Molcas Forum

manna

Member

Registered: 2020-01-07

Posts: 3

CheMPS2 installation in openmolcas interface

Dear Developers,
I am getting following error while recompiling OpenMolcas with CheMPS2 enabled.

Can anybody help please!

home/manna/OpenMolcas-master/src/chemps2_util/chemps2_load2pdm.f90(19): error #7013: This module file was not generated by any release of this compiler.   [HDF5]
  USE HDF5
------^
/home/manna/OpenMolcas-master/src/chemps2_util/chemps2_load2pdm.f90(31): error #6683: A kind type parameter must be a compile-time constant.   [HID_T]
  INTEGER( HID_T )   :: file_h5, group_h5, space_h5, dset_h5 ! Handles
-----------^
/home/manna/OpenMolcas-master/src/chemps2_util/chemps2_load2pdm.f90(33): error #6457: This derived type name has not been declared.   [C_PTR]
  TYPE( C_PTR )      :: f_ptr
--------^
/home/manna/OpenMolcas-master/src/chemps2_util/chemps2_load2pdm.f90(61): error #6404: This name does not have a type, and must have an explicit type.   [H5F_ACC_RDONLY_F]
  CALL h5fopen_f( file_2rdm, H5F_ACC_RDONLY_F, file_h5, hdferr )
-----------------------------^
/home/manna/OpenMolcas-master/src/chemps2_util/chemps2_load2pdm.f90(65): error #6404: This name does not have a type, and must have an explicit type.   [F_PTR]
  f_ptr = C_LOC( two_rdm( 1 ) )
--^
/home/manna/OpenMolcas-master/src/chemps2_util/chemps2_load2pdm.f90(65): error #6404: This name does not have a type, and must have an explicit type.   [C_LOC]
  f_ptr = C_LOC( two_rdm( 1 ) )
----------^
/home/manna/OpenMolcas-master/src/chemps2_util/chemps2_load2pdm.f90(66): error #6404: This name does not have a type, and must have an explicit type.   [H5T_NATIVE_DOUBLE]
  CALL h5dread_f( dset_h5, H5T_NATIVE_DOUBLE, f_ptr, hdferr )
---------------------------^
compilation aborted for /home/manna/OpenMolcas-master/src/chemps2_util/chemps2_load2pdm.f90 (code 1)
make[2]: *** [CMakeFiles/chemps2_util_obj.dir/src/chemps2_util/chemps2_load2pdm.f90.o] Error 1
make[1]: *** [CMakeFiles/chemps2_util_obj.dir/all] Error 2
make: *** [all] Error 2

nikolay

Member

From: Stuttgart

Registered: 2016-03-21

Posts: 54

Re: CheMPS2 installation in openmolcas interface

The error message suggests that you should compile the HDF5 library with the same compiler you compile OpenMolcas.