure.F
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qs_basis_gradient.F
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@ -161,8 +161,8 @@ CONTAINS
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CALL integer_to_string(__MAX_CONTR, tmp_str)
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flags = TRIM(flags)//" max_contr="//TRIM(tmp_str)
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#endif
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#if defined(__NO_IPI_DRIVER)
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flags = TRIM(flags)//" no_ipi_driver"
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#if defined(__NO_SOCKETS)
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flags = TRIM(flags)//" no_sockets"
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#endif
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#if defined(__NO_MPI_THREAD_SUPPORT_CHECK)
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flags = TRIM(flags)//" no_mpi_thread_support_check"
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@ -247,6 +247,10 @@ CONTAINS
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flags = TRIM(flags)//" libvdwxc"
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#endif
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#if defined(__HDF5)
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flags = TRIM(flags)//" hdf5"
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#endif
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END FUNCTION cp2k_flags
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! **************************************************************************************************
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762
src/hdf5_wrapper.F
Normal file
762
src/hdf5_wrapper.F
Normal file
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@ -0,0 +1,762 @@
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!--------------------------------------------------------------------------------------------------!
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! CP2K: A general program to perform molecular dynamics simulations !
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! Copyright 2000-2023 CP2K developers group <https://cp2k.org> !
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! !
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! SPDX-License-Identifier: GPL-2.0-or-later !
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!--------------------------------------------------------------------------------------------------!
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! **************************************************************************************************
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!> \brief A wrapper around the HDF5 Fortran API
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!> \par History
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!> 04.2023 created [SB]
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!> \author Stefano Battaglia
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! **************************************************************************************************
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MODULE hdf5_wrapper
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USE hdf5, ONLY: &
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h5aclose_f, h5acreate_f, h5aopen_f, h5aread_f, h5awrite_f, h5close_f, h5dclose_f, &
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h5dcreate_f, h5dget_space_f, h5dopen_f, h5dread_f, h5dwrite_f, h5f_acc_rdonly_f, &
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h5f_acc_trunc_f, h5fclose_f, h5fcreate_f, h5fopen_f, h5gclose_f, h5gcreate_f, h5gopen_f, &
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h5open_f, h5s_scalar_f, h5sclose_f, h5screate_f, h5screate_simple_f, &
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h5sget_simple_extent_npoints_f, h5t_c_s1, h5t_cset_utf8_f, h5t_enum_f, h5t_native_double, &
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h5t_native_integer, h5t_str_nullpad_f, h5t_string, h5tclose_f, h5tcopy_f, h5tcreate_f, &
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h5tenum_insert_f, h5tset_cset_f, h5tset_size_f, h5tset_strpad_f, hid_t, hsize_t, size_t
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USE iso_c_binding, ONLY: C_LOC,&
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c_ptr
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USE kinds, ONLY: dp
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#include "./base/base_uses.f90"
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IMPLICIT NONE
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CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'hdf5_wrapper'
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INTEGER, PARAMETER, PUBLIC :: hdf5_id = hid_t
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CONTAINS
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! **************************************************************************************************
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!> \brief Initialize the HDF5 fortran API
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! **************************************************************************************************
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SUBROUTINE h5open()
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INTEGER :: error
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CALL h5open_f(error)
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IF (error < 0) CPABORT('ERROR: failed to initialize HDF5 interface')
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END SUBROUTINE h5open
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! **************************************************************************************************
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!> \brief Close the HDF5 fortran API
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! **************************************************************************************************
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SUBROUTINE h5close()
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INTEGER :: error
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CALL h5close_f(error)
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IF (error < 0) CPABORT('ERROR: failed to close HDF5 interface')
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END SUBROUTINE h5close
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! **************************************************************************************************
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!> \brief Create a HDF5 file
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!> \param filename the name of the hdf5 file
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!> \param file_id the file id of the hdf5 file
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! **************************************************************************************************
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SUBROUTINE h5fcreate(filename, file_id)
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CHARACTER(LEN=*), INTENT(IN) :: filename
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INTEGER(KIND=hid_t), INTENT(OUT) :: file_id
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INTEGER :: error
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CALL h5fcreate_f(filename, h5f_acc_trunc_f, file_id, error)
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IF (error < 0) CPABORT('ERROR: failed to create HDF5 file')
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END SUBROUTINE h5fcreate
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! **************************************************************************************************
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!> \brief Open a HDF5 file
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!> \param filename the name of the hdf5 file
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!> \param file_id the file id of the hdf5 file
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! **************************************************************************************************
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SUBROUTINE h5fopen(filename, file_id)
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CHARACTER(LEN=*), INTENT(IN) :: filename
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INTEGER(KIND=hid_t), INTENT(OUT) :: file_id
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INTEGER :: error
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CALL h5fopen_f(TRIM(filename), h5f_acc_rdonly_f, file_id, error)
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IF (error < 0) CPABORT('ERROR: failed to open HDF5 file')
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END SUBROUTINE h5fopen
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! **************************************************************************************************
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!> \brief Close a HDF5 file
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!> \param file_id the file id of the hdf5 file
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! **************************************************************************************************
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SUBROUTINE h5fclose(file_id)
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INTEGER(KIND=hid_t), INTENT(IN) :: file_id
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INTEGER :: error
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CALL h5fclose_f(file_id, error)
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IF (error < 0) CPABORT('ERROR: failed to close HDF5 file')
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END SUBROUTINE h5fclose
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! **************************************************************************************************
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!> \brief Create a HDF5 group
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!> \param loc_id file or group identifier
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!> \param name name of the group
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!> \param grp_id group identifier
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! **************************************************************************************************
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SUBROUTINE h5gcreate(loc_id, name, grp_id)
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INTEGER(KIND=hid_t), INTENT(IN) :: loc_id
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CHARACTER(LEN=*), INTENT(IN) :: name
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INTEGER(KIND=hid_t), INTENT(OUT) :: grp_id
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INTEGER :: error
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CALL h5gcreate_f(loc_id, name, grp_id, error)
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IF (error < 0) CPABORT('ERROR: failed to create HDF5 group')
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END SUBROUTINE h5gcreate
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! **************************************************************************************************
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!> \brief Open a HDF5 group
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!> \param loc_id file or group identifier
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!> \param name name of the group
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!> \param grp_id group identifier
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! **************************************************************************************************
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SUBROUTINE h5gopen(loc_id, name, grp_id)
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INTEGER(KIND=hid_t), INTENT(IN) :: loc_id
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CHARACTER(LEN=*), INTENT(IN) :: name
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INTEGER(KIND=hid_t), INTENT(OUT) :: grp_id
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INTEGER :: error
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CALL h5gopen_f(loc_id, name, grp_id, error)
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IF (error < 0) CPABORT('ERROR: failed to open HDF5 group')
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END SUBROUTINE h5gopen
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! **************************************************************************************************
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!> \brief Close a HDF5 group
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!> \param grp_id group identifier
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! **************************************************************************************************
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SUBROUTINE h5gclose(grp_id)
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INTEGER(KIND=hid_t), INTENT(IN) :: grp_id
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INTEGER :: error
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CALL h5gclose_f(grp_id, error)
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IF (error < 0) CPABORT('ERROR: failed to close HDF5 group')
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END SUBROUTINE h5gclose
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! **************************************************************************************************
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!> \brief Write a variable-length string attribute
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!> \param loc_id either file id or group id
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!> \param attr_name the name of the attribute
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!> \param attr_data the attribute data, i.e. the string to write
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! **************************************************************************************************
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SUBROUTINE h5awrite_varlen_string(loc_id, attr_name, attr_data)
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INTEGER(KIND=hid_t), INTENT(IN) :: loc_id
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CHARACTER(LEN=*), INTENT(IN) :: attr_name
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CHARACTER(LEN=*), INTENT(IN), TARGET :: attr_data
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INTEGER :: error, output_unit
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INTEGER(KIND=hid_t) :: attr_id, space_id, type_id
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TYPE(c_ptr) :: buffer
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TYPE(c_ptr), TARGET :: in_between_ptr
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! create a scalar dataspace
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CALL h5screate_f(h5s_scalar_f, space_id, error)
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IF (error < 0) THEN
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WRITE (UNIT=output_unit, FMT="(/,T5,A,/)") &
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' ERROR: failed to create HDF5 dataspace'
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RETURN
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END IF
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! create a variable-length string type
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CALL h5tcopy_f(h5t_string, type_id, error)
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CALL h5tset_cset_f(type_id, h5t_cset_utf8_f, error)
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CALL h5tset_strpad_f(type_id, h5t_str_nullpad_f, error)
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! create the attribute
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CALL h5acreate_f(loc_id, attr_name, type_id, space_id, attr_id, error)
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IF (error < 0) THEN
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WRITE (UNIT=output_unit, FMT="(/,T5,A,/)") &
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' ERROR: failed to create HDF5 attribute'
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RETURN
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END IF
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! weird in-between pointer needed for variable-length
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! string to a scalar dataspace
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in_between_ptr = C_LOC(attr_data)
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! the actual pointer to be passed
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buffer = C_LOC(in_between_ptr)
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! write the string attribute to file
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CALL h5awrite_f(attr_id, type_id, buffer, error)
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IF (error < 0) THEN
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WRITE (UNIT=output_unit, FMT="(/,T5,A,/)") &
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' ERROR: failed to write HDF5 attribute'
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RETURN
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END IF
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! close attribute
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CALL h5aclose_f(attr_id, error)
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IF (error < 0) THEN
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WRITE (UNIT=output_unit, FMT="(/,T5,A,/)") &
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' ERROR: failed to close HDF5 attribute'
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RETURN
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END IF
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! close dataspace
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CALL h5sclose_f(space_id, error)
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IF (error < 0) THEN
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WRITE (UNIT=output_unit, FMT="(/,T5,A,/)") &
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' ERROR: failed to close HDF5 dataspace'
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RETURN
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END IF
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! close datatype
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CALL h5tclose_f(type_id, error)
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IF (error < 0) THEN
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WRITE (UNIT=output_unit, FMT="(/,T5,A,/)") &
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' ERROR: failed to close HDF5 datatype'
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RETURN
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END IF
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END SUBROUTINE h5awrite_varlen_string
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! **************************************************************************************************
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!> \brief Write a fixed-length string attribute
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!> \param loc_id either file id or group id
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!> \param attr_name the name of the attribute
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!> \param attr_data the attribute data, i.e. the string to write
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! **************************************************************************************************
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SUBROUTINE h5awrite_fixlen_string(loc_id, attr_name, attr_data)
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INTEGER(KIND=hid_t), INTENT(IN) :: loc_id
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CHARACTER(LEN=*), INTENT(IN) :: attr_name
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CHARACTER(LEN=*), INTENT(IN), TARGET :: attr_data
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INTEGER :: error, output_unit
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INTEGER(KIND=hid_t) :: attr_id, space_id, type_id
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TYPE(c_ptr) :: buffer
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! create a scalar dataspace
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CALL h5screate_f(h5s_scalar_f, space_id, error)
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IF (error < 0) THEN
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WRITE (UNIT=output_unit, FMT="(/,T5,A,/)") &
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' ERROR: failed to create HDF5 dataspace'
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RETURN
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END IF
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! create a fixed-length string datatype
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CALL h5tcopy_f(h5t_c_s1, type_id, error)
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CALL h5tset_cset_f(type_id, h5t_cset_utf8_f, error)
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CALL h5tset_size_f(type_id, LEN(attr_data, size_t), error)
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! create the attribute
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CALL h5acreate_f(loc_id, attr_name, type_id, space_id, attr_id, error)
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IF (error < 0) THEN
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WRITE (UNIT=output_unit, FMT="(/,T5,A,/)") &
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' ERROR: failed to create HDF5 attribute'
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RETURN
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END IF
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! the actual pointer to be passed
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buffer = C_LOC(attr_data)
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! write the string attribute to file
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CALL h5awrite_f(attr_id, type_id, buffer, error)
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IF (error < 0) THEN
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WRITE (UNIT=output_unit, FMT="(/,T5,A,/)") &
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' ERROR: failed to write HDF5 attribute'
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RETURN
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END IF
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! close attribute
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CALL h5aclose_f(attr_id, error)
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IF (error < 0) THEN
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WRITE (UNIT=output_unit, FMT="(/,T5,A,/)") &
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' ERROR: failed to close HDF5 attribute'
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RETURN
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END IF
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! close dataspace
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CALL h5sclose_f(space_id, error)
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IF (error < 0) THEN
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WRITE (UNIT=output_unit, FMT="(/,T5,A,/)") &
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' ERROR: failed to close HDF5 dataspace'
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RETURN
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END IF
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! close datatype
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CALL h5tclose_f(type_id, error)
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IF (error < 0) THEN
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WRITE (UNIT=output_unit, FMT="(/,T5,A,/)") &
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' ERROR: failed to close HDF5 datatype'
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RETURN
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END IF
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END SUBROUTINE h5awrite_fixlen_string
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! **************************************************************************************************
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!> \brief Write a boolean attribute
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!> \param loc_id either file id or group id
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!> \param attr_name the name of the attribute
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!> \param attr_data the attribute data, i.e. the logical to write (.true. or .false.)
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! **************************************************************************************************
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SUBROUTINE h5awrite_boolean(loc_id, attr_name, attr_data)
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INTEGER(KIND=hid_t), INTENT(IN) :: loc_id
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CHARACTER(LEN=*), INTENT(IN) :: attr_name
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LOGICAL, INTENT(IN) :: attr_data
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INTEGER :: error, output_unit
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INTEGER(KIND=hid_t) :: attr_id, space_id, type_id
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INTEGER(KIND=size_t) :: enum_size = 1
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INTEGER, TARGET :: attr_data_to_int
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TYPE(c_ptr) :: buffer
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! 8-bit integers in enum bool_type
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! create a scalar dataspace
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CALL h5screate_f(h5s_scalar_f, space_id, error)
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IF (error < 0) THEN
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WRITE (UNIT=output_unit, FMT="(/,T5,A,/)") &
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' ERROR: failed to create HDF5 dataspace'
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RETURN
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END IF
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! create the datatype
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CALL h5tcreate_f(h5t_enum_f, enum_size, type_id, error)
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CALL h5tenum_insert_f(type_id, "FALSE", 0, error)
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CALL h5tenum_insert_f(type_id, "TRUE", 1, error)
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IF (attr_data) THEN
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attr_data_to_int = 1
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ELSE
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attr_data_to_int = 0
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END IF
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! the C pointer to the actual data
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buffer = C_LOC(attr_data_to_int)
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! create the attribute
|
||||
CALL h5acreate_f(loc_id, attr_name, type_id, space_id, attr_id, error)
|
||||
IF (error < 0) THEN
|
||||
WRITE (UNIT=output_unit, FMT="(/,T5,A,/)") &
|
||||
' ERROR: failed to create HDF5 attribute'
|
||||
RETURN
|
||||
END IF
|
||||
|
||||
! write the string attribute to file
|
||||
CALL h5awrite_f(attr_id, type_id, buffer, error)
|
||||
IF (error < 0) THEN
|
||||
WRITE (UNIT=output_unit, FMT="(/,T5,A,/)") &
|
||||
' ERROR: failed to write HDF5 attribute'
|
||||
RETURN
|
||||
END IF
|
||||
|
||||
! close attribute
|
||||
CALL h5aclose_f(attr_id, error)
|
||||
IF (error < 0) THEN
|
||||
WRITE (UNIT=output_unit, FMT="(/,T5,A,/)") &
|
||||
' ERROR: failed to close HDF5 attribute'
|
||||
RETURN
|
||||
END IF
|
||||
|
||||
! close dataspace
|
||||
CALL h5sclose_f(space_id, error)
|
||||
IF (error < 0) THEN
|
||||
WRITE (UNIT=output_unit, FMT="(/,T5,A,/)") &
|
||||
' ERROR: failed to close HDF5 dataspace'
|
||||
RETURN
|
||||
END IF
|
||||
|
||||
! close datatype
|
||||
CALL h5tclose_f(type_id, error)
|
||||
IF (error < 0) THEN
|
||||
WRITE (UNIT=output_unit, FMT="(/,T5,A,/)") &
|
||||
' ERROR: failed to close HDF5 datatype'
|
||||
RETURN
|
||||
END IF
|
||||
|
||||
END SUBROUTINE h5awrite_boolean
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief Write a (scalar) integer attribute
|
||||
!> \param loc_id either file id or group id
|
||||
!> \param attr_name the name of the attribute
|
||||
!> \param attr_data the attribute data, i.e. the integer to write
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE h5awrite_integer_scalar(loc_id, attr_name, attr_data)
|
||||
INTEGER(KIND=hid_t), INTENT(IN) :: loc_id
|
||||
CHARACTER(LEN=*), INTENT(IN) :: attr_name
|
||||
INTEGER, INTENT(IN), TARGET :: attr_data
|
||||
|
||||
INTEGER :: error, output_unit
|
||||
INTEGER(KIND=hid_t) :: attr_id, space_id, type_id
|
||||
TYPE(c_ptr) :: buffer
|
||||
|
||||
! create a scalar dataspace
|
||||
CALL h5screate_f(h5s_scalar_f, space_id, error)
|
||||
IF (error < 0) THEN
|
||||
WRITE (UNIT=output_unit, FMT="(/,T5,A,/)") &
|
||||
' ERROR: failed to create HDF5 dataspace'
|
||||
RETURN
|
||||
END IF
|
||||
|
||||
! the C pointer to the actual data
|
||||
buffer = C_LOC(attr_data)
|
||||
|
||||
! set the type of data
|
||||
type_id = h5t_native_integer
|
||||
|
||||
! create the attribute
|
||||
CALL h5acreate_f(loc_id, attr_name, type_id, space_id, attr_id, error)
|
||||
IF (error < 0) THEN
|
||||
WRITE (UNIT=output_unit, FMT="(/,T5,A,/)") &
|
||||
' ERROR: failed to create HDF5 attribute'
|
||||
RETURN
|
||||
END IF
|
||||
|
||||
! write the string attribute to file
|
||||
CALL h5awrite_f(attr_id, type_id, buffer, error)
|
||||
IF (error < 0) THEN
|
||||
WRITE (UNIT=output_unit, FMT="(/,T5,A,/)") &
|
||||
' ERROR: failed to write HDF5 attribute'
|
||||
RETURN
|
||||
END IF
|
||||
|
||||
! close attribute
|
||||
CALL h5aclose_f(attr_id, error)
|
||||
IF (error < 0) THEN
|
||||
WRITE (UNIT=output_unit, FMT="(/,T5,A,/)") &
|
||||
' ERROR: failed to close HDF5 attribute'
|
||||
RETURN
|
||||
END IF
|
||||
|
||||
! close dataspace
|
||||
CALL h5sclose_f(space_id, error)
|
||||
IF (error < 0) THEN
|
||||
WRITE (UNIT=output_unit, FMT="(/,T5,A,/)") &
|
||||
' ERROR: failed to close HDF5 dataspace'
|
||||
RETURN
|
||||
END IF
|
||||
|
||||
END SUBROUTINE h5awrite_integer_scalar
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief Write a (scalar) double precision attribute
|
||||
!> \param loc_id either file id or group id
|
||||
!> \param attr_name the name of the attribute
|
||||
!> \param attr_data the attribute data, i.e. the double to write
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE h5awrite_double_scalar(loc_id, attr_name, attr_data)
|
||||
INTEGER(KIND=hid_t), INTENT(IN) :: loc_id
|
||||
CHARACTER(LEN=*), INTENT(IN) :: attr_name
|
||||
REAL(KIND=dp), INTENT(IN), TARGET :: attr_data
|
||||
|
||||
INTEGER :: error
|
||||
INTEGER(KIND=hid_t) :: attr_id, space_id, type_id
|
||||
TYPE(c_ptr) :: buffer
|
||||
|
||||
! create a scalar dataspace
|
||||
CALL h5screate_f(h5s_scalar_f, space_id, error)
|
||||
IF (error < 0) CPABORT('ERROR: failed to create HDF5 dataspace')
|
||||
|
||||
! the C pointer to the actual data
|
||||
buffer = C_LOC(attr_data)
|
||||
|
||||
! set the type of data
|
||||
type_id = h5t_native_double
|
||||
|
||||
! create the attribute
|
||||
CALL h5acreate_f(loc_id, attr_name, type_id, space_id, attr_id, error)
|
||||
IF (error < 0) CPABORT('ERROR: failed to create HDF5 attribute')
|
||||
|
||||
! write the string attribute to file
|
||||
CALL h5awrite_f(attr_id, type_id, buffer, error)
|
||||
IF (error < 0) CPABORT('ERROR: failed to write HDF5 attribute')
|
||||
|
||||
! close attribute
|
||||
CALL h5aclose_f(attr_id, error)
|
||||
IF (error < 0) CPABORT('ERROR: failed to close HDF5 attribute')
|
||||
|
||||
! close dataspace
|
||||
CALL h5sclose_f(space_id, error)
|
||||
IF (error < 0) CPABORT('ERROR: failed to close HDF5 dataspace')
|
||||
|
||||
END SUBROUTINE h5awrite_double_scalar
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief Write an array of fixed-length string attribute
|
||||
!> \param loc_id either file id or group id
|
||||
!> \param attr_name the name of the attribute
|
||||
!> \param attr_data the attribute data, i.e. the array of strings
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE h5awrite_string_simple(loc_id, attr_name, attr_data)
|
||||
INTEGER(KIND=hid_t), INTENT(IN) :: loc_id
|
||||
CHARACTER(LEN=*), INTENT(IN) :: attr_name
|
||||
CHARACTER(LEN=*), DIMENSION(:), INTENT(IN), TARGET :: attr_data
|
||||
|
||||
INTEGER :: error
|
||||
INTEGER(KIND=hid_t) :: attr_id, space_id, type_id
|
||||
INTEGER(KIND=hsize_t), DIMENSION(2) :: dims
|
||||
TYPE(c_ptr) :: buffer
|
||||
|
||||
dims(1) = LEN(attr_data(1), kind=hsize_t) ! length of a string entry
|
||||
dims(2) = SIZE(attr_data, kind=hsize_t) ! length of array of strings
|
||||
|
||||
! create a fixed-length string datatype
|
||||
CALL h5tcopy_f(h5t_c_s1, type_id, error)
|
||||
CALL h5tset_cset_f(type_id, h5t_cset_utf8_f, error)
|
||||
CALL h5tset_size_f(type_id, dims(1), error)
|
||||
|
||||
! create a simple dataspace
|
||||
CALL h5screate_simple_f(1, dims(2:2), space_id, error)
|
||||
IF (error < 0) CPABORT('ERROR: failed to create HDF5 dataspace')
|
||||
|
||||
! create the atrtibute
|
||||
CALL h5acreate_f(loc_id, attr_name, type_id, space_id, attr_id, error)
|
||||
IF (error < 0) CPABORT('ERROR: failed to create HDF5 attribute')
|
||||
|
||||
! the actual pointer to be passed
|
||||
buffer = C_LOC(attr_data(1))
|
||||
|
||||
! write the string array attribute to file
|
||||
CALL h5awrite_f(attr_id, type_id, buffer, error)
|
||||
IF (error < 0) CPABORT('ERROR: failed to write HDF5 attribute')
|
||||
|
||||
! close attribute
|
||||
CALL h5aclose_f(attr_id, error)
|
||||
IF (error < 0) CPABORT('ERROR: failed to close HDF5 attribute')
|
||||
|
||||
! close dataspace
|
||||
CALL h5sclose_f(space_id, error)
|
||||
IF (error < 0) CPABORT('ERROR: failed to close HDF5 dataspace')
|
||||
|
||||
! close datatype
|
||||
CALL h5tclose_f(type_id, error)
|
||||
IF (error < 0) CPABORT('ERROR: failed to close HDF5 datatype')
|
||||
|
||||
END SUBROUTINE h5awrite_string_simple
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief Write an array of doubles attribute
|
||||
!> \param loc_id either file id or group id
|
||||
!> \param attr_name the name of the attribute
|
||||
!> \param attr_data the attribute data, i.e. the array of doubles
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE h5awrite_double_simple(loc_id, attr_name, attr_data)
|
||||
INTEGER(KIND=hid_t), INTENT(IN) :: loc_id
|
||||
CHARACTER(LEN=*), INTENT(IN) :: attr_name
|
||||
REAL(KIND=dp), DIMENSION(:), INTENT(IN), TARGET :: attr_data
|
||||
|
||||
INTEGER :: error
|
||||
INTEGER(KIND=hid_t) :: attr_id, space_id, type_id
|
||||
INTEGER(KIND=hsize_t), DIMENSION(1) :: dims
|
||||
TYPE(c_ptr) :: buffer
|
||||
|
||||
dims(1) = SIZE(attr_data, kind=hsize_t) ! length of array of strings
|
||||
|
||||
! set the type of data
|
||||
type_id = h5t_native_double
|
||||
|
||||
! create a simple dataspace
|
||||
CALL h5screate_simple_f(1, dims, space_id, error)
|
||||
IF (error < 0) CPABORT('ERROR: failed to create HDF5 dataspace')
|
||||
|
||||
! create the atrtibute
|
||||
CALL h5acreate_f(loc_id, attr_name, type_id, space_id, attr_id, error)
|
||||
IF (error < 0) CPABORT('ERROR: failed to create HDF5 attribute')
|
||||
|
||||
! the actual pointer to be passed
|
||||
buffer = C_LOC(attr_data(1))
|
||||
|
||||
! write the string array attribute to file
|
||||
CALL h5awrite_f(attr_id, type_id, buffer, error)
|
||||
IF (error < 0) CPABORT('ERROR: failed to write HDF5 attribute')
|
||||
|
||||
! close attribute
|
||||
CALL h5aclose_f(attr_id, error)
|
||||
IF (error < 0) CPABORT('ERROR: failed to close HDF5 attribute')
|
||||
|
||||
! close dataspace
|
||||
CALL h5sclose_f(space_id, error)
|
||||
IF (error < 0) CPABORT('ERROR: failed to close HDF5 dataspace')
|
||||
|
||||
END SUBROUTINE h5awrite_double_simple
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief Write an array of integers attribute
|
||||
!> \param loc_id either file id or group id
|
||||
!> \param attr_name the name of the attribute
|
||||
!> \param attr_data the attribute data, i.e. the array of integers
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE h5awrite_integer_simple(loc_id, attr_name, attr_data)
|
||||
INTEGER(KIND=hid_t), INTENT(IN) :: loc_id
|
||||
CHARACTER(LEN=*), INTENT(IN) :: attr_name
|
||||
INTEGER, DIMENSION(:), INTENT(IN), TARGET :: attr_data
|
||||
|
||||
INTEGER :: error
|
||||
INTEGER(KIND=hid_t) :: attr_id, space_id, type_id
|
||||
INTEGER(KIND=hsize_t), DIMENSION(1) :: dims
|
||||
TYPE(c_ptr) :: buffer
|
||||
|
||||
dims(1) = SIZE(attr_data, kind=hsize_t) ! length of array of strings
|
||||
|
||||
! set the type of data
|
||||
type_id = h5t_native_integer
|
||||
|
||||
! create a simple dataspace
|
||||
CALL h5screate_simple_f(1, dims, space_id, error)
|
||||
IF (error < 0) CPABORT('ERROR: failed to create HDF5 dataspace')
|
||||
|
||||
! create the atrtibute
|
||||
CALL h5acreate_f(loc_id, attr_name, type_id, space_id, attr_id, error)
|
||||
IF (error < 0) CPABORT('ERROR: failed to create HDF5 attribute')
|
||||
|
||||
! the actual pointer to be passed
|
||||
buffer = C_LOC(attr_data(1))
|
||||
|
||||
! write the string array attribute to file
|
||||
CALL h5awrite_f(attr_id, type_id, buffer, error)
|
||||
IF (error < 0) CPABORT('ERROR: failed to write HDF5 attribute')
|
||||
|
||||
! close attribute
|
||||
CALL h5aclose_f(attr_id, error)
|
||||
IF (error < 0) CPABORT('ERROR: failed to close HDF5 attribute')
|
||||
|
||||
! close dataspace
|
||||
CALL h5sclose_f(space_id, error)
|
||||
IF (error < 0) CPABORT('ERROR: failed to close HDF5 dataspace')
|
||||
|
||||
END SUBROUTINE h5awrite_integer_simple
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief Write a dataset containing an array of doubles
|
||||
!> \param loc_id either file id or group id
|
||||
!> \param dset_name the name of the dataset
|
||||
!> \param dset_data the dataset data, i.e. the array of doubles
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE h5dwrite_double_simple(loc_id, dset_name, dset_data)
|
||||
INTEGER(KIND=hid_t), INTENT(IN) :: loc_id
|
||||
CHARACTER(LEN=*), INTENT(IN) :: dset_name
|
||||
REAL(KIND=dp), DIMENSION(:), INTENT(IN), TARGET :: dset_data
|
||||
|
||||
INTEGER :: error
|
||||
INTEGER(KIND=hid_t) :: dset_id, space_id, type_id
|
||||
INTEGER(KIND=hsize_t), DIMENSION(1) :: dims
|
||||
TYPE(c_ptr) :: buffer
|
||||
|
||||
dims(1) = SIZE(dset_data, kind=hsize_t) ! length of array
|
||||
|
||||
! set the type of data
|
||||
type_id = h5t_native_double
|
||||
|
||||
! create a simple dataspace
|
||||
CALL h5screate_simple_f(1, dims, space_id, error)
|
||||
IF (error < 0) CPABORT('ERROR: failed to create HDF5 dataspace')
|
||||
|
||||
! create the dataset
|
||||
CALL h5dcreate_f(loc_id, dset_name, type_id, space_id, dset_id, error)
|
||||
IF (error < 0) CPABORT('ERROR: failed to create HDF5 dataset')
|
||||
|
||||
! the actual pointer to be passed
|
||||
buffer = C_LOC(dset_data(1))
|
||||
|
||||
! write the string array attribute to file
|
||||
CALL h5dwrite_f(dset_id, type_id, buffer, error)
|
||||
IF (error < 0) CPABORT('ERROR: failed to write HDF5 dataset')
|
||||
|
||||
! close dataset
|
||||
CALL h5dclose_f(dset_id, error)
|
||||
IF (error < 0) CPABORT('ERROR: failed to close HDF5 dataset')
|
||||
|
||||
! close dataspace
|
||||
CALL h5sclose_f(space_id, error)
|
||||
IF (error < 0) CPABORT('ERROR: failed to close HDF5 dataspace')
|
||||
|
||||
END SUBROUTINE h5dwrite_double_simple
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief Read a dataset containing an array of doubles
|
||||
!> \param loc_id either file id or group id
|
||||
!> \param dset_name the name of the dataset
|
||||
!> \param dset_data where the read dataset data will be written
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE h5dread_double_simple(loc_id, dset_name, dset_data)
|
||||
INTEGER(KIND=hid_t), INTENT(IN) :: loc_id
|
||||
CHARACTER(LEN=*), INTENT(IN) :: dset_name
|
||||
REAL(KIND=dp), DIMENSION(:), INTENT(OUT) :: dset_data
|
||||
|
||||
INTEGER :: error
|
||||
INTEGER(KIND=hid_t) :: dset_id, npoints, space_id, type_id
|
||||
INTEGER(KIND=hsize_t), DIMENSION(1) :: dims
|
||||
|
||||
dims(1) = SIZE(dset_data, kind=hsize_t) ! length of array
|
||||
|
||||
! set the type of data
|
||||
type_id = h5t_native_double
|
||||
|
||||
! open the dataset
|
||||
CALL h5dopen_f(loc_id, dset_name, dset_id, error)
|
||||
IF (error < 0) CPABORT('ERROR: failed to open HDF5 dataset')
|
||||
|
||||
! get information on the dataspace
|
||||
CALL h5dget_space_f(dset_id, space_id, error)
|
||||
IF (error < 0) CPABORT('ERROR: failed to fetch HDF5 dataspace info')
|
||||
|
||||
! get dataspace dims
|
||||
CALL h5sget_simple_extent_npoints_f(space_id, npoints, error)
|
||||
IF (error < 0) CPABORT('ERROR: failed to fetch HDF5 dataspace dimension')
|
||||
|
||||
! read the data
|
||||
CALL h5dread_f(dset_id, type_id, dset_data, dims, error)
|
||||
IF (error < 0) CPABORT('ERROR: failed to read HDF5 dataset')
|
||||
|
||||
! close dataset
|
||||
CALL h5dclose_f(dset_id, error)
|
||||
IF (error < 0) CPABORT('ERROR: failed to close HDF5 dataset')
|
||||
|
||||
! close dataspace
|
||||
CALL h5sclose_f(space_id, error)
|
||||
IF (error < 0) CPABORT('ERROR: failed to close HDF5 dataspace')
|
||||
|
||||
END SUBROUTINE h5dread_double_simple
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief Read an attribute containing a scalar double
|
||||
!> \param loc_id either file id or group id
|
||||
!> \param attr_name ...
|
||||
!> \param attr_data ...
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE h5aread_double_scalar(loc_id, attr_name, attr_data)
|
||||
INTEGER(KIND=hid_t), INTENT(IN) :: loc_id
|
||||
CHARACTER(LEN=*), INTENT(IN) :: attr_name
|
||||
REAL(KIND=dp), INTENT(OUT), TARGET :: attr_data
|
||||
|
||||
INTEGER :: error
|
||||
INTEGER(KIND=hid_t) :: attr_id, type_id
|
||||
TYPE(c_ptr) :: buffer
|
||||
|
||||
! set the type of data
|
||||
type_id = h5t_native_double
|
||||
|
||||
! open the attribute
|
||||
CALL h5aopen_f(loc_id, attr_name, attr_id, error)
|
||||
IF (error < 0) CPABORT('ERROR: failed to open HDF5 attribute')
|
||||
|
||||
buffer = C_LOC(attr_data)
|
||||
! read the data
|
||||
CALL h5aread_f(attr_id, type_id, buffer, error)
|
||||
IF (error < 0) CPABORT('ERROR: failed to read HDF5 attribute')
|
||||
|
||||
! close the attribute
|
||||
CALL h5aclose_f(attr_id, error)
|
||||
IF (error < 0) CPABORT('ERROR: failed to close HDF5 attribute')
|
||||
|
||||
END SUBROUTINE h5aread_double_scalar
|
||||
|
||||
END MODULE hdf5_wrapper
|
||||
|
|
@ -1097,11 +1097,15 @@ MODULE input_constants
|
|||
do_lri_opt_coeff = 1, &
|
||||
do_lri_opt_exps = 2
|
||||
|
||||
! Active smape model parameters
|
||||
! Active space model parameters
|
||||
INTEGER, PARAMETER, PUBLIC :: hf_model = 100, &
|
||||
rsdft_model = 101, &
|
||||
dmft_model = 102
|
||||
|
||||
! Active space external solvers
|
||||
INTEGER, PARAMETER, PUBLIC :: no_solver = 200, &
|
||||
qiskit_solver = 201
|
||||
|
||||
! callgraph parameters
|
||||
INTEGER, PARAMETER, PUBLIC :: callgraph_none = 0, &
|
||||
callgraph_master = 1, &
|
||||
|
|
|
|||
|
|
@ -74,11 +74,11 @@ MODULE input_cp2k_dft
|
|||
jacobian_fd1_central, jacobian_fd2, jacobian_fd2_backward, kg_color_dsatur, &
|
||||
kg_color_greedy, kg_tnadd_atomic, kg_tnadd_embed, kg_tnadd_embed_ri, kg_tnadd_none, &
|
||||
ls_2pnt, ls_3pnt, ls_gold, ls_none, manual_selection, mao_basis_ext, mao_basis_orb, &
|
||||
mao_basis_prim, mao_projection, mopac_guess, no_excitations, no_guess, numerical, oe_gllb, &
|
||||
oe_lb, oe_none, oe_saop, oe_sic, orb_dx2, orb_dxy, orb_dy2, orb_dyz, orb_dz2, orb_dzx, &
|
||||
orb_px, orb_py, orb_pz, orb_s, ot_algo_irac, ot_algo_taylor_or_diag, ot_chol_irac, &
|
||||
ot_lwdn_irac, ot_mini_broyden, ot_mini_cg, ot_mini_diis, ot_mini_sd, ot_poly_irac, &
|
||||
ot_precond_full_all, ot_precond_full_kinetic, ot_precond_full_single, &
|
||||
mao_basis_prim, mao_projection, mopac_guess, no_excitations, no_guess, no_solver, &
|
||||
numerical, oe_gllb, oe_lb, oe_none, oe_saop, oe_sic, orb_dx2, orb_dxy, orb_dy2, orb_dyz, &
|
||||
orb_dz2, orb_dzx, orb_px, orb_py, orb_pz, orb_s, ot_algo_irac, ot_algo_taylor_or_diag, &
|
||||
ot_chol_irac, ot_lwdn_irac, ot_mini_broyden, ot_mini_cg, ot_mini_diis, ot_mini_sd, &
|
||||
ot_poly_irac, ot_precond_full_all, ot_precond_full_kinetic, ot_precond_full_single, &
|
||||
ot_precond_full_single_inverse, ot_precond_none, ot_precond_s_inverse, &
|
||||
ot_precond_solver_default, ot_precond_solver_direct, ot_precond_solver_inv_chol, &
|
||||
ot_precond_solver_update, outer_scf_basis_center_opt, outer_scf_becke_constraint, &
|
||||
|
|
@ -87,9 +87,9 @@ MODULE input_cp2k_dft
|
|||
outer_scf_optimizer_diis, outer_scf_optimizer_newton, outer_scf_optimizer_newton_ls, &
|
||||
outer_scf_optimizer_none, outer_scf_optimizer_sd, outer_scf_optimizer_secant, &
|
||||
outer_scf_s2_constraint, plus_u_lowdin, plus_u_mulliken, plus_u_mulliken_charges, &
|
||||
radius_covalent, radius_default, radius_single, radius_user, radius_vdw, random_guess, &
|
||||
real_time_propagation, ref_charge_atomic, ref_charge_mulliken, rel_dkh, rel_none, &
|
||||
rel_pot_erfc, rel_pot_full, rel_sczora_mp, rel_trans_atom, rel_trans_full, &
|
||||
qiskit_solver, radius_covalent, radius_default, radius_single, radius_user, radius_vdw, &
|
||||
random_guess, real_time_propagation, ref_charge_atomic, ref_charge_mulliken, rel_dkh, &
|
||||
rel_none, rel_pot_erfc, rel_pot_full, rel_sczora_mp, rel_trans_atom, rel_trans_full, &
|
||||
rel_trans_molecule, rel_zora, rel_zora_full, rel_zora_mp, restart_guess, rsdft_model, &
|
||||
sccs_andreussi, sccs_derivative_cd3, sccs_derivative_cd5, sccs_derivative_cd7, &
|
||||
sccs_derivative_fft, sccs_fattebert_gygi, shape_function_density, shape_function_gaussian, &
|
||||
|
|
@ -510,6 +510,10 @@ CONTAINS
|
|||
CALL section_add_subsection(section, subsection)
|
||||
CALL section_release(subsection)
|
||||
|
||||
CALL create_active_space_section(subsection)
|
||||
CALL section_add_subsection(section, subsection)
|
||||
CALL section_release(subsection)
|
||||
|
||||
END SUBROUTINE create_dft_section
|
||||
|
||||
! **************************************************************************************************
|
||||
|
|
@ -1078,10 +1082,6 @@ CONTAINS
|
|||
CALL section_add_subsection(section, subsection)
|
||||
CALL section_release(subsection)
|
||||
|
||||
CALL create_active_space_section(subsection)
|
||||
CALL section_add_subsection(section, subsection)
|
||||
CALL section_release(subsection)
|
||||
|
||||
CALL section_create(subsection, __LOCATION__, name="GAPW", &
|
||||
description="Controls the printing of some gapw related information (debug).", &
|
||||
n_keywords=0, n_subsections=1, repeats=.FALSE.)
|
||||
|
|
@ -9054,24 +9054,9 @@ CONTAINS
|
|||
CALL section_add_keyword(section, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
|
||||
CALL keyword_create(keyword, __LOCATION__, name="INACTIVE_ELECTRONS", &
|
||||
description="The number of inactive electrons in the CAS space", &
|
||||
usage="INACTIVE_ELECTRONS 2 {2}", n_var=-1, default_i_vals=(/-1, -1/), &
|
||||
type_of_var=integer_t)
|
||||
CALL section_add_keyword(section, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
|
||||
CALL keyword_create(keyword, __LOCATION__, name="ACTIVE_ORBITALS", &
|
||||
description="The number of active orbitals defining the CAS space.", &
|
||||
usage="ACTIVE_ORBITALS 2 {2}", n_var=-1, default_i_vals=(/-1, -1/), &
|
||||
type_of_var=integer_t)
|
||||
CALL section_add_keyword(section, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
|
||||
CALL keyword_create(keyword, __LOCATION__, name="INACTIVE_ORBITALS", &
|
||||
description="The number of nactive orbitals.", &
|
||||
usage="INACTIVE_ORBITALS 2 {2}", n_var=-1, default_i_vals=(/-1, -1/), &
|
||||
type_of_var=integer_t)
|
||||
usage="ACTIVE_ORBITALS 2", n_var=1, default_i_val=-1, type_of_var=integer_t)
|
||||
CALL section_add_keyword(section, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
|
||||
|
|
@ -9122,16 +9107,42 @@ CONTAINS
|
|||
CALL section_add_keyword(section, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
|
||||
CALL keyword_create(keyword, __LOCATION__, name="READ_P_ACTIVE", &
|
||||
description="Active density matrix must be read", &
|
||||
CALL keyword_create(keyword, __LOCATION__, name="SCF_EMBEDDING", &
|
||||
description="Whether to turn on the self-consistent embedding scheme", &
|
||||
default_l_val=.FALSE., lone_keyword_l_val=.FALSE.)
|
||||
CALL section_add_keyword(section, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
|
||||
CALL keyword_create(keyword, __LOCATION__, name="P_ACTIVE_FILE_NAME", &
|
||||
description="Name of the active DM file, may include a path", &
|
||||
usage="P_ACTIVE_FILE_NAME <FILENAME>", &
|
||||
type_of_var=lchar_t, repeats=.FALSE.)
|
||||
CALL keyword_create(keyword, __LOCATION__, name="QCSCHEMA", &
|
||||
description="Name of the QCSchema file, may include a path", &
|
||||
usage="QCSCHEMA <FILENAME>", &
|
||||
type_of_var=lchar_t, repeats=.FALSE., &
|
||||
default_lc_val="")
|
||||
CALL section_add_keyword(section, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
|
||||
CALL keyword_create(keyword, __LOCATION__, name="AS_SOLVER", &
|
||||
description="The external active space solver for the embedding approach", &
|
||||
usage="AS_SOLVER QISKIT", &
|
||||
default_i_val=no_solver, &
|
||||
enum_c_vals=s2a("NONE", "QISKIT"), &
|
||||
enum_i_vals=(/no_solver, qiskit_solver/), &
|
||||
enum_desc=s2a("NO solver, used to produce FCIDUMP/QCSchema files", &
|
||||
"QISKIT active space solver"))
|
||||
CALL section_add_keyword(section, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
|
||||
CALL keyword_create(keyword, __LOCATION__, name="EPS_ITER", &
|
||||
description="Energy convergence threshold of the DFT embedding scheme.", &
|
||||
usage="EPS_ITER 1.0E-6 ", type_of_var=real_t, &
|
||||
default_r_val=1.0E-6_dp)
|
||||
CALL section_add_keyword(section, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
|
||||
CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
|
||||
description="Max number of iterations for the DFT embedding scheme.", &
|
||||
usage="MAX_ITER 50", type_of_var=integer_t, &
|
||||
default_i_val=50)
|
||||
CALL section_add_keyword(section, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
|
||||
|
|
@ -9151,8 +9162,50 @@ CONTAINS
|
|||
CALL section_add_subsection(section, subsection)
|
||||
CALL section_release(subsection)
|
||||
|
||||
CALL create_socket_section(subsection)
|
||||
CALL section_add_subsection(section, subsection)
|
||||
CALL section_release(subsection)
|
||||
|
||||
END SUBROUTINE create_active_space_section
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param section ...
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE create_socket_section(section)
|
||||
TYPE(section_type), POINTER :: section
|
||||
|
||||
TYPE(keyword_type), POINTER :: keyword
|
||||
|
||||
CPASSERT(.NOT. ASSOCIATED(section))
|
||||
CALL section_create(section, __LOCATION__, name="SOCKET", &
|
||||
description="Parameters to set up the socket communicating to the external active space solver.", &
|
||||
n_keywords=3, n_subsections=0, repeats=.FALSE.)
|
||||
|
||||
NULLIFY (keyword)
|
||||
CALL keyword_create(keyword, __LOCATION__, name="UNIX", &
|
||||
description="Use a UNIX socket rather than an INET socket.", &
|
||||
usage="unix LOGICAL", &
|
||||
default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
|
||||
CALL section_add_keyword(section, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
|
||||
CALL keyword_create(keyword, __LOCATION__, name="PORT", &
|
||||
description="Port number for the socket client.", &
|
||||
usage="port <INTEGER>", &
|
||||
default_i_val=12345)
|
||||
CALL section_add_keyword(section, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
|
||||
CALL keyword_create(keyword, __LOCATION__, name="HOST", &
|
||||
description="Host name for the socket client.", &
|
||||
usage="host <HOSTNAME>", &
|
||||
default_c_val="embedding_socket")
|
||||
CALL section_add_keyword(section, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
|
||||
END SUBROUTINE create_socket_section
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param section ...
|
||||
|
|
@ -9228,7 +9281,7 @@ CONTAINS
|
|||
enum_i_vals=(/eri_method_full_gpw, eri_method_gpw_ht/), &
|
||||
enum_desc=s2a("Use the GPW approach with MOs", &
|
||||
"Use the GPW approach for half-transformed MO ERIs"), &
|
||||
default_i_val=eri_method_gpw_ht)
|
||||
default_i_val=eri_method_full_gpw)
|
||||
CALL section_add_keyword(section, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
|
||||
|
|
@ -9251,7 +9304,7 @@ CONTAINS
|
|||
CALL keyword_create(keyword, __LOCATION__, name="OPERATOR_PARAMETER", &
|
||||
description="Range parameter for ERI operator.", &
|
||||
usage="OPERATOR_PARAMETER 4.0", type_of_var=real_t, &
|
||||
default_r_val=8.0_dp)
|
||||
default_r_val=0.5_dp)
|
||||
CALL section_add_keyword(section, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
|
||||
|
|
|
|||
314
src/ipi_driver.F
314
src/ipi_driver.F
|
|
@ -12,39 +12,45 @@
|
|||
!> \author Michele Ceriotti 03.2012
|
||||
! **************************************************************************************************
|
||||
MODULE ipi_driver
|
||||
USE ISO_C_BINDING, ONLY: C_CHAR,&
|
||||
C_DOUBLE,&
|
||||
C_INT,&
|
||||
C_LOC,&
|
||||
C_NULL_CHAR,&
|
||||
C_PTR
|
||||
USE bibliography, ONLY: Ceriotti2014,&
|
||||
Kapil2016,&
|
||||
cite_reference
|
||||
USE cell_methods, ONLY: cell_create,&
|
||||
init_cell
|
||||
USE cell_types, ONLY: cell_release,&
|
||||
cell_type
|
||||
USE cp_external_control, ONLY: external_control
|
||||
USE cp_log_handling, ONLY: cp_logger_get_default_io_unit
|
||||
USE cp_subsys_types, ONLY: cp_subsys_get,&
|
||||
cp_subsys_set,&
|
||||
cp_subsys_type
|
||||
USE force_env_methods, ONLY: force_env_calc_energy_force
|
||||
USE force_env_types, ONLY: force_env_get,&
|
||||
force_env_type
|
||||
USE global_types, ONLY: global_environment_type
|
||||
USE input_section_types, ONLY: section_vals_get_subs_vals,&
|
||||
section_vals_type,&
|
||||
section_vals_val_get
|
||||
USE kinds, ONLY: default_path_length,&
|
||||
default_string_length,&
|
||||
dp,&
|
||||
int_4
|
||||
USE message_passing, ONLY: mp_para_env_type,&
|
||||
mp_request_type,&
|
||||
mp_testany
|
||||
USE virial_types, ONLY: virial_type
|
||||
USE ISO_C_BINDING, ONLY: C_CHAR, &
|
||||
C_DOUBLE, &
|
||||
C_INT, &
|
||||
C_LOC, &
|
||||
C_NULL_CHAR, &
|
||||
C_PTR
|
||||
USE bibliography, ONLY: Ceriotti2014, &
|
||||
Kapil2016, &
|
||||
cite_reference
|
||||
USE cell_methods, ONLY: cell_create, &
|
||||
init_cell
|
||||
USE cell_types, ONLY: cell_release, &
|
||||
cell_type
|
||||
USE cp_external_control, ONLY: external_control
|
||||
USE cp_log_handling, ONLY: cp_logger_get_default_io_unit
|
||||
USE cp_subsys_types, ONLY: cp_subsys_get, &
|
||||
cp_subsys_set, &
|
||||
cp_subsys_type
|
||||
USE force_env_methods, ONLY: force_env_calc_energy_force
|
||||
USE force_env_types, ONLY: force_env_get, &
|
||||
force_env_type
|
||||
USE global_types, ONLY: global_environment_type
|
||||
USE input_section_types, ONLY: section_vals_get_subs_vals, &
|
||||
section_vals_type, &
|
||||
section_vals_val_get
|
||||
USE kinds, ONLY: default_path_length, &
|
||||
default_string_length, &
|
||||
dp, &
|
||||
int_4
|
||||
USE message_passing, ONLY: mp_para_env_type, &
|
||||
mp_request_type, &
|
||||
mp_testany
|
||||
#ifndef __NO_SOCKETS
|
||||
USE sockets_interface, ONLY: writebuffer, &
|
||||
readbuffer, &
|
||||
open_connect_socket, &
|
||||
uwait
|
||||
#endif
|
||||
USE virial_types, ONLY: virial_type
|
||||
#include "./base/base_uses.f90"
|
||||
|
||||
IMPLICIT NONE
|
||||
|
|
@ -55,244 +61,8 @@ MODULE ipi_driver
|
|||
|
||||
PUBLIC :: run_driver
|
||||
|
||||
#ifndef __NO_IPI_DRIVER
|
||||
INTERFACE writebuffer
|
||||
MODULE PROCEDURE writebuffer_s, &
|
||||
writebuffer_d, writebuffer_dv, &
|
||||
writebuffer_i
|
||||
|
||||
END INTERFACE
|
||||
|
||||
INTERFACE readbuffer
|
||||
MODULE PROCEDURE readbuffer_s, &
|
||||
readbuffer_dv, readbuffer_d, &
|
||||
readbuffer_i
|
||||
|
||||
END INTERFACE
|
||||
|
||||
INTERFACE
|
||||
SUBROUTINE uwait(sec) BIND(C, NAME="uwait")
|
||||
USE ISO_C_BINDING, ONLY: C_DOUBLE
|
||||
REAL(C_DOUBLE) :: sec
|
||||
|
||||
END SUBROUTINE
|
||||
END INTERFACE
|
||||
|
||||
INTERFACE
|
||||
SUBROUTINE open_socket(psockfd, inet, port, host) BIND(C)
|
||||
IMPORT
|
||||
INTEGER(KIND=C_INT) :: psockfd, inet, port
|
||||
CHARACTER(KIND=C_CHAR), DIMENSION(*) :: host
|
||||
|
||||
END SUBROUTINE open_socket
|
||||
|
||||
SUBROUTINE writebuffer_csocket(psockfd, pdata, plen) BIND(C, name="writebuffer")
|
||||
IMPORT
|
||||
INTEGER(KIND=C_INT) :: psockfd
|
||||
TYPE(C_PTR), VALUE :: pdata
|
||||
INTEGER(KIND=C_INT) :: plen
|
||||
|
||||
END SUBROUTINE writebuffer_csocket
|
||||
|
||||
SUBROUTINE readbuffer_csocket(psockfd, pdata, plen) BIND(C, name="readbuffer")
|
||||
IMPORT
|
||||
INTEGER(KIND=C_INT) :: psockfd
|
||||
TYPE(C_PTR), VALUE :: pdata
|
||||
INTEGER(KIND=C_INT) :: plen
|
||||
|
||||
END SUBROUTINE readbuffer_csocket
|
||||
END INTERFACE
|
||||
#endif
|
||||
|
||||
CONTAINS
|
||||
|
||||
#ifndef __NO_IPI_DRIVER
|
||||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param psockfd ...
|
||||
!> \param fdata ...
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE writebuffer_d(psockfd, fdata)
|
||||
INTEGER, INTENT(IN) :: psockfd
|
||||
REAL(KIND=dp), INTENT(IN) :: fdata
|
||||
|
||||
CHARACTER(len=*), PARAMETER :: routineN = 'writebuffer_d'
|
||||
|
||||
INTEGER :: handle
|
||||
REAL(KIND=C_DOUBLE), TARGET :: cdata
|
||||
|
||||
CALL timeset(routineN, handle)
|
||||
|
||||
cdata = fdata
|
||||
CALL writebuffer_csocket(psockfd, c_loc(cdata), 8)
|
||||
|
||||
CALL timestop(handle)
|
||||
END SUBROUTINE
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param psockfd ...
|
||||
!> \param fdata ...
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE writebuffer_i(psockfd, fdata)
|
||||
INTEGER, INTENT(IN) :: psockfd, fdata
|
||||
|
||||
CHARACTER(len=*), PARAMETER :: routineN = 'writebuffer_i'
|
||||
|
||||
INTEGER :: handle
|
||||
INTEGER(KIND=C_INT), TARGET :: cdata
|
||||
|
||||
CALL timeset(routineN, handle)
|
||||
|
||||
cdata = fdata
|
||||
CALL writebuffer_csocket(psockfd, c_loc(cdata), 4)
|
||||
|
||||
CALL timestop(handle)
|
||||
END SUBROUTINE
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param psockfd ...
|
||||
!> \param fstring ...
|
||||
!> \param plen ...
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE writebuffer_s(psockfd, fstring, plen)
|
||||
INTEGER, INTENT(IN) :: psockfd
|
||||
CHARACTER(LEN=*), INTENT(IN) :: fstring
|
||||
INTEGER, INTENT(IN) :: plen
|
||||
|
||||
CHARACTER(len=*), PARAMETER :: routineN = 'writebuffer_s'
|
||||
|
||||
INTEGER :: handle, i
|
||||
CHARACTER(LEN=1, KIND=C_CHAR), TARGET :: cstring(plen)
|
||||
|
||||
CALL timeset(routineN, handle)
|
||||
|
||||
DO i = 1, plen
|
||||
cstring(i) = fstring(i:i)
|
||||
END DO
|
||||
CALL writebuffer_csocket(psockfd, c_loc(cstring(1)), plen)
|
||||
|
||||
CALL timestop(handle)
|
||||
|
||||
END SUBROUTINE
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param psockfd ...
|
||||
!> \param fdata ...
|
||||
!> \param plen ...
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE writebuffer_dv(psockfd, fdata, plen)
|
||||
INTEGER, INTENT(IN) :: psockfd, plen
|
||||
REAL(KIND=dp), INTENT(IN), TARGET :: fdata(plen)
|
||||
|
||||
CHARACTER(len=*), PARAMETER :: routineN = 'writebuffer_dv'
|
||||
|
||||
INTEGER :: handle
|
||||
|
||||
CALL timeset(routineN, handle)
|
||||
|
||||
CALL writebuffer_csocket(psockfd, c_loc(fdata(1)), 8*plen)
|
||||
|
||||
CALL timestop(handle)
|
||||
END SUBROUTINE
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param psockfd ...
|
||||
!> \param fdata ...
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE readbuffer_d(psockfd, fdata)
|
||||
INTEGER, INTENT(IN) :: psockfd
|
||||
REAL(KIND=dp), INTENT(OUT) :: fdata
|
||||
|
||||
CHARACTER(len=*), PARAMETER :: routineN = 'readbuffer_d'
|
||||
|
||||
INTEGER :: handle
|
||||
REAL(KIND=C_DOUBLE), TARGET :: cdata
|
||||
|
||||
CALL timeset(routineN, handle)
|
||||
|
||||
CALL readbuffer_csocket(psockfd, c_loc(cdata), 8)
|
||||
fdata = cdata
|
||||
|
||||
CALL timestop(handle)
|
||||
END SUBROUTINE
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param psockfd ...
|
||||
!> \param fdata ...
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE readbuffer_i(psockfd, fdata)
|
||||
INTEGER, INTENT(IN) :: psockfd
|
||||
INTEGER, INTENT(OUT) :: fdata
|
||||
|
||||
CHARACTER(len=*), PARAMETER :: routineN = 'readbuffer_i'
|
||||
|
||||
INTEGER :: handle
|
||||
INTEGER(KIND=C_INT), TARGET :: cdata
|
||||
|
||||
CALL timeset(routineN, handle)
|
||||
|
||||
CALL readbuffer_csocket(psockfd, c_loc(cdata), 4)
|
||||
fdata = cdata
|
||||
|
||||
CALL timestop(handle)
|
||||
END SUBROUTINE
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param psockfd ...
|
||||
!> \param fstring ...
|
||||
!> \param plen ...
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE readbuffer_s(psockfd, fstring, plen)
|
||||
INTEGER, INTENT(IN) :: psockfd
|
||||
CHARACTER(LEN=*), INTENT(OUT) :: fstring
|
||||
INTEGER, INTENT(IN) :: plen
|
||||
|
||||
CHARACTER(len=*), PARAMETER :: routineN = 'readbuffer_s'
|
||||
|
||||
INTEGER :: handle, i
|
||||
CHARACTER(LEN=1, KIND=C_CHAR), TARGET :: cstring(plen)
|
||||
|
||||
CALL timeset(routineN, handle)
|
||||
|
||||
CALL readbuffer_csocket(psockfd, c_loc(cstring(1)), plen)
|
||||
fstring = ""
|
||||
DO i = 1, plen
|
||||
fstring(i:i) = cstring(i)
|
||||
END DO
|
||||
|
||||
CALL timestop(handle)
|
||||
|
||||
END SUBROUTINE
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param psockfd ...
|
||||
!> \param fdata ...
|
||||
!> \param plen ...
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE readbuffer_dv(psockfd, fdata, plen)
|
||||
INTEGER, INTENT(IN) :: psockfd, plen
|
||||
REAL(KIND=dp), INTENT(OUT), TARGET :: fdata(plen)
|
||||
|
||||
CHARACTER(len=*), PARAMETER :: routineN = 'readbuffer_dv'
|
||||
|
||||
INTEGER :: handle
|
||||
|
||||
CALL timeset(routineN, handle)
|
||||
|
||||
CALL readbuffer_csocket(psockfd, c_loc(fdata(1)), 8*plen)
|
||||
|
||||
CALL timestop(handle)
|
||||
|
||||
END SUBROUTINE
|
||||
#endif
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param force_env ...
|
||||
|
|
@ -308,10 +78,10 @@ CONTAINS
|
|||
|
||||
CHARACTER(len=*), PARAMETER :: routineN = 'run_driver'
|
||||
|
||||
#ifdef __NO_IPI_DRIVER
|
||||
#ifdef __NO_SOCKETS
|
||||
INTEGER :: handle
|
||||
CALL timeset(routineN, handle)
|
||||
CPABORT("CP2K was compiled with the __NO_IPI_DRIVER option!")
|
||||
CPABORT("CP2K was compiled with the __NO_SOCKETS option!")
|
||||
MARK_USED(globenv)
|
||||
MARK_USED(force_env)
|
||||
#else
|
||||
|
|
@ -374,7 +144,7 @@ CONTAINS
|
|||
END IF
|
||||
|
||||
c_hostname = TRIM(drv_hostname)//C_NULL_CHAR
|
||||
IF (ionode) CALL open_socket(socket, i_drv_unix, drv_port, c_hostname)
|
||||
IF (ionode) CALL open_connect_socket(socket, i_drv_unix, drv_port, c_hostname)
|
||||
|
||||
NULLIFY (wait_msg)
|
||||
ALLOCATE (wait_msg(1))
|
||||
|
|
|
|||
1036
src/qcschema.F
Normal file
1036
src/qcschema.F
Normal file
File diff suppressed because it is too large
Load diff
File diff suppressed because it is too large
Load diff
|
|
@ -73,31 +73,34 @@ MODULE qs_active_space_types
|
|||
END TYPE eri_type_eri_element_func
|
||||
|
||||
TYPE active_space_type
|
||||
INTEGER :: nelec_active = 0
|
||||
INTEGER, POINTER, DIMENSION(:, :) :: active_orbitals => NULL()
|
||||
INTEGER, POINTER, DIMENSION(:, :) :: inactive_orbitals => NULL()
|
||||
INTEGER :: nelec_inactive = 0
|
||||
INTEGER, DIMENSION(2) :: nelec_inactive_spinwise = 0
|
||||
INTEGER, DIMENSION(2) :: nelec_total = 0
|
||||
INTEGER :: multiplicity = 0
|
||||
INTEGER :: nspins = 0
|
||||
LOGICAL :: molecule = .FALSE.
|
||||
INTEGER :: model = 0
|
||||
REAL(KIND=dp) :: energy_total = 0.0_dp
|
||||
REAL(KIND=dp) :: energy_ref = 0.0_dp
|
||||
REAL(KIND=dp) :: energy_inactive = 0.0_dp
|
||||
REAL(KIND=dp) :: energy_active = 0.0_dp
|
||||
LOGICAL :: read_p_act = .FALSE.
|
||||
CHARACTER(LEN=default_path_length) :: p_act_filename = ""
|
||||
TYPE(mo_set_type), DIMENSION(:), POINTER :: mos_active => NULL()
|
||||
TYPE(mo_set_type), DIMENSION(:), POINTER :: mos_inactive => NULL()
|
||||
TYPE(eri_type) :: eri = eri_type()
|
||||
TYPE(cp_fm_type), DIMENSION(:), POINTER :: p_active => NULL()
|
||||
TYPE(cp_fm_type), DIMENSION(:), POINTER :: ks_sub => NULL()
|
||||
TYPE(cp_fm_type), DIMENSION(:), POINTER :: vxc_sub => NULL()
|
||||
TYPE(cp_fm_type), DIMENSION(:), POINTER :: h_sub => NULL()
|
||||
TYPE(cp_fm_type), DIMENSION(:), POINTER :: fock_sub => NULL()
|
||||
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: pmat_inactive => NULL()
|
||||
INTEGER :: nelec_active = 0
|
||||
INTEGER :: nelec_inactive = 0
|
||||
INTEGER :: nelec_total = 0
|
||||
INTEGER, POINTER, DIMENSION(:, :) :: active_orbitals => NULL()
|
||||
INTEGER, POINTER, DIMENSION(:, :) :: inactive_orbitals => NULL()
|
||||
INTEGER :: nmo_active = 0
|
||||
INTEGER :: nmo_inactive = 0
|
||||
INTEGER :: multiplicity = 0
|
||||
INTEGER :: nspins = 0
|
||||
LOGICAL :: molecule = .FALSE.
|
||||
INTEGER :: model = 0
|
||||
REAL(KIND=dp) :: energy_total = 0.0_dp
|
||||
REAL(KIND=dp) :: energy_ref = 0.0_dp
|
||||
REAL(KIND=dp) :: energy_inactive = 0.0_dp
|
||||
REAL(KIND=dp) :: energy_active = 0.0_dp
|
||||
LOGICAL :: do_scf_embedding = .FALSE.
|
||||
LOGICAL :: qcschema = .FALSE.
|
||||
LOGICAL :: fcidump = .FALSE.
|
||||
CHARACTER(LEN=default_path_length) :: qcschema_filename = ''
|
||||
TYPE(eri_type) :: eri = eri_type()
|
||||
TYPE(mo_set_type), DIMENSION(:), POINTER :: mos_active => NULL()
|
||||
TYPE(mo_set_type), DIMENSION(:), POINTER :: mos_inactive => NULL()
|
||||
TYPE(cp_fm_type), DIMENSION(:), POINTER :: p_active => NULL()
|
||||
TYPE(cp_fm_type), DIMENSION(:), POINTER :: ks_sub => NULL()
|
||||
TYPE(cp_fm_type), DIMENSION(:), POINTER :: vxc_sub => NULL()
|
||||
TYPE(cp_fm_type), DIMENSION(:), POINTER :: h_sub => NULL()
|
||||
TYPE(cp_fm_type), DIMENSION(:), POINTER :: fock_sub => NULL()
|
||||
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: pmat_inactive => NULL()
|
||||
END TYPE active_space_type
|
||||
|
||||
ABSTRACT INTERFACE
|
||||
|
|
|
|||
158
src/qs_active_space_utils.F
Normal file
158
src/qs_active_space_utils.F
Normal file
|
|
@ -0,0 +1,158 @@
|
|||
!--------------------------------------------------------------------------------------------------!
|
||||
! CP2K: A general program to perform molecular dynamics simulations !
|
||||
! Copyright 2000-2023 CP2K developers group <https://cp2k.org> !
|
||||
! !
|
||||
! SPDX-License-Identifier: GPL-2.0-or-later !
|
||||
!--------------------------------------------------------------------------------------------------!
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief Contains utility routines for the active space module
|
||||
!> \par History
|
||||
!> 04.2023 created [SB]
|
||||
!> \author SB
|
||||
! **************************************************************************************************
|
||||
MODULE qs_active_space_utils
|
||||
|
||||
USE cp_fm_types, ONLY: cp_fm_get_element,&
|
||||
cp_fm_get_info,&
|
||||
cp_fm_type
|
||||
USE dbcsr_api, ONLY: dbcsr_csr_type
|
||||
USE kinds, ONLY: dp
|
||||
USE message_passing, ONLY: mp_comm_type
|
||||
USE qs_active_space_types, ONLY: csr_idx_from_combined,&
|
||||
csr_idx_to_combined,&
|
||||
eri_type,&
|
||||
get_irange_csr
|
||||
#include "./base/base_uses.f90"
|
||||
|
||||
IMPLICIT NONE
|
||||
|
||||
PRIVATE
|
||||
|
||||
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_active_space_utils'
|
||||
|
||||
PUBLIC :: subspace_matrix_to_array, eri_to_array
|
||||
|
||||
CONTAINS
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief Copy a (square portion) of a `cp_fm_type` matrix to a standard 1D Fortran array
|
||||
!> \param source_matrix the matrix from where the data is taken
|
||||
!> \param target_array the array were the data is copied to
|
||||
!> \param row_index a list containing the row subspace indices
|
||||
!> \param col_index a list containing the column subspace indices
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE subspace_matrix_to_array(source_matrix, target_array, row_index, col_index)
|
||||
TYPE(cp_fm_type), INTENT(IN) :: source_matrix
|
||||
REAL(KIND=dp), DIMENSION(:), INTENT(OUT) :: target_array
|
||||
INTEGER, DIMENSION(:), INTENT(IN) :: row_index, col_index
|
||||
|
||||
INTEGER :: i, i_sub, j, j_sub, max_col, max_row, &
|
||||
ncols, nrows
|
||||
REAL(KIND=dp) :: mval
|
||||
|
||||
CALL cp_fm_get_info(source_matrix, nrow_global=max_row, ncol_global=max_col)
|
||||
nrows = SIZE(row_index)
|
||||
ncols = SIZE(col_index)
|
||||
|
||||
CPASSERT(MAXVAL(row_index) <= max_row)
|
||||
CPASSERT(MAXVAL(col_index) <= max_col)
|
||||
CPASSERT(MINVAL(row_index) > 0)
|
||||
CPASSERT(MINVAL(col_index) > 0)
|
||||
CPASSERT(nrows <= max_row)
|
||||
CPASSERT(ncols <= max_col)
|
||||
|
||||
CPASSERT(SIZE(target_array) == nrows*ncols)
|
||||
|
||||
DO j = 1, ncols
|
||||
j_sub = col_index(j)
|
||||
DO i = 1, nrows
|
||||
i_sub = row_index(i)
|
||||
CALL cp_fm_get_element(source_matrix, i_sub, j_sub, mval)
|
||||
target_array(i + (j - 1)*nrows) = mval
|
||||
END DO
|
||||
END DO
|
||||
END SUBROUTINE subspace_matrix_to_array
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief Copy the eri tensor for spins isp1 and isp2 to a standard 1D Fortran array
|
||||
!> \param eri_env the eri environment
|
||||
!> \param array the 1D Fortran array where the eri are copied to
|
||||
!> \param active_orbitals a list containing the active orbitals indices
|
||||
!> \param spin1 the spin of the bra
|
||||
!> \param spin2 the spin of the ket
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE eri_to_array(eri_env, array, active_orbitals, spin1, spin2)
|
||||
TYPE(eri_type), INTENT(IN) :: eri_env
|
||||
REAL(KIND=dp), DIMENSION(:), INTENT(INOUT) :: array
|
||||
INTEGER, DIMENSION(:, :), INTENT(IN) :: active_orbitals
|
||||
INTEGER, INTENT(IN) :: spin1, spin2
|
||||
|
||||
INTEGER :: i, i1, i12, i12l, i2, i3, i34, i34l, i4, &
|
||||
ijkl, ijlk, irptr, j, jikl, jilk, k, &
|
||||
klij, klji, l, lkij, lkji, nindex, &
|
||||
nmo_active, nmo_max
|
||||
INTEGER, DIMENSION(2) :: irange
|
||||
REAL(KIND=dp) :: erival
|
||||
TYPE(dbcsr_csr_type), POINTER :: eri
|
||||
TYPE(mp_comm_type) :: mp_group
|
||||
|
||||
nmo_active = SIZE(active_orbitals, 1)
|
||||
nmo_max = eri_env%norb
|
||||
nindex = (nmo_max*(nmo_max + 1))/2
|
||||
IF (spin1 == 1 .AND. spin2 == 1) THEN
|
||||
eri => eri_env%eri(1)%csr_mat
|
||||
ELSE IF ((spin1 == 1 .AND. spin2 == 2) .OR. (spin1 == 2 .AND. spin2 == 1)) THEN
|
||||
eri => eri_env%eri(2)%csr_mat
|
||||
ELSE
|
||||
eri => eri_env%eri(3)%csr_mat
|
||||
END IF
|
||||
|
||||
CALL mp_group%set_handle(eri%mp_group%get_handle())
|
||||
irange = get_irange_csr(nindex, mp_group)
|
||||
|
||||
array = 0.0_dp
|
||||
|
||||
DO i = 1, nmo_active
|
||||
i1 = active_orbitals(i, spin1)
|
||||
DO j = i, nmo_active
|
||||
i2 = active_orbitals(j, spin1)
|
||||
i12 = csr_idx_to_combined(i1, i2, nmo_max)
|
||||
IF (i12 >= irange(1) .AND. i12 <= irange(2)) THEN
|
||||
i12l = i12 - irange(1) + 1
|
||||
irptr = eri%rowptr_local(i12l) - 1
|
||||
DO i34l = 1, eri%nzerow_local(i12l)
|
||||
i34 = eri%colind_local(irptr + i34l)
|
||||
CALL csr_idx_from_combined(i34, nmo_max, i3, i4)
|
||||
k = FINDLOC(active_orbitals(:, spin2), i3, dim=1)
|
||||
l = FINDLOC(active_orbitals(:, spin2), i4, dim=1)
|
||||
erival = eri%nzval_local%r_dp(irptr + i34l)
|
||||
|
||||
! 8-fold permutational symmetry
|
||||
ijkl = i + (j - 1)*nmo_active + (k - 1)*nmo_active**2 + (l - 1)*nmo_active**3
|
||||
jikl = j + (i - 1)*nmo_active + (k - 1)*nmo_active**2 + (l - 1)*nmo_active**3
|
||||
ijlk = i + (j - 1)*nmo_active + (l - 1)*nmo_active**2 + (k - 1)*nmo_active**3
|
||||
jilk = j + (i - 1)*nmo_active + (l - 1)*nmo_active**2 + (k - 1)*nmo_active**3
|
||||
array(ijkl) = erival
|
||||
array(jikl) = erival
|
||||
array(ijlk) = erival
|
||||
array(jilk) = erival
|
||||
IF (spin1 == spin2) THEN
|
||||
klij = k + (l - 1)*nmo_active + (i - 1)*nmo_active**2 + (j - 1)*nmo_active**3
|
||||
lkij = l + (k - 1)*nmo_active + (i - 1)*nmo_active**2 + (j - 1)*nmo_active**3
|
||||
klji = k + (l - 1)*nmo_active + (j - 1)*nmo_active**2 + (i - 1)*nmo_active**3
|
||||
lkji = l + (k - 1)*nmo_active + (j - 1)*nmo_active**2 + (i - 1)*nmo_active**3
|
||||
array(klij) = erival
|
||||
array(lkij) = erival
|
||||
array(klji) = erival
|
||||
array(lkji) = erival
|
||||
END IF
|
||||
END DO
|
||||
END IF
|
||||
END DO
|
||||
END DO
|
||||
CALL mp_group%sum(array)
|
||||
|
||||
END SUBROUTINE eri_to_array
|
||||
|
||||
END MODULE qs_active_space_utils
|
||||
|
|
@ -24,6 +24,7 @@ MODULE qs_energy
|
|||
section_vals_val_get
|
||||
USE lri_environment_methods, ONLY: lri_print_stat
|
||||
USE mp2, ONLY: mp2_main
|
||||
USE qs_active_space_methods, ONLY: active_space_main
|
||||
USE qs_energy_init, ONLY: qs_energies_init
|
||||
USE qs_energy_types, ONLY: qs_energy_type
|
||||
USE qs_energy_utils, ONLY: qs_energies_properties
|
||||
|
|
@ -127,6 +128,9 @@ CONTAINS
|
|||
|
||||
END IF
|
||||
|
||||
! Do active space calculation
|
||||
CALL active_space_main(qs_env)
|
||||
|
||||
! Check for energy correction
|
||||
IF (qs_env%energy_correction) THEN
|
||||
CALL energy_correction(qs_env, ec_init=.TRUE., calculate_forces=.FALSE.)
|
||||
|
|
|
|||
|
|
@ -126,7 +126,6 @@ MODULE qs_scf_post_gpw
|
|||
REALSPACE,&
|
||||
RECIPROCALSPACE,&
|
||||
pw_type
|
||||
USE qs_active_space_methods, ONLY: active_space_main
|
||||
USE qs_chargemol, ONLY: write_wfx
|
||||
USE qs_collocate_density, ONLY: calculate_wavefunction
|
||||
USE qs_commutators, ONLY: build_com_hr_matrix
|
||||
|
|
@ -822,9 +821,6 @@ CONTAINS
|
|||
! Use Wannier90 interface
|
||||
CALL wannier90_interface(input, logger, qs_env)
|
||||
|
||||
! Do active space calculation
|
||||
CALL active_space_main(input, logger, qs_env)
|
||||
|
||||
IF (my_do_mp2) THEN
|
||||
! Get everything back
|
||||
DO ispin = 1, dft_control%nspins
|
||||
|
|
|
|||
119
src/sockets.c
119
src/sockets.c
|
|
@ -36,7 +36,7 @@
|
|||
* support sockets natively.
|
||||
* \author Joshua More and Michele Ceriotti
|
||||
******************************************************************************/
|
||||
#ifndef __NO_IPI_DRIVER
|
||||
#ifndef __NO_SOCKETS
|
||||
|
||||
#define _POSIX_C_SOURCE 200809L
|
||||
|
||||
|
|
@ -46,6 +46,7 @@
|
|||
#include <stdio.h>
|
||||
#include <stdlib.h>
|
||||
#include <string.h>
|
||||
#include <sys/select.h>
|
||||
#include <sys/socket.h>
|
||||
#include <sys/types.h>
|
||||
#include <sys/un.h>
|
||||
|
|
@ -53,7 +54,7 @@
|
|||
#include <unistd.h>
|
||||
|
||||
/*******************************************************************************
|
||||
* \brief Opens a socket.
|
||||
* \brief Opens and connects a socket.
|
||||
* \param psockfd The id of the socket that will be created.
|
||||
* \param inet An integer that determines whether the socket will be an inet
|
||||
* or unix domain socket. Gives unix if 0, inet otherwise.
|
||||
|
|
@ -64,7 +65,7 @@
|
|||
* \note Fortran passes an extra argument for the string length, but this is
|
||||
* ignored here for C compatibility.
|
||||
******************************************************************************/
|
||||
void open_socket(int *psockfd, int *inet, int *port, char *host) {
|
||||
void open_connect_socket(int *psockfd, int *inet, int *port, char *host) {
|
||||
int sockfd, ai_err;
|
||||
|
||||
if (*inet > 0) { // creates an internet socket
|
||||
|
|
@ -104,8 +105,8 @@ void open_socket(int *psockfd, int *inet, int *port, char *host) {
|
|||
// fills up details of the socket address
|
||||
memset(&serv_addr, 0, sizeof(serv_addr));
|
||||
serv_addr.sun_family = AF_UNIX;
|
||||
strcpy(serv_addr.sun_path, "/tmp/ipi_");
|
||||
strcpy(serv_addr.sun_path + 9, host);
|
||||
strcpy(serv_addr.sun_path, "/tmp/qiskit_");
|
||||
strcpy(serv_addr.sun_path + 12, host);
|
||||
|
||||
// creates the socket
|
||||
sockfd = socket(AF_UNIX, SOCK_STREAM, 0);
|
||||
|
|
@ -121,6 +122,76 @@ void open_socket(int *psockfd, int *inet, int *port, char *host) {
|
|||
*psockfd = sockfd;
|
||||
}
|
||||
|
||||
/*******************************************************************************
|
||||
* \brief Opens and binds a socket.
|
||||
* \param psockfd The id of the socket that will be created.
|
||||
* \param inet An integer that determines whether the socket will be an inet
|
||||
* or unix domain socket. Gives unix if 0, inet otherwise.
|
||||
* \param port The port number for the socket to be created. Low numbers are
|
||||
* often reserved for important channels, so use of numbers of 4
|
||||
* or more digits is recommended.
|
||||
* \param host The name of the host server.
|
||||
* \note Fortran passes an extra argument for the string length, but this is
|
||||
* ignored here for C compatibility.
|
||||
******************************************************************************/
|
||||
void open_bind_socket(int *psockfd, int *inet, int *port, char *host) {
|
||||
int sockfd, ai_err;
|
||||
|
||||
if (*inet > 0) { // creates an internet socket
|
||||
|
||||
// fetches information on the host
|
||||
struct addrinfo hints, *res;
|
||||
char service[256];
|
||||
|
||||
memset(&hints, 0, sizeof(hints));
|
||||
hints.ai_socktype = SOCK_STREAM;
|
||||
hints.ai_family = AF_INET;
|
||||
hints.ai_flags = AI_PASSIVE;
|
||||
|
||||
sprintf(service, "%d", *port); // convert the port number to a string
|
||||
ai_err = getaddrinfo(host, service, &hints, &res);
|
||||
if (ai_err != 0) {
|
||||
perror("Error fetching host data. Wrong host name?");
|
||||
exit(-1);
|
||||
}
|
||||
|
||||
// creates socket
|
||||
sockfd = socket(res->ai_family, res->ai_socktype, res->ai_protocol);
|
||||
if (sockfd < 0) {
|
||||
perror("Error opening socket");
|
||||
exit(-1);
|
||||
}
|
||||
|
||||
// binds
|
||||
if (bind(sockfd, res->ai_addr, res->ai_addrlen) < 0) {
|
||||
perror("Error binding INET socket: wrong port or server unreachable");
|
||||
exit(-1);
|
||||
}
|
||||
freeaddrinfo(res);
|
||||
} else { // creates a unix socket
|
||||
struct sockaddr_un serv_addr;
|
||||
|
||||
// fills up details of the socket address
|
||||
memset(&serv_addr, 0, sizeof(serv_addr));
|
||||
serv_addr.sun_family = AF_UNIX;
|
||||
strcpy(serv_addr.sun_path, host);
|
||||
|
||||
// creates the socket
|
||||
sockfd = socket(AF_UNIX, SOCK_STREAM, 0);
|
||||
|
||||
remove(serv_addr.sun_path);
|
||||
|
||||
// binds
|
||||
if (bind(sockfd, (struct sockaddr *)&serv_addr, sizeof(serv_addr)) < 0) {
|
||||
perror(
|
||||
"Error binding UNIX socket: path unavailable, or already existing");
|
||||
exit(-1);
|
||||
}
|
||||
}
|
||||
|
||||
*psockfd = sockfd;
|
||||
}
|
||||
|
||||
/*******************************************************************************
|
||||
* \brief Writes to a socket.
|
||||
* \param psockfd The id of the socket that will be written to.
|
||||
|
|
@ -163,6 +234,44 @@ void readbuffer(int *psockfd, char *data, int *plen) {
|
|||
}
|
||||
}
|
||||
|
||||
/*******************************************************************************
|
||||
* \brief Listens to a socket.
|
||||
* \param psockfd The id of the socket to listen.
|
||||
* \param n An integer that determines the number of requests that will
|
||||
* be queued before further requests are refused.
|
||||
******************************************************************************/
|
||||
void listen_socket(int *psockfd, int *backlog) {
|
||||
|
||||
if (listen(*psockfd, *backlog) < 0) {
|
||||
perror("Error listening socket");
|
||||
exit(-1);
|
||||
};
|
||||
}
|
||||
|
||||
/*******************************************************************************
|
||||
* \brief Listens to a socket.
|
||||
* \param psockfd The id of the socket to listen.
|
||||
* \param pclientfd The id of the accepted socket.
|
||||
******************************************************************************/
|
||||
void accept_socket(int *psockfd, int *pclientfd) {
|
||||
|
||||
int client_fd = accept(*psockfd, NULL, NULL);
|
||||
|
||||
*pclientfd = client_fd;
|
||||
}
|
||||
|
||||
/*******************************************************************************
|
||||
* \brief Closes a socket.
|
||||
* \param psockfd The id of the socket to close.
|
||||
******************************************************************************/
|
||||
void close_socket(int *psockfd) { close(*psockfd); }
|
||||
|
||||
/*******************************************************************************
|
||||
* \brief Removes a socket file.
|
||||
* \param hostname The name of the socket file to remove.
|
||||
******************************************************************************/
|
||||
void remove_socket_file(char *host) { remove(host); }
|
||||
|
||||
/*******************************************************************************
|
||||
* \brief Mini-wrapper to nanosleep
|
||||
* \param dsec number of seconds to wait (float values accepted)
|
||||
|
|
|
|||
304
src/sockets_interface.F
Normal file
304
src/sockets_interface.F
Normal file
|
|
@ -0,0 +1,304 @@
|
|||
!--------------------------------------------------------------------------------------------------!
|
||||
! CP2K: A general program to perform molecular dynamics simulations !
|
||||
! Copyright 2000-2023 CP2K developers group <https://cp2k.org> !
|
||||
! !
|
||||
! SPDX-License-Identifier: GPL-2.0-or-later !
|
||||
!--------------------------------------------------------------------------------------------------!
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief Implements UNIX and INET sockets
|
||||
!> \par History
|
||||
!> 08.2023 moved here and expanded for AS module by S. Battaglia
|
||||
!> 03.2012 created by MC in ipi_driver.F
|
||||
!> \author M. Ceriotti
|
||||
! **************************************************************************************************
|
||||
|
||||
MODULE sockets_interface
|
||||
|
||||
USE ISO_C_BINDING, ONLY: C_CHAR,&
|
||||
C_DOUBLE,&
|
||||
C_INT,&
|
||||
C_LOC,&
|
||||
C_PTR
|
||||
USE kinds, ONLY: dp
|
||||
#include "./base/base_uses.f90"
|
||||
|
||||
IMPLICIT NONE
|
||||
PRIVATE
|
||||
|
||||
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'sockets_interface'
|
||||
|
||||
#ifndef __NO_SOCKETS
|
||||
PUBLIC :: writebuffer, readbuffer, open_connect_socket, &
|
||||
uwait, open_bind_socket, listen_socket, &
|
||||
accept_socket, close_socket, remove_socket_file
|
||||
|
||||
INTERFACE writebuffer
|
||||
MODULE PROCEDURE writebuffer_s, &
|
||||
writebuffer_d, writebuffer_dv, &
|
||||
writebuffer_i
|
||||
|
||||
END INTERFACE
|
||||
|
||||
INTERFACE readbuffer
|
||||
MODULE PROCEDURE readbuffer_s, &
|
||||
readbuffer_dv, readbuffer_d, &
|
||||
readbuffer_i
|
||||
|
||||
END INTERFACE
|
||||
|
||||
INTERFACE
|
||||
SUBROUTINE uwait(sec) BIND(C, NAME="uwait")
|
||||
USE ISO_C_BINDING, ONLY: C_DOUBLE
|
||||
REAL(C_DOUBLE) :: sec
|
||||
|
||||
END SUBROUTINE
|
||||
END INTERFACE
|
||||
|
||||
INTERFACE
|
||||
SUBROUTINE open_connect_socket(psockfd, inet, port, host) BIND(C)
|
||||
IMPORT
|
||||
INTEGER(KIND=C_INT) :: psockfd, inet, port
|
||||
CHARACTER(KIND=C_CHAR), DIMENSION(*) :: host
|
||||
|
||||
END SUBROUTINE open_connect_socket
|
||||
|
||||
SUBROUTINE open_bind_socket(psockfd, inet, port, host) BIND(C)
|
||||
IMPORT
|
||||
INTEGER(KIND=C_INT) :: psockfd, inet, port
|
||||
CHARACTER(KIND=C_CHAR), DIMENSION(*) :: host
|
||||
|
||||
END SUBROUTINE open_bind_socket
|
||||
|
||||
SUBROUTINE listen_socket(psockfd, backlog) BIND(C)
|
||||
IMPORT
|
||||
INTEGER(KIND=C_INT) :: psockfd, backlog
|
||||
|
||||
END SUBROUTINE listen_socket
|
||||
|
||||
SUBROUTINE accept_socket(psockfd, pclientfd) BIND(C)
|
||||
IMPORT
|
||||
INTEGER(KIND=C_INT) :: psockfd, pclientfd
|
||||
|
||||
END SUBROUTINE accept_socket
|
||||
|
||||
SUBROUTINE close_socket(psockfd) BIND(C)
|
||||
IMPORT
|
||||
INTEGER(KIND=C_INT) :: psockfd
|
||||
|
||||
END SUBROUTINE close_socket
|
||||
|
||||
SUBROUTINE remove_socket_file(host) BIND(C)
|
||||
IMPORT
|
||||
CHARACTER(KIND=C_CHAR), DIMENSION(*) :: host
|
||||
|
||||
END SUBROUTINE remove_socket_file
|
||||
|
||||
SUBROUTINE writebuffer_csocket(psockfd, pdata, plen) BIND(C, name="writebuffer")
|
||||
IMPORT
|
||||
INTEGER(KIND=C_INT) :: psockfd
|
||||
TYPE(C_PTR), VALUE :: pdata
|
||||
INTEGER(KIND=C_INT) :: plen
|
||||
|
||||
END SUBROUTINE writebuffer_csocket
|
||||
|
||||
SUBROUTINE readbuffer_csocket(psockfd, pdata, plen) BIND(C, name="readbuffer")
|
||||
IMPORT
|
||||
INTEGER(KIND=C_INT) :: psockfd
|
||||
TYPE(C_PTR), VALUE :: pdata
|
||||
INTEGER(KIND=C_INT) :: plen
|
||||
|
||||
END SUBROUTINE readbuffer_csocket
|
||||
END INTERFACE
|
||||
#endif
|
||||
|
||||
CONTAINS
|
||||
|
||||
#ifndef __NO_SOCKETS
|
||||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param psockfd ...
|
||||
!> \param fdata ...
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE writebuffer_d(psockfd, fdata)
|
||||
INTEGER, INTENT(IN) :: psockfd
|
||||
REAL(KIND=dp), INTENT(IN) :: fdata
|
||||
|
||||
CHARACTER(len=*), PARAMETER :: routineN = 'writebuffer_d'
|
||||
|
||||
INTEGER :: handle
|
||||
REAL(KIND=C_DOUBLE), TARGET :: cdata
|
||||
|
||||
CALL timeset(routineN, handle)
|
||||
|
||||
cdata = fdata
|
||||
CALL writebuffer_csocket(psockfd, c_loc(cdata), 8)
|
||||
|
||||
CALL timestop(handle)
|
||||
END SUBROUTINE
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param psockfd ...
|
||||
!> \param fdata ...
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE writebuffer_i(psockfd, fdata)
|
||||
INTEGER, INTENT(IN) :: psockfd, fdata
|
||||
|
||||
CHARACTER(len=*), PARAMETER :: routineN = 'writebuffer_i'
|
||||
|
||||
INTEGER :: handle
|
||||
INTEGER(KIND=C_INT), TARGET :: cdata
|
||||
|
||||
CALL timeset(routineN, handle)
|
||||
|
||||
cdata = fdata
|
||||
CALL writebuffer_csocket(psockfd, c_loc(cdata), 4)
|
||||
|
||||
CALL timestop(handle)
|
||||
END SUBROUTINE
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param psockfd ...
|
||||
!> \param fstring ...
|
||||
!> \param plen ...
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE writebuffer_s(psockfd, fstring, plen)
|
||||
INTEGER, INTENT(IN) :: psockfd
|
||||
CHARACTER(LEN=*), INTENT(IN) :: fstring
|
||||
INTEGER, INTENT(IN) :: plen
|
||||
|
||||
CHARACTER(len=*), PARAMETER :: routineN = 'writebuffer_s'
|
||||
|
||||
INTEGER :: handle, i
|
||||
CHARACTER(LEN=1, KIND=C_CHAR), TARGET :: cstring(plen)
|
||||
|
||||
CALL timeset(routineN, handle)
|
||||
|
||||
DO i = 1, plen
|
||||
cstring(i) = fstring(i:i)
|
||||
END DO
|
||||
CALL writebuffer_csocket(psockfd, c_loc(cstring(1)), plen)
|
||||
|
||||
CALL timestop(handle)
|
||||
|
||||
END SUBROUTINE
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param psockfd ...
|
||||
!> \param fdata ...
|
||||
!> \param plen ...
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE writebuffer_dv(psockfd, fdata, plen)
|
||||
INTEGER, INTENT(IN) :: psockfd, plen
|
||||
REAL(KIND=dp), INTENT(IN), TARGET :: fdata(plen)
|
||||
|
||||
CHARACTER(len=*), PARAMETER :: routineN = 'writebuffer_dv'
|
||||
|
||||
INTEGER :: handle
|
||||
|
||||
CALL timeset(routineN, handle)
|
||||
|
||||
CALL writebuffer_csocket(psockfd, c_loc(fdata(1)), 8*plen)
|
||||
|
||||
CALL timestop(handle)
|
||||
END SUBROUTINE
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param psockfd ...
|
||||
!> \param fdata ...
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE readbuffer_d(psockfd, fdata)
|
||||
INTEGER, INTENT(IN) :: psockfd
|
||||
REAL(KIND=dp), INTENT(OUT) :: fdata
|
||||
|
||||
CHARACTER(len=*), PARAMETER :: routineN = 'readbuffer_d'
|
||||
|
||||
INTEGER :: handle
|
||||
REAL(KIND=C_DOUBLE), TARGET :: cdata
|
||||
|
||||
CALL timeset(routineN, handle)
|
||||
|
||||
CALL readbuffer_csocket(psockfd, c_loc(cdata), 8)
|
||||
fdata = cdata
|
||||
|
||||
CALL timestop(handle)
|
||||
END SUBROUTINE
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param psockfd ...
|
||||
!> \param fdata ...
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE readbuffer_i(psockfd, fdata)
|
||||
INTEGER, INTENT(IN) :: psockfd
|
||||
INTEGER, INTENT(OUT) :: fdata
|
||||
|
||||
CHARACTER(len=*), PARAMETER :: routineN = 'readbuffer_i'
|
||||
|
||||
INTEGER :: handle
|
||||
INTEGER(KIND=C_INT), TARGET :: cdata
|
||||
|
||||
CALL timeset(routineN, handle)
|
||||
|
||||
CALL readbuffer_csocket(psockfd, c_loc(cdata), 4)
|
||||
fdata = cdata
|
||||
|
||||
CALL timestop(handle)
|
||||
END SUBROUTINE
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param psockfd ...
|
||||
!> \param fstring ...
|
||||
!> \param plen ...
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE readbuffer_s(psockfd, fstring, plen)
|
||||
INTEGER, INTENT(IN) :: psockfd
|
||||
CHARACTER(LEN=*), INTENT(OUT) :: fstring
|
||||
INTEGER, INTENT(IN) :: plen
|
||||
|
||||
CHARACTER(len=*), PARAMETER :: routineN = 'readbuffer_s'
|
||||
|
||||
INTEGER :: handle, i
|
||||
CHARACTER(LEN=1, KIND=C_CHAR), TARGET :: cstring(plen)
|
||||
|
||||
CALL timeset(routineN, handle)
|
||||
|
||||
CALL readbuffer_csocket(psockfd, c_loc(cstring(1)), plen)
|
||||
fstring = ""
|
||||
DO i = 1, plen
|
||||
fstring(i:i) = cstring(i)
|
||||
END DO
|
||||
|
||||
CALL timestop(handle)
|
||||
|
||||
END SUBROUTINE
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param psockfd ...
|
||||
!> \param fdata ...
|
||||
!> \param plen ...
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE readbuffer_dv(psockfd, fdata, plen)
|
||||
INTEGER, INTENT(IN) :: psockfd, plen
|
||||
REAL(KIND=dp), INTENT(OUT), TARGET :: fdata(plen)
|
||||
|
||||
CHARACTER(len=*), PARAMETER :: routineN = 'readbuffer_dv'
|
||||
|
||||
INTEGER :: handle
|
||||
|
||||
CALL timeset(routineN, handle)
|
||||
|
||||
CALL readbuffer_csocket(psockfd, c_loc(fdata(1)), 8*plen)
|
||||
|
||||
CALL timestop(handle)
|
||||
|
||||
END SUBROUTINE
|
||||
#endif
|
||||
|
||||
END MODULE sockets_interface
|
||||
|
|
@ -5,29 +5,29 @@
|
|||
# for details see cp2k/tools/do_regtest
|
||||
#
|
||||
h2_gapw_2-2.inp 1 1e-12 -1.12703481947359
|
||||
h2_gapw_2-2.inp 92 1e-8 4.08762828
|
||||
h2_gapw_2-2.inp 92 1e-8 4.08763868
|
||||
h2_gapw_2-3.inp 1 1e-12 -1.12703481947359
|
||||
h2_gapw_2-3.inp 92 1e-8 6.34130225
|
||||
h2_gapw_2-3.inp 92 1e-8 6.34131299
|
||||
h2_gapw_2-4.inp 1 1e-12 -1.12703481947359
|
||||
h2_gapw_2-4.inp 92 1e-8 10.57997331
|
||||
h2_gapw_2-4.inp 92 1e-8 10.57998079
|
||||
h2_gapw_pp_2-2.inp 1 1e-12 -1.12609343153655
|
||||
h2_gapw_pp_2-2.inp 92 1e-8 4.08439624
|
||||
h2_gapw_pp_2-2.inp 92 1e-8 4.08440577
|
||||
h2_gapw_pp_2-3.inp 1 1e-12 -1.12609343153655
|
||||
h2_gapw_pp_2-3.inp 92 1e-8 6.33490647
|
||||
h2_gapw_pp_2-3.inp 92 1e-8 6.33491633
|
||||
h2_gapw_pp_2-4.inp 1 1e-12 -1.12609343153655
|
||||
h2_gapw_pp_2-4.inp 92 1e-8 10.58497633
|
||||
h2_gapw_pp_2-4.inp 92 1e-8 10.58498318
|
||||
h2_gpw_pp_2-2.inp 1 1e-12 -1.12622646044780
|
||||
h2_gpw_pp_2-2.inp 92 1e-8 4.08480786
|
||||
h2_gpw_pp_2-2.inp 92 1e-8 4.08481739
|
||||
h2_gpw_pp_2-3.inp 1 1e-12 -1.12622646044780
|
||||
h2_gpw_pp_2-3.inp 92 1e-8 6.33542961
|
||||
h2_gpw_pp_2-3.inp 92 1e-8 6.33543946
|
||||
h2_gpw_pp_2-4.inp 1 1e-12 -1.12622646044780
|
||||
h2_gpw_pp_2-4.inp 92 1e-8 10.58532520
|
||||
h2_gpw_pp_2-4.inp 92 1e-8 10.58533205
|
||||
h2o_gapw_2-2.inp 1 1e-12 -76.011970410506123
|
||||
h2o_gapw_2-2.inp 92 1e-8 77.48403223
|
||||
h2o_gapw_2-2.inp 92 1e-8 77.48403318
|
||||
ch2_gapw_2-3.inp 1 1e-12 -38.91914381184247
|
||||
ch2_gapw_2-3.inp 92 1e-8 50.38752368
|
||||
ch2_gapw_pp_2-3.inp 1 1e-12 -6.51646227467145
|
||||
ch2_gapw_pp_2-3.inp 92 1e-8 17.95445556
|
||||
ch2_gapw_pp_2-3.inp 92 1e-8 17.95445524
|
||||
ch2_gpw_pp_2-3.inp 1 1e-12 -6.51682932586237
|
||||
ch2_gpw_pp_2-3.inp 92 1e-8 17.95513322
|
||||
ch2_gpw_pp_2-3.inp 92 1e-8 17.95513292
|
||||
#EOF
|
||||
|
|
|
|||
|
|
@ -33,23 +33,22 @@
|
|||
KINETIC_ENERGY TRUE
|
||||
POTENTIAL_ENERGY TRUE
|
||||
&END AO_MATRICES
|
||||
&ACTIVE_SPACE
|
||||
ACTIVE_ELECTRONS 2
|
||||
ACTIVE_ORBITALS 3 3
|
||||
INACTIVE_ELECTRONS 3 3
|
||||
ISOLATED_SYSTEM TRUE
|
||||
&ERI
|
||||
METHOD FULL_GPW
|
||||
PERIODICITY 0 0 0
|
||||
&END ERI
|
||||
&ERI_GPW
|
||||
CUTOFF 500
|
||||
&END ERI_GPW
|
||||
&FCIDUMP
|
||||
FILENAME __STD_OUT__
|
||||
&END FCIDUMP
|
||||
&END ACTIVE_SPACE
|
||||
&END PRINT
|
||||
&ACTIVE_SPACE
|
||||
ACTIVE_ELECTRONS 2
|
||||
ACTIVE_ORBITALS 3
|
||||
ISOLATED_SYSTEM TRUE
|
||||
&ERI
|
||||
METHOD FULL_GPW
|
||||
PERIODICITY 0 0 0
|
||||
&END ERI
|
||||
&ERI_GPW
|
||||
CUTOFF 500
|
||||
&END ERI_GPW
|
||||
&FCIDUMP
|
||||
FILENAME __STD_OUT__
|
||||
&END FCIDUMP
|
||||
&END ACTIVE_SPACE
|
||||
&END DFT
|
||||
&SUBSYS
|
||||
&CELL
|
||||
|
|
|
|||
|
|
@ -33,23 +33,22 @@
|
|||
KINETIC_ENERGY TRUE
|
||||
POTENTIAL_ENERGY TRUE
|
||||
&END AO_MATRICES
|
||||
&ACTIVE_SPACE
|
||||
ACTIVE_ELECTRONS 2
|
||||
ACTIVE_ORBITALS 3 3
|
||||
INACTIVE_ELECTRONS 2 2
|
||||
ISOLATED_SYSTEM TRUE
|
||||
&ERI
|
||||
METHOD FULL_GPW
|
||||
PERIODICITY 0 0 0
|
||||
&END ERI
|
||||
&ERI_GPW
|
||||
CUTOFF 500
|
||||
&END ERI_GPW
|
||||
&FCIDUMP
|
||||
FILENAME __STD_OUT__
|
||||
&END FCIDUMP
|
||||
&END ACTIVE_SPACE
|
||||
&END PRINT
|
||||
&ACTIVE_SPACE
|
||||
ACTIVE_ELECTRONS 2
|
||||
ACTIVE_ORBITALS 3
|
||||
ISOLATED_SYSTEM TRUE
|
||||
&ERI
|
||||
METHOD FULL_GPW
|
||||
PERIODICITY 0 0 0
|
||||
&END ERI
|
||||
&ERI_GPW
|
||||
CUTOFF 500
|
||||
&END ERI_GPW
|
||||
&FCIDUMP
|
||||
FILENAME __STD_OUT__
|
||||
&END FCIDUMP
|
||||
&END ACTIVE_SPACE
|
||||
&END DFT
|
||||
&SUBSYS
|
||||
&CELL
|
||||
|
|
|
|||
|
|
@ -33,23 +33,22 @@
|
|||
KINETIC_ENERGY TRUE
|
||||
POTENTIAL_ENERGY TRUE
|
||||
&END AO_MATRICES
|
||||
&ACTIVE_SPACE
|
||||
ACTIVE_ELECTRONS 2
|
||||
ACTIVE_ORBITALS 3 3
|
||||
INACTIVE_ELECTRONS 2 2
|
||||
ISOLATED_SYSTEM TRUE
|
||||
&ERI
|
||||
METHOD FULL_GPW
|
||||
PERIODICITY 0 0 0
|
||||
&END ERI
|
||||
&ERI_GPW
|
||||
CUTOFF 500
|
||||
&END ERI_GPW
|
||||
&FCIDUMP
|
||||
FILENAME __STD_OUT__
|
||||
&END FCIDUMP
|
||||
&END ACTIVE_SPACE
|
||||
&END PRINT
|
||||
&ACTIVE_SPACE
|
||||
ACTIVE_ELECTRONS 2
|
||||
ACTIVE_ORBITALS 3
|
||||
ISOLATED_SYSTEM TRUE
|
||||
&ERI
|
||||
METHOD FULL_GPW
|
||||
PERIODICITY 0 0 0
|
||||
&END ERI
|
||||
&ERI_GPW
|
||||
CUTOFF 500
|
||||
&END ERI_GPW
|
||||
&FCIDUMP
|
||||
FILENAME __STD_OUT__
|
||||
&END FCIDUMP
|
||||
&END ACTIVE_SPACE
|
||||
&END DFT
|
||||
&SUBSYS
|
||||
&CELL
|
||||
|
|
|
|||
|
|
@ -31,22 +31,22 @@
|
|||
KINETIC_ENERGY TRUE
|
||||
POTENTIAL_ENERGY TRUE
|
||||
&END AO_MATRICES
|
||||
&ACTIVE_SPACE
|
||||
ACTIVE_ELECTRONS 2
|
||||
ACTIVE_ORBITALS 2
|
||||
ISOLATED_SYSTEM TRUE
|
||||
&ERI
|
||||
METHOD FULL_GPW
|
||||
PERIODICITY 0 0 0
|
||||
&END ERI
|
||||
&ERI_GPW
|
||||
CUTOFF 500
|
||||
&END ERI_GPW
|
||||
&FCIDUMP
|
||||
FILENAME __STD_OUT__
|
||||
&END FCIDUMP
|
||||
&END ACTIVE_SPACE
|
||||
&END PRINT
|
||||
&ACTIVE_SPACE
|
||||
ACTIVE_ELECTRONS 2
|
||||
ACTIVE_ORBITALS 2
|
||||
ISOLATED_SYSTEM TRUE
|
||||
&ERI
|
||||
METHOD FULL_GPW
|
||||
PERIODICITY 0 0 0
|
||||
&END ERI
|
||||
&ERI_GPW
|
||||
CUTOFF 500
|
||||
&END ERI_GPW
|
||||
&FCIDUMP
|
||||
FILENAME __STD_OUT__
|
||||
&END FCIDUMP
|
||||
&END ACTIVE_SPACE
|
||||
&END DFT
|
||||
&SUBSYS
|
||||
&CELL
|
||||
|
|
|
|||
|
|
@ -31,22 +31,22 @@
|
|||
KINETIC_ENERGY TRUE
|
||||
POTENTIAL_ENERGY TRUE
|
||||
&END AO_MATRICES
|
||||
&ACTIVE_SPACE
|
||||
ACTIVE_ELECTRONS 2
|
||||
ACTIVE_ORBITALS 3
|
||||
ISOLATED_SYSTEM TRUE
|
||||
&ERI
|
||||
METHOD FULL_GPW
|
||||
PERIODICITY 0 0 0
|
||||
&END ERI
|
||||
&ERI_GPW
|
||||
CUTOFF 500
|
||||
&END ERI_GPW
|
||||
&FCIDUMP
|
||||
FILENAME __STD_OUT__
|
||||
&END FCIDUMP
|
||||
&END ACTIVE_SPACE
|
||||
&END PRINT
|
||||
&ACTIVE_SPACE
|
||||
ACTIVE_ELECTRONS 2
|
||||
ACTIVE_ORBITALS 3
|
||||
ISOLATED_SYSTEM TRUE
|
||||
&ERI
|
||||
METHOD FULL_GPW
|
||||
PERIODICITY 0 0 0
|
||||
&END ERI
|
||||
&ERI_GPW
|
||||
CUTOFF 500
|
||||
&END ERI_GPW
|
||||
&FCIDUMP
|
||||
FILENAME __STD_OUT__
|
||||
&END FCIDUMP
|
||||
&END ACTIVE_SPACE
|
||||
&END DFT
|
||||
&SUBSYS
|
||||
&CELL
|
||||
|
|
|
|||
|
|
@ -31,22 +31,22 @@
|
|||
KINETIC_ENERGY TRUE
|
||||
POTENTIAL_ENERGY TRUE
|
||||
&END AO_MATRICES
|
||||
&ACTIVE_SPACE
|
||||
ACTIVE_ELECTRONS 2
|
||||
ACTIVE_ORBITALS 4
|
||||
ISOLATED_SYSTEM TRUE
|
||||
&ERI
|
||||
METHOD FULL_GPW
|
||||
PERIODICITY 0 0 0
|
||||
&END ERI
|
||||
&ERI_GPW
|
||||
CUTOFF 500
|
||||
&END ERI_GPW
|
||||
&FCIDUMP
|
||||
FILENAME __STD_OUT__
|
||||
&END FCIDUMP
|
||||
&END ACTIVE_SPACE
|
||||
&END PRINT
|
||||
&ACTIVE_SPACE
|
||||
ACTIVE_ELECTRONS 2
|
||||
ACTIVE_ORBITALS 4
|
||||
ISOLATED_SYSTEM TRUE
|
||||
&ERI
|
||||
METHOD FULL_GPW
|
||||
PERIODICITY 0 0 0
|
||||
&END ERI
|
||||
&ERI_GPW
|
||||
CUTOFF 500
|
||||
&END ERI_GPW
|
||||
&FCIDUMP
|
||||
FILENAME __STD_OUT__
|
||||
&END FCIDUMP
|
||||
&END ACTIVE_SPACE
|
||||
&END DFT
|
||||
&SUBSYS
|
||||
&CELL
|
||||
|
|
|
|||
|
|
@ -31,22 +31,22 @@
|
|||
KINETIC_ENERGY TRUE
|
||||
POTENTIAL_ENERGY TRUE
|
||||
&END AO_MATRICES
|
||||
&ACTIVE_SPACE
|
||||
ACTIVE_ELECTRONS 2
|
||||
ACTIVE_ORBITALS 2
|
||||
ISOLATED_SYSTEM TRUE
|
||||
&ERI
|
||||
METHOD FULL_GPW
|
||||
PERIODICITY 0 0 0
|
||||
&END ERI
|
||||
&ERI_GPW
|
||||
CUTOFF 500
|
||||
&END ERI_GPW
|
||||
&FCIDUMP
|
||||
FILENAME __STD_OUT__
|
||||
&END FCIDUMP
|
||||
&END ACTIVE_SPACE
|
||||
&END PRINT
|
||||
&ACTIVE_SPACE
|
||||
ACTIVE_ELECTRONS 2
|
||||
ACTIVE_ORBITALS 2
|
||||
ISOLATED_SYSTEM TRUE
|
||||
&ERI
|
||||
METHOD FULL_GPW
|
||||
PERIODICITY 0 0 0
|
||||
&END ERI
|
||||
&ERI_GPW
|
||||
CUTOFF 500
|
||||
&END ERI_GPW
|
||||
&FCIDUMP
|
||||
FILENAME __STD_OUT__
|
||||
&END FCIDUMP
|
||||
&END ACTIVE_SPACE
|
||||
&END DFT
|
||||
&SUBSYS
|
||||
&CELL
|
||||
|
|
|
|||
|
|
@ -31,22 +31,22 @@
|
|||
KINETIC_ENERGY TRUE
|
||||
POTENTIAL_ENERGY TRUE
|
||||
&END AO_MATRICES
|
||||
&ACTIVE_SPACE
|
||||
ACTIVE_ELECTRONS 2
|
||||
ACTIVE_ORBITALS 3
|
||||
ISOLATED_SYSTEM TRUE
|
||||
&ERI
|
||||
METHOD FULL_GPW
|
||||
PERIODICITY 0 0 0
|
||||
&END ERI
|
||||
&ERI_GPW
|
||||
CUTOFF 500
|
||||
&END ERI_GPW
|
||||
&FCIDUMP
|
||||
FILENAME __STD_OUT__
|
||||
&END FCIDUMP
|
||||
&END ACTIVE_SPACE
|
||||
&END PRINT
|
||||
&ACTIVE_SPACE
|
||||
ACTIVE_ELECTRONS 2
|
||||
ACTIVE_ORBITALS 3
|
||||
ISOLATED_SYSTEM TRUE
|
||||
&ERI
|
||||
METHOD FULL_GPW
|
||||
PERIODICITY 0 0 0
|
||||
&END ERI
|
||||
&ERI_GPW
|
||||
CUTOFF 500
|
||||
&END ERI_GPW
|
||||
&FCIDUMP
|
||||
FILENAME __STD_OUT__
|
||||
&END FCIDUMP
|
||||
&END ACTIVE_SPACE
|
||||
&END DFT
|
||||
&SUBSYS
|
||||
&CELL
|
||||
|
|
|
|||
|
|
@ -31,22 +31,22 @@
|
|||
KINETIC_ENERGY TRUE
|
||||
POTENTIAL_ENERGY TRUE
|
||||
&END AO_MATRICES
|
||||
&ACTIVE_SPACE
|
||||
ACTIVE_ELECTRONS 2
|
||||
ACTIVE_ORBITALS 4
|
||||
ISOLATED_SYSTEM TRUE
|
||||
&ERI
|
||||
METHOD FULL_GPW
|
||||
PERIODICITY 0 0 0
|
||||
&END ERI
|
||||
&ERI_GPW
|
||||
CUTOFF 500
|
||||
&END ERI_GPW
|
||||
&FCIDUMP
|
||||
FILENAME __STD_OUT__
|
||||
&END FCIDUMP
|
||||
&END ACTIVE_SPACE
|
||||
&END PRINT
|
||||
&ACTIVE_SPACE
|
||||
ACTIVE_ELECTRONS 2
|
||||
ACTIVE_ORBITALS 4
|
||||
ISOLATED_SYSTEM TRUE
|
||||
&ERI
|
||||
METHOD FULL_GPW
|
||||
PERIODICITY 0 0 0
|
||||
&END ERI
|
||||
&ERI_GPW
|
||||
CUTOFF 500
|
||||
&END ERI_GPW
|
||||
&FCIDUMP
|
||||
FILENAME __STD_OUT__
|
||||
&END FCIDUMP
|
||||
&END ACTIVE_SPACE
|
||||
&END DFT
|
||||
&SUBSYS
|
||||
&CELL
|
||||
|
|
|
|||
|
|
@ -31,22 +31,22 @@
|
|||
KINETIC_ENERGY TRUE
|
||||
POTENTIAL_ENERGY TRUE
|
||||
&END AO_MATRICES
|
||||
&ACTIVE_SPACE
|
||||
ACTIVE_ELECTRONS 2
|
||||
ACTIVE_ORBITALS 2
|
||||
ISOLATED_SYSTEM TRUE
|
||||
&ERI
|
||||
METHOD FULL_GPW
|
||||
PERIODICITY 0 0 0
|
||||
&END ERI
|
||||
&ERI_GPW
|
||||
CUTOFF 500
|
||||
&END ERI_GPW
|
||||
&FCIDUMP
|
||||
FILENAME __STD_OUT__
|
||||
&END FCIDUMP
|
||||
&END ACTIVE_SPACE
|
||||
&END PRINT
|
||||
&ACTIVE_SPACE
|
||||
ACTIVE_ELECTRONS 2
|
||||
ACTIVE_ORBITALS 2
|
||||
ISOLATED_SYSTEM TRUE
|
||||
&ERI
|
||||
METHOD FULL_GPW
|
||||
PERIODICITY 0 0 0
|
||||
&END ERI
|
||||
&ERI_GPW
|
||||
CUTOFF 500
|
||||
&END ERI_GPW
|
||||
&FCIDUMP
|
||||
FILENAME __STD_OUT__
|
||||
&END FCIDUMP
|
||||
&END ACTIVE_SPACE
|
||||
&END DFT
|
||||
&SUBSYS
|
||||
&CELL
|
||||
|
|
|
|||
|
|
@ -31,22 +31,22 @@
|
|||
KINETIC_ENERGY TRUE
|
||||
POTENTIAL_ENERGY TRUE
|
||||
&END AO_MATRICES
|
||||
&ACTIVE_SPACE
|
||||
ACTIVE_ELECTRONS 2
|
||||
ACTIVE_ORBITALS 3
|
||||
ISOLATED_SYSTEM TRUE
|
||||
&ERI
|
||||
METHOD FULL_GPW
|
||||
PERIODICITY 0 0 0
|
||||
&END ERI
|
||||
&ERI_GPW
|
||||
CUTOFF 500
|
||||
&END ERI_GPW
|
||||
&FCIDUMP
|
||||
FILENAME __STD_OUT__
|
||||
&END FCIDUMP
|
||||
&END ACTIVE_SPACE
|
||||
&END PRINT
|
||||
&ACTIVE_SPACE
|
||||
ACTIVE_ELECTRONS 2
|
||||
ACTIVE_ORBITALS 3
|
||||
ISOLATED_SYSTEM TRUE
|
||||
&ERI
|
||||
METHOD FULL_GPW
|
||||
PERIODICITY 0 0 0
|
||||
&END ERI
|
||||
&ERI_GPW
|
||||
CUTOFF 500
|
||||
&END ERI_GPW
|
||||
&FCIDUMP
|
||||
FILENAME __STD_OUT__
|
||||
&END FCIDUMP
|
||||
&END ACTIVE_SPACE
|
||||
&END DFT
|
||||
&SUBSYS
|
||||
&CELL
|
||||
|
|
|
|||
|
|
@ -31,22 +31,22 @@
|
|||
KINETIC_ENERGY TRUE
|
||||
POTENTIAL_ENERGY TRUE
|
||||
&END AO_MATRICES
|
||||
&ACTIVE_SPACE
|
||||
ACTIVE_ELECTRONS 2
|
||||
ACTIVE_ORBITALS 4
|
||||
ISOLATED_SYSTEM TRUE
|
||||
&ERI
|
||||
METHOD FULL_GPW
|
||||
PERIODICITY 0 0 0
|
||||
&END ERI
|
||||
&ERI_GPW
|
||||
CUTOFF 500
|
||||
&END ERI_GPW
|
||||
&FCIDUMP
|
||||
FILENAME __STD_OUT__
|
||||
&END FCIDUMP
|
||||
&END ACTIVE_SPACE
|
||||
&END PRINT
|
||||
&ACTIVE_SPACE
|
||||
ACTIVE_ELECTRONS 2
|
||||
ACTIVE_ORBITALS 4
|
||||
ISOLATED_SYSTEM TRUE
|
||||
&ERI
|
||||
METHOD FULL_GPW
|
||||
PERIODICITY 0 0 0
|
||||
&END ERI
|
||||
&ERI_GPW
|
||||
CUTOFF 500
|
||||
&END ERI_GPW
|
||||
&FCIDUMP
|
||||
FILENAME __STD_OUT__
|
||||
&END FCIDUMP
|
||||
&END ACTIVE_SPACE
|
||||
&END DFT
|
||||
&SUBSYS
|
||||
&CELL
|
||||
|
|
|
|||
|
|
@ -31,22 +31,22 @@
|
|||
KINETIC_ENERGY TRUE
|
||||
POTENTIAL_ENERGY TRUE
|
||||
&END AO_MATRICES
|
||||
&ACTIVE_SPACE
|
||||
ACTIVE_ELECTRONS 2
|
||||
ACTIVE_ORBITALS 2
|
||||
ISOLATED_SYSTEM TRUE
|
||||
&ERI
|
||||
METHOD FULL_GPW
|
||||
PERIODICITY 0 0 0
|
||||
&END ERI
|
||||
&ERI_GPW
|
||||
CUTOFF 500
|
||||
&END ERI_GPW
|
||||
&FCIDUMP
|
||||
FILENAME __STD_OUT__
|
||||
&END FCIDUMP
|
||||
&END ACTIVE_SPACE
|
||||
&END PRINT
|
||||
&ACTIVE_SPACE
|
||||
ACTIVE_ELECTRONS 2
|
||||
ACTIVE_ORBITALS 2
|
||||
ISOLATED_SYSTEM TRUE
|
||||
&ERI
|
||||
METHOD FULL_GPW
|
||||
PERIODICITY 0 0 0
|
||||
&END ERI
|
||||
&ERI_GPW
|
||||
CUTOFF 500
|
||||
&END ERI_GPW
|
||||
&FCIDUMP
|
||||
FILENAME __STD_OUT__
|
||||
&END FCIDUMP
|
||||
&END ACTIVE_SPACE
|
||||
&END DFT
|
||||
&SUBSYS
|
||||
&CELL
|
||||
|
|
|
|||
|
|
@ -79,26 +79,24 @@
|
|||
&END PRINT
|
||||
&END SCF
|
||||
|
||||
&PRINT
|
||||
&ACTIVE_SPACE
|
||||
ACTIVE_ELECTRONS 2
|
||||
ACTIVE_ORBITALS 2
|
||||
ISOLATED_SYSTEM TRUE
|
||||
&ERI
|
||||
EPS_INTEGRAL 1E-10
|
||||
METHOD FULL_GPW
|
||||
OPERATOR <ERF(A*R)/R>
|
||||
OPERATOR_PARAMETER 1.0
|
||||
PERIODICITY 0 0 0
|
||||
&END ERI
|
||||
&ERI_GPW
|
||||
CUTOFF 250
|
||||
&END ERI_GPW
|
||||
&FCIDUMP
|
||||
FILENAME __STD_OUT__
|
||||
&END FCIDUMP
|
||||
&END ACTIVE_SPACE
|
||||
&END PRINT
|
||||
&ACTIVE_SPACE
|
||||
ACTIVE_ELECTRONS 2
|
||||
ACTIVE_ORBITALS 2
|
||||
ISOLATED_SYSTEM TRUE
|
||||
&ERI
|
||||
EPS_INTEGRAL 1E-10
|
||||
METHOD FULL_GPW
|
||||
OPERATOR <ERF(A*R)/R>
|
||||
OPERATOR_PARAMETER 1.0
|
||||
PERIODICITY 0 0 0
|
||||
&END ERI
|
||||
&ERI_GPW
|
||||
CUTOFF 250
|
||||
&END ERI_GPW
|
||||
&FCIDUMP
|
||||
FILENAME __STD_OUT__
|
||||
&END FCIDUMP
|
||||
&END ACTIVE_SPACE
|
||||
|
||||
&END DFT
|
||||
&END FORCE_EVAL
|
||||
|
|
|
|||
|
|
@ -79,28 +79,26 @@
|
|||
&END PRINT
|
||||
&END SCF
|
||||
|
||||
&PRINT
|
||||
&ACTIVE_SPACE
|
||||
READ_P_ACTIVE .TRUE.
|
||||
P_ACTIVE_FILE_NAME h2_iterative_density.bin
|
||||
ACTIVE_ELECTRONS 2
|
||||
ACTIVE_ORBITALS 2
|
||||
ISOLATED_SYSTEM TRUE
|
||||
&ERI
|
||||
EPS_INTEGRAL 1E-10
|
||||
METHOD FULL_GPW
|
||||
OPERATOR <ERF(A*R)/R>
|
||||
OPERATOR_PARAMETER 1.0
|
||||
PERIODICITY 0 0 0
|
||||
&END ERI
|
||||
&ERI_GPW
|
||||
CUTOFF 250
|
||||
&END ERI_GPW
|
||||
&FCIDUMP
|
||||
FILENAME __STD_OUT__
|
||||
&END FCIDUMP
|
||||
&END ACTIVE_SPACE
|
||||
&END PRINT
|
||||
&ACTIVE_SPACE
|
||||
!READ_P_ACTIVE .TRUE.
|
||||
!P_ACTIVE_FILE_NAME h2_iterative_density.bin
|
||||
ACTIVE_ELECTRONS 2
|
||||
ACTIVE_ORBITALS 2
|
||||
ISOLATED_SYSTEM TRUE
|
||||
&ERI
|
||||
EPS_INTEGRAL 1E-10
|
||||
METHOD FULL_GPW
|
||||
OPERATOR <ERF(A*R)/R>
|
||||
OPERATOR_PARAMETER 1.0
|
||||
PERIODICITY 0 0 0
|
||||
&END ERI
|
||||
&ERI_GPW
|
||||
CUTOFF 250
|
||||
&END ERI_GPW
|
||||
&FCIDUMP
|
||||
FILENAME __STD_OUT__
|
||||
&END FCIDUMP
|
||||
&END ACTIVE_SPACE
|
||||
|
||||
&END DFT
|
||||
&END FORCE_EVAL
|
||||
|
|
|
|||
|
|
@ -79,28 +79,26 @@
|
|||
&END PRINT
|
||||
&END SCF
|
||||
|
||||
&PRINT
|
||||
&ACTIVE_SPACE
|
||||
ACTIVE_ELECTRONS 2
|
||||
ACTIVE_ORBITALS 2
|
||||
ISOLATED_SYSTEM TRUE
|
||||
ORBITAL_SELECTION MANUAL
|
||||
ACTIVE_ORBITAL_INDICES 1 2
|
||||
&ERI
|
||||
EPS_INTEGRAL 1E-10
|
||||
METHOD FULL_GPW
|
||||
OPERATOR <ERF(A*R)/R>
|
||||
OPERATOR_PARAMETER 1.0
|
||||
PERIODICITY 0 0 0
|
||||
&END ERI
|
||||
&ERI_GPW
|
||||
CUTOFF 250
|
||||
&END ERI_GPW
|
||||
&FCIDUMP
|
||||
FILENAME __STD_OUT__
|
||||
&END FCIDUMP
|
||||
&END ACTIVE_SPACE
|
||||
&END PRINT
|
||||
&ACTIVE_SPACE
|
||||
ACTIVE_ELECTRONS 2
|
||||
ACTIVE_ORBITALS 2
|
||||
ISOLATED_SYSTEM TRUE
|
||||
ORBITAL_SELECTION MANUAL
|
||||
ACTIVE_ORBITAL_INDICES 1 2
|
||||
&ERI
|
||||
EPS_INTEGRAL 1E-10
|
||||
METHOD FULL_GPW
|
||||
OPERATOR <ERF(A*R)/R>
|
||||
OPERATOR_PARAMETER 1.0
|
||||
PERIODICITY 0 0 0
|
||||
&END ERI
|
||||
&ERI_GPW
|
||||
CUTOFF 250
|
||||
&END ERI_GPW
|
||||
&FCIDUMP
|
||||
FILENAME __STD_OUT__
|
||||
&END FCIDUMP
|
||||
&END ACTIVE_SPACE
|
||||
|
||||
&END DFT
|
||||
&END FORCE_EVAL
|
||||
|
|
|
|||
|
|
@ -81,29 +81,26 @@
|
|||
&END PRINT
|
||||
&END SCF
|
||||
|
||||
&PRINT
|
||||
&ACTIVE_SPACE
|
||||
ACTIVE_ELECTRONS 2
|
||||
ACTIVE_ORBITALS 2 2
|
||||
INACTIVE_ELECTRONS 0 0
|
||||
ISOLATED_SYSTEM TRUE
|
||||
ORBITAL_SELECTION MANUAL
|
||||
ACTIVE_ORBITAL_INDICES 1 2 1 3
|
||||
&ERI
|
||||
EPS_INTEGRAL 1E-10
|
||||
METHOD FULL_GPW
|
||||
OPERATOR <ERF(A*R)/R>
|
||||
OPERATOR_PARAMETER 1.0
|
||||
PERIODICITY 0 0 0
|
||||
&END ERI
|
||||
&ERI_GPW
|
||||
CUTOFF 250
|
||||
&END ERI_GPW
|
||||
&FCIDUMP
|
||||
FILENAME __STD_OUT__
|
||||
&END FCIDUMP
|
||||
&END ACTIVE_SPACE
|
||||
&END PRINT
|
||||
&ACTIVE_SPACE
|
||||
ACTIVE_ELECTRONS 2
|
||||
ACTIVE_ORBITALS 2
|
||||
ISOLATED_SYSTEM TRUE
|
||||
ORBITAL_SELECTION MANUAL
|
||||
ACTIVE_ORBITAL_INDICES 1 2 1 3
|
||||
&ERI
|
||||
EPS_INTEGRAL 1E-10
|
||||
METHOD FULL_GPW
|
||||
OPERATOR <ERF(A*R)/R>
|
||||
OPERATOR_PARAMETER 1.0
|
||||
PERIODICITY 0 0 0
|
||||
&END ERI
|
||||
&ERI_GPW
|
||||
CUTOFF 250
|
||||
&END ERI_GPW
|
||||
&FCIDUMP
|
||||
FILENAME __STD_OUT__
|
||||
&END FCIDUMP
|
||||
&END ACTIVE_SPACE
|
||||
|
||||
&END DFT
|
||||
&END FORCE_EVAL
|
||||
|
|
|
|||
|
|
@ -79,28 +79,26 @@
|
|||
&END PRINT
|
||||
&END SCF
|
||||
|
||||
&PRINT
|
||||
&ACTIVE_SPACE
|
||||
ACTIVE_ELECTRONS 2
|
||||
ACTIVE_ORBITALS 2
|
||||
ISOLATED_SYSTEM TRUE
|
||||
ORBITAL_SELECTION MANUAL
|
||||
ACTIVE_ORBITAL_INDICES 1 3
|
||||
&ERI
|
||||
EPS_INTEGRAL 1E-10
|
||||
METHOD FULL_GPW
|
||||
OPERATOR <ERF(A*R)/R>
|
||||
OPERATOR_PARAMETER 1.0
|
||||
PERIODICITY 0 0 0
|
||||
&END ERI
|
||||
&ERI_GPW
|
||||
CUTOFF 250
|
||||
&END ERI_GPW
|
||||
&FCIDUMP
|
||||
FILENAME __STD_OUT__
|
||||
&END FCIDUMP
|
||||
&END ACTIVE_SPACE
|
||||
&END PRINT
|
||||
&ACTIVE_SPACE
|
||||
ACTIVE_ELECTRONS 2
|
||||
ACTIVE_ORBITALS 2
|
||||
ISOLATED_SYSTEM TRUE
|
||||
ORBITAL_SELECTION MANUAL
|
||||
ACTIVE_ORBITAL_INDICES 1 3
|
||||
&ERI
|
||||
EPS_INTEGRAL 1E-10
|
||||
METHOD FULL_GPW
|
||||
OPERATOR <ERF(A*R)/R>
|
||||
OPERATOR_PARAMETER 1.0
|
||||
PERIODICITY 0 0 0
|
||||
&END ERI
|
||||
&ERI_GPW
|
||||
CUTOFF 250
|
||||
&END ERI_GPW
|
||||
&FCIDUMP
|
||||
FILENAME __STD_OUT__
|
||||
&END FCIDUMP
|
||||
&END ACTIVE_SPACE
|
||||
|
||||
&END DFT
|
||||
&END FORCE_EVAL
|
||||
|
|
|
|||
|
|
@ -81,29 +81,26 @@
|
|||
&END PRINT
|
||||
&END SCF
|
||||
|
||||
&PRINT
|
||||
&ACTIVE_SPACE
|
||||
ACTIVE_ELECTRONS 2
|
||||
ACTIVE_ORBITALS 2 2
|
||||
INACTIVE_ELECTRONS 0 0
|
||||
ISOLATED_SYSTEM TRUE
|
||||
ORBITAL_SELECTION MANUAL
|
||||
ACTIVE_ORBITAL_INDICES 1 3 1 2
|
||||
&ERI
|
||||
EPS_INTEGRAL 1E-10
|
||||
METHOD FULL_GPW
|
||||
OPERATOR <ERF(A*R)/R>
|
||||
OPERATOR_PARAMETER 1.0
|
||||
PERIODICITY 0 0 0
|
||||
&END ERI
|
||||
&ERI_GPW
|
||||
CUTOFF 250
|
||||
&END ERI_GPW
|
||||
&FCIDUMP
|
||||
FILENAME __STD_OUT__
|
||||
&END FCIDUMP
|
||||
&END ACTIVE_SPACE
|
||||
&END PRINT
|
||||
&ACTIVE_SPACE
|
||||
ACTIVE_ELECTRONS 2
|
||||
ACTIVE_ORBITALS 2
|
||||
ISOLATED_SYSTEM TRUE
|
||||
ORBITAL_SELECTION MANUAL
|
||||
ACTIVE_ORBITAL_INDICES 1 3 1 2
|
||||
&ERI
|
||||
EPS_INTEGRAL 1E-10
|
||||
METHOD FULL_GPW
|
||||
OPERATOR <ERF(A*R)/R>
|
||||
OPERATOR_PARAMETER 1.0
|
||||
PERIODICITY 0 0 0
|
||||
&END ERI
|
||||
&ERI_GPW
|
||||
CUTOFF 250
|
||||
&END ERI_GPW
|
||||
&FCIDUMP
|
||||
FILENAME __STD_OUT__
|
||||
&END FCIDUMP
|
||||
&END ACTIVE_SPACE
|
||||
|
||||
&END DFT
|
||||
&END FORCE_EVAL
|
||||
|
|
|
|||
|
|
@ -79,28 +79,26 @@
|
|||
&END PRINT
|
||||
&END SCF
|
||||
|
||||
&PRINT
|
||||
&ACTIVE_SPACE
|
||||
ACTIVE_ELECTRONS 2
|
||||
ACTIVE_ORBITALS 2
|
||||
ISOLATED_SYSTEM TRUE
|
||||
ORBITAL_SELECTION MANUAL
|
||||
ACTIVE_ORBITAL_INDICES 1 4
|
||||
&ERI
|
||||
EPS_INTEGRAL 1E-10
|
||||
METHOD FULL_GPW
|
||||
OPERATOR <ERF(A*R)/R>
|
||||
OPERATOR_PARAMETER 1.0
|
||||
PERIODICITY 0 0 0
|
||||
&END ERI
|
||||
&ERI_GPW
|
||||
CUTOFF 250
|
||||
&END ERI_GPW
|
||||
&FCIDUMP
|
||||
FILENAME __STD_OUT__
|
||||
&END FCIDUMP
|
||||
&END ACTIVE_SPACE
|
||||
&END PRINT
|
||||
&ACTIVE_SPACE
|
||||
ACTIVE_ELECTRONS 2
|
||||
ACTIVE_ORBITALS 2
|
||||
ISOLATED_SYSTEM TRUE
|
||||
ORBITAL_SELECTION MANUAL
|
||||
ACTIVE_ORBITAL_INDICES 1 4
|
||||
&ERI
|
||||
EPS_INTEGRAL 1E-10
|
||||
METHOD FULL_GPW
|
||||
OPERATOR <ERF(A*R)/R>
|
||||
OPERATOR_PARAMETER 1.0
|
||||
PERIODICITY 0 0 0
|
||||
&END ERI
|
||||
&ERI_GPW
|
||||
CUTOFF 250
|
||||
&END ERI_GPW
|
||||
&FCIDUMP
|
||||
FILENAME __STD_OUT__
|
||||
&END FCIDUMP
|
||||
&END ACTIVE_SPACE
|
||||
|
||||
&END DFT
|
||||
&END FORCE_EVAL
|
||||
|
|
|
|||
|
|
@ -81,29 +81,26 @@
|
|||
&END PRINT
|
||||
&END SCF
|
||||
|
||||
&PRINT
|
||||
&ACTIVE_SPACE
|
||||
ACTIVE_ELECTRONS 2
|
||||
ACTIVE_ORBITALS 2 2
|
||||
INACTIVE_ELECTRONS 0 0
|
||||
ISOLATED_SYSTEM TRUE
|
||||
ORBITAL_SELECTION MANUAL
|
||||
ACTIVE_ORBITAL_INDICES 1 2
|
||||
&ERI
|
||||
EPS_INTEGRAL 1E-10
|
||||
METHOD FULL_GPW
|
||||
OPERATOR <ERF(A*R)/R>
|
||||
OPERATOR_PARAMETER 1.0
|
||||
PERIODICITY 0 0 0
|
||||
&END ERI
|
||||
&ERI_GPW
|
||||
CUTOFF 250
|
||||
&END ERI_GPW
|
||||
&FCIDUMP
|
||||
FILENAME __STD_OUT__
|
||||
&END FCIDUMP
|
||||
&END ACTIVE_SPACE
|
||||
&END PRINT
|
||||
&ACTIVE_SPACE
|
||||
ACTIVE_ELECTRONS 2
|
||||
ACTIVE_ORBITALS 2
|
||||
ISOLATED_SYSTEM TRUE
|
||||
ORBITAL_SELECTION MANUAL
|
||||
ACTIVE_ORBITAL_INDICES 1 2 1 2
|
||||
&ERI
|
||||
EPS_INTEGRAL 1E-10
|
||||
METHOD FULL_GPW
|
||||
OPERATOR <ERF(A*R)/R>
|
||||
OPERATOR_PARAMETER 1.0
|
||||
PERIODICITY 0 0 0
|
||||
&END ERI
|
||||
&ERI_GPW
|
||||
CUTOFF 250
|
||||
&END ERI_GPW
|
||||
&FCIDUMP
|
||||
FILENAME __STD_OUT__
|
||||
&END FCIDUMP
|
||||
&END ACTIVE_SPACE
|
||||
|
||||
&END DFT
|
||||
&END FORCE_EVAL
|
||||
|
|
|
|||
|
|
@ -29,26 +29,24 @@
|
|||
&END
|
||||
&END XC
|
||||
&POISSON
|
||||
PERIODIC NONE
|
||||
POISSON_SOLVER ANALYTIC
|
||||
&END
|
||||
&PRINT
|
||||
&ACTIVE_SPACE
|
||||
ACTIVE_ELECTRONS 4
|
||||
ACTIVE_ORBITALS 3
|
||||
ORBITAL_SELECTION CANONICAL
|
||||
&ERI
|
||||
METHOD FULL_GPW
|
||||
OPERATOR <1/R>
|
||||
&END
|
||||
&ERI_GPW
|
||||
STORE_WFN T
|
||||
PRINT_LEVEL LOW
|
||||
&END
|
||||
&FCIDUMP
|
||||
&END
|
||||
&END ACTIVE_SPACE
|
||||
PERIODIC NONE
|
||||
POISSON_SOLVER ANALYTIC
|
||||
&END
|
||||
&ACTIVE_SPACE
|
||||
ACTIVE_ELECTRONS 4
|
||||
ACTIVE_ORBITALS 3
|
||||
ORBITAL_SELECTION CANONICAL
|
||||
&ERI
|
||||
METHOD FULL_GPW
|
||||
OPERATOR <1/R>
|
||||
&END
|
||||
&ERI_GPW
|
||||
STORE_WFN T
|
||||
PRINT_LEVEL LOW
|
||||
&END
|
||||
&FCIDUMP
|
||||
&END
|
||||
&END ACTIVE_SPACE
|
||||
&END DFT
|
||||
&SUBSYS
|
||||
&CELL
|
||||
|
|
|
|||
|
|
@ -16,29 +16,27 @@
|
|||
&XC_FUNCTIONAL Pade
|
||||
&END XC_FUNCTIONAL
|
||||
&END XC
|
||||
&PRINT
|
||||
&ACTIVE_SPACE
|
||||
ACTIVE_ELECTRONS 4
|
||||
ACTIVE_ORBITALS 6
|
||||
ORBITAL_SELECTION CANONICAL
|
||||
&ERI
|
||||
METHOD FULL_GPW
|
||||
OPERATOR <1/R>
|
||||
&END
|
||||
&ERI_GPW
|
||||
STORE_WFN T
|
||||
PRINT_LEVEL MEDIUM
|
||||
&END
|
||||
&PRINT_ORBITAL_CUBES
|
||||
ALIST 3 4 1
|
||||
BLIST
|
||||
STRIDE 3
|
||||
FILENAME Active_orbital
|
||||
&END
|
||||
&FCIDUMP
|
||||
&END
|
||||
&END ACTIVE_SPACE
|
||||
&END
|
||||
&ACTIVE_SPACE
|
||||
ACTIVE_ELECTRONS 4
|
||||
ACTIVE_ORBITALS 6
|
||||
ORBITAL_SELECTION CANONICAL
|
||||
&ERI
|
||||
METHOD FULL_GPW
|
||||
OPERATOR <1/R>
|
||||
&END
|
||||
&ERI_GPW
|
||||
STORE_WFN T
|
||||
PRINT_LEVEL MEDIUM
|
||||
&END
|
||||
&PRINT_ORBITAL_CUBES
|
||||
ALIST 3 4 1
|
||||
BLIST
|
||||
STRIDE 3
|
||||
FILENAME Active_orbital
|
||||
&END
|
||||
&FCIDUMP
|
||||
&END
|
||||
&END ACTIVE_SPACE
|
||||
&END DFT
|
||||
&SUBSYS
|
||||
&CELL
|
||||
|
|
|
|||
|
|
@ -40,7 +40,7 @@ case "$with_hdf5" in
|
|||
./configure \
|
||||
--prefix="${pkg_install_dir}" \
|
||||
--libdir="${pkg_install_dir}/lib" \
|
||||
--disable-shared \
|
||||
--enable-fortran \
|
||||
> configure.log 2>&1 || tail -n ${LOG_LINES} configure.log
|
||||
make -j $(get_nprocs) > make.log 2>&1 || tail -n ${LOG_LINES} make.log
|
||||
make -j $(get_nprocs) install > install.log 2>&1 || tail -n ${LOG_LINES} install.log
|
||||
|
|
@ -63,7 +63,7 @@ case "$with_hdf5" in
|
|||
|
||||
esac
|
||||
if [ "$with_hdf5" != "__DONTUSE__" ]; then
|
||||
HDF5_LIBS="-lhdf5 -lhdf5_hl -lz"
|
||||
HDF5_LIBS="-lhdf5 -lhdf5_hl -lhdf5_fortran -lz"
|
||||
if [ "$with_hdf5" != "__SYSTEM__" ]; then
|
||||
cat << EOF > "${BUILDDIR}/setup_hdf5"
|
||||
prepend_path LD_LIBRARY_PATH "$pkg_install_dir/lib"
|
||||
|
|
@ -77,17 +77,10 @@ EOF
|
|||
cat << EOF >> "${BUILDDIR}/setup_hdf5"
|
||||
export HDF5_CFLAGS="${HDF5_CFLAGS}"
|
||||
export HDF5_LDFLAGS="${HDF5_LDFLAGS}"
|
||||
export CP_DFLAGS="\${CP_DFLAGS} IF_MPI(-D__HDF5|)"
|
||||
export CP_DFLAGS="\${CP_DFLAGS} -D__HDF5"
|
||||
export CP_CFLAGS="\${CP_CFLAGS} ${HDF5_CFLAGS}"
|
||||
export CP_LDFLAGS="\${CP_LDFLAGS} ${HDF5_LDFLAGS}"
|
||||
####################################################
|
||||
#
|
||||
# include hdf5 only if sirius is activated and build
|
||||
# depends them on mpi
|
||||
#
|
||||
####################################################
|
||||
|
||||
export CP_LIBS="IF_MPI(${HDF5_LIBS}|) \${CP_LIBS}"
|
||||
export CP_LIBS="${HDF5_LIBS} \${CP_LIBS}"
|
||||
export HDF5_ROOT="$pkg_install_dir"
|
||||
export HDF5_LIBRARIES="$HDF5_LIBS"
|
||||
export HDF5_HL_LIBRARIES="$HDF5_LIBS"
|
||||
|
|
|
|||
Loading…
Add table
Add a link
Reference in a new issue