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debug embed
This commit is contained in:
rybkinjr
rybkinjr
parent
61ac7f434a
commit
d22e34f677
2 changed files with 191 additions and 191 deletions
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@ -1288,7 +1288,7 @@ CONTAINS
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! Resp charges
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IF (PRESENT(rhs)) qs_env%rhs => rhs
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END SUBROUTINE set_qs_env
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END SUBROUTINE set_qs_env
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! **************************************************************************************************
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!> \brief allocates and intitializes a qs_env
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@ -1298,15 +1298,15 @@ END SUBROUTINE set_qs_env
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!> 12.2002 created [fawzi]
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!> \author Fawzi Mohamed
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! **************************************************************************************************
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SUBROUTINE qs_env_create(qs_env, globenv)
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SUBROUTINE qs_env_create(qs_env, globenv)
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TYPE(qs_environment_type), POINTER :: qs_env
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TYPE(global_environment_type), OPTIONAL, POINTER :: globenv
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CHARACTER(len=*), PARAMETER :: routineN = 'qs_env_create', routineP = moduleN//':'//routineN
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ALLOCATE (qs_env)
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CALL init_qs_env(qs_env, globenv=globenv)
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END SUBROUTINE qs_env_create
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ALLOCATE (qs_env)
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CALL init_qs_env(qs_env, globenv=globenv)
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END SUBROUTINE qs_env_create
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! **************************************************************************************************
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!> \brief retains the given qs_env (see doc/ReferenceCounting.html)
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@ -1315,15 +1315,15 @@ END SUBROUTINE qs_env_create
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!> 12.2002 created [fawzi]
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!> \author Fawzi Mohamed
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! **************************************************************************************************
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SUBROUTINE qs_env_retain(qs_env)
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SUBROUTINE qs_env_retain(qs_env)
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TYPE(qs_environment_type), POINTER :: qs_env
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CHARACTER(len=*), PARAMETER :: routineN = 'qs_env_retain', routineP = moduleN//':'//routineN
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CPASSERT(ASSOCIATED(qs_env))
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CPASSERT(qs_env%ref_count > 0)
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qs_env%ref_count = qs_env%ref_count+1
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END SUBROUTINE qs_env_retain
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CPASSERT(ASSOCIATED(qs_env))
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CPASSERT(qs_env%ref_count > 0)
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qs_env%ref_count = qs_env%ref_count+1
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END SUBROUTINE qs_env_retain
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! **************************************************************************************************
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!> \brief releases the given qs_env (see doc/ReferenceCounting.html)
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@ -1333,200 +1333,200 @@ END SUBROUTINE qs_env_retain
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!> 06.2018 polar_env added (MK)
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!> \author Fawzi Mohamed
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! **************************************************************************************************
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SUBROUTINE qs_env_release(qs_env)
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SUBROUTINE qs_env_release(qs_env)
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TYPE(qs_environment_type), POINTER :: qs_env
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CHARACTER(len=*), PARAMETER :: routineN = 'qs_env_release', routineP = moduleN//':'//routineN
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INTEGER :: i
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IF (ASSOCIATED(qs_env)) THEN
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CPASSERT(qs_env%ref_count > 0)
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qs_env%ref_count = qs_env%ref_count-1
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IF (qs_env%ref_count < 1) THEN
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CALL cell_release(qs_env%super_cell)
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IF (ASSOCIATED(qs_env%mos)) THEN
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DO i = 1, SIZE(qs_env%mos)
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CALL deallocate_mo_set(qs_env%mos(i)%mo_set)
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END DO
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DEALLOCATE (qs_env%mos)
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END IF
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IF (ASSOCIATED(qs_env%mos_aux_fit)) THEN
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DO i = 1, SIZE(qs_env%mos_aux_fit)
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CALL deallocate_mo_set(qs_env%mos_aux_fit(i)%mo_set)
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END DO
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DEALLOCATE (qs_env%mos_aux_fit)
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END IF
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IF (ASSOCIATED(qs_env)) THEN
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CPASSERT(qs_env%ref_count > 0)
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qs_env%ref_count = qs_env%ref_count-1
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IF (qs_env%ref_count < 1) THEN
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CALL cell_release(qs_env%super_cell)
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IF (ASSOCIATED(qs_env%mos)) THEN
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DO i = 1, SIZE(qs_env%mos)
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CALL deallocate_mo_set(qs_env%mos(i)%mo_set)
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END DO
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DEALLOCATE (qs_env%mos)
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END IF
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IF (ASSOCIATED(qs_env%mos_aux_fit)) THEN
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DO i = 1, SIZE(qs_env%mos_aux_fit)
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CALL deallocate_mo_set(qs_env%mos_aux_fit(i)%mo_set)
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END DO
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DEALLOCATE (qs_env%mos_aux_fit)
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END IF
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IF (ASSOCIATED(qs_env%mo_derivs)) THEN
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DO I = 1, SIZE(qs_env%mo_derivs)
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CALL dbcsr_release_p(qs_env%mo_derivs(I)%matrix)
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ENDDO
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DEALLOCATE (qs_env%mo_derivs)
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ENDIF
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IF (ASSOCIATED(qs_env%mo_derivs_aux_fit)) THEN
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DO I = 1, SIZE(qs_env%mo_derivs_aux_fit)
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CALL cp_fm_release(qs_env%mo_derivs_aux_fit(I)%matrix)
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ENDDO
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DEALLOCATE (qs_env%mo_derivs_aux_fit)
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ENDIF
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IF (ASSOCIATED(qs_env%mo_loc_history)) THEN
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DO I = 1, SIZE(qs_env%mo_loc_history)
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CALL cp_fm_release(qs_env%mo_loc_history(I)%matrix)
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ENDDO
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DEALLOCATE (qs_env%mo_loc_history)
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ENDIF
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IF (ASSOCIATED(qs_env%rtp)) THEN
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CALL rt_prop_release(qs_env%rtp)
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DEALLOCATE (qs_env%rtp)
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END IF
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IF (ASSOCIATED(qs_env%outer_scf_history)) THEN
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DEALLOCATE (qs_env%outer_scf_history)
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qs_env%outer_scf_ihistory = 0
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ENDIF
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IF (ASSOCIATED(qs_env%gradient_history)) &
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DEALLOCATE (qs_env%gradient_history)
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IF (ASSOCIATED(qs_env%variable_history)) &
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DEALLOCATE (qs_env%variable_history)
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IF (ASSOCIATED(qs_env%oce)) CALL deallocate_oce_set(qs_env%oce)
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IF (ASSOCIATED(qs_env%local_rho_set)) THEN
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CALL local_rho_set_release(qs_env%local_rho_set)
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END IF
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IF (ASSOCIATED(qs_env%hartree_local)) THEN
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CALL hartree_local_release(qs_env%hartree_local)
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END IF
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CALL scf_c_release(qs_env%scf_control)
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CALL rel_c_release(qs_env%rel_control)
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IF (ASSOCIATED(qs_env%linres_control)) THEN
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CALL linres_control_release(qs_env%linres_control)
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END IF
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IF (ASSOCIATED(qs_env%almo_scf_env)) THEN
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CALL almo_scf_env_release(qs_env%almo_scf_env)
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ENDIF
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IF (ASSOCIATED(qs_env%ls_scf_env)) THEN
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CALL ls_scf_release(qs_env%ls_scf_env)
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ENDIF
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CALL molecular_scf_guess_env_destroy(qs_env%molecular_scf_guess_env)
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IF (ASSOCIATED(qs_env%transport_env)) THEN
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CALL transport_env_release(qs_env%transport_env)
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ENDIF
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!Only if do_xas_calculation
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IF (ASSOCIATED(qs_env%xas_env)) THEN
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CALL xas_env_release(qs_env%xas_env)
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END IF
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CALL ewald_env_release(qs_env%ewald_env)
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CALL ewald_pw_release(qs_env%ewald_pw)
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IF (ASSOCIATED(qs_env%image_matrix)) THEN
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DEALLOCATE (qs_env%image_matrix)
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ENDIF
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IF (ASSOCIATED(qs_env%ipiv)) THEN
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DEALLOCATE (qs_env%ipiv)
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ENDIF
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IF (ASSOCIATED(qs_env%image_coeff)) THEN
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DEALLOCATE (qs_env%image_coeff)
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ENDIF
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! ZMP
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IF (ASSOCIATED(qs_env%rho_external)) THEN
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CALL qs_rho_release(qs_env%rho_external)
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END IF
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IF (ASSOCIATED(qs_env%external_vxc)) THEN
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CALL pw_release(qs_env%external_vxc%pw)
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DEALLOCATE (qs_env%external_vxc)
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ENDIF
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IF (ASSOCIATED(qs_env%mask)) THEN
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CALL pw_release(qs_env%mask%pw)
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DEALLOCATE (qs_env%mask)
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ENDIF
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IF (ASSOCIATED(qs_env%active_space)) THEN
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CALL release_active_space_type(qs_env%active_space)
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ENDIF
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! Embedding potentials if provided as input
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IF (qs_env%given_embed_pot) THEN
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CALL pw_release(qs_env%embed_pot%pw)
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DEALLOCATE (qs_env%embed_pot)
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IF (ASSOCIATED(qs_env%spin_embed_pot)) THEN
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CALL pw_release(qs_env%spin_embed_pot%pw)
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DEALLOCATE (qs_env%spin_embed_pot)
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IF (ASSOCIATED(qs_env%mo_derivs)) THEN
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DO I = 1, SIZE(qs_env%mo_derivs)
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CALL dbcsr_release_p(qs_env%mo_derivs(I)%matrix)
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ENDDO
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DEALLOCATE (qs_env%mo_derivs)
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ENDIF
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ENDIF
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! Polarisability tensor
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CALL polar_env_release(qs_env%polar_env)
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IF (ASSOCIATED(qs_env%mo_derivs_aux_fit)) THEN
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DO I = 1, SIZE(qs_env%mo_derivs_aux_fit)
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CALL cp_fm_release(qs_env%mo_derivs_aux_fit(I)%matrix)
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ENDDO
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DEALLOCATE (qs_env%mo_derivs_aux_fit)
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ENDIF
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CALL qs_charges_release(qs_env%qs_charges)
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CALL qs_ks_release(qs_env%ks_env)
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CALL qs_ks_qmmm_release(qs_env%ks_qmmm_env)
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CALL wfi_release(qs_env%wf_history)
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CALL scf_env_release(qs_env%scf_env)
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CALL mpools_release(qs_env%mpools)
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CALL mpools_release(qs_env%mpools_aux_fit)
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CALL section_vals_release(qs_env%input)
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CALL cp_ddapc_release(qs_env%cp_ddapc_env)
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CALL cp_ddapc_ewald_release(qs_env%cp_ddapc_ewald)
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CALL efield_berry_release(qs_env%efield)
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IF (ASSOCIATED(qs_env%x_data)) THEN
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CALL hfx_release(qs_env%x_data)
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END IF
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IF (ASSOCIATED(qs_env%et_coupling)) THEN
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CALL et_coupling_release(qs_env%et_coupling)
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END IF
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IF (ASSOCIATED(qs_env%dftb_potential)) THEN
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CALL qs_dftb_pairpot_release(qs_env%dftb_potential)
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END IF
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IF (ASSOCIATED(qs_env%se_taper)) THEN
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CALL se_taper_release(qs_env%se_taper)
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END IF
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IF (ASSOCIATED(qs_env%se_store_int_env)) THEN
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CALL semi_empirical_si_release(qs_env%se_store_int_env)
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END IF
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IF (ASSOCIATED(qs_env%se_nddo_mpole)) THEN
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CALL nddo_mpole_release(qs_env%se_nddo_mpole)
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END IF
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IF (ASSOCIATED(qs_env%se_nonbond_env)) THEN
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CALL fist_nonbond_env_release(qs_env%se_nonbond_env)
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END IF
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IF (ASSOCIATED(qs_env%admm_env)) THEN
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CALL admm_env_release(qs_env%admm_env)
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END IF
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IF (ASSOCIATED(qs_env%lri_env)) THEN
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CALL lri_env_release(qs_env%lri_env)
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END IF
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IF (ASSOCIATED(qs_env%lri_density)) THEN
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CALL lri_density_release(qs_env%lri_density)
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END IF
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IF (ASSOCIATED(qs_env%mp2_env)) THEN
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CALL mp2_env_release(qs_env%mp2_env)
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END IF
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IF (ASSOCIATED(qs_env%kg_env)) THEN
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CALL kg_env_release(qs_env%kg_env)
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END IF
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IF (ASSOCIATED(qs_env%mo_loc_history)) THEN
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DO I = 1, SIZE(qs_env%mo_loc_history)
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CALL cp_fm_release(qs_env%mo_loc_history(I)%matrix)
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ENDDO
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DEALLOCATE (qs_env%mo_loc_history)
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ENDIF
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IF (ASSOCIATED(qs_env%rtp)) THEN
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CALL rt_prop_release(qs_env%rtp)
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DEALLOCATE (qs_env%rtp)
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END IF
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IF (ASSOCIATED(qs_env%outer_scf_history)) THEN
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DEALLOCATE (qs_env%outer_scf_history)
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qs_env%outer_scf_ihistory = 0
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ENDIF
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IF (ASSOCIATED(qs_env%gradient_history)) &
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DEALLOCATE (qs_env%gradient_history)
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IF (ASSOCIATED(qs_env%variable_history)) &
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DEALLOCATE (qs_env%variable_history)
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IF (ASSOCIATED(qs_env%oce)) CALL deallocate_oce_set(qs_env%oce)
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IF (ASSOCIATED(qs_env%local_rho_set)) THEN
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CALL local_rho_set_release(qs_env%local_rho_set)
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END IF
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IF (ASSOCIATED(qs_env%hartree_local)) THEN
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CALL hartree_local_release(qs_env%hartree_local)
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END IF
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CALL scf_c_release(qs_env%scf_control)
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CALL rel_c_release(qs_env%rel_control)
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! dispersion
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CALL qs_dispersion_release(qs_env%dispersion_env)
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IF (ASSOCIATED(qs_env%linres_control)) THEN
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CALL linres_control_release(qs_env%linres_control)
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END IF
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IF (ASSOCIATED(qs_env%WannierCentres)) THEN
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DO i = 1, SIZE(qs_env%WannierCentres)
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DEALLOCATE (qs_env%WannierCentres(i)%WannierHamDiag)
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DEALLOCATE (qs_env%WannierCentres(i)%centres)
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ENDDO
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DEALLOCATE (qs_env%WannierCentres)
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ENDIF
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! Resp charges
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IF (ASSOCIATED(qs_env%rhs)) DEALLOCATE (qs_env%rhs)
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! now we are ready to deallocate the full structure
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DEALLOCATE (qs_env)
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IF (ASSOCIATED(qs_env%almo_scf_env)) THEN
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CALL almo_scf_env_release(qs_env%almo_scf_env)
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ENDIF
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IF (ASSOCIATED(qs_env%ls_scf_env)) THEN
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CALL ls_scf_release(qs_env%ls_scf_env)
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ENDIF
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CALL molecular_scf_guess_env_destroy(qs_env%molecular_scf_guess_env)
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IF (ASSOCIATED(qs_env%transport_env)) THEN
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CALL transport_env_release(qs_env%transport_env)
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ENDIF
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!Only if do_xas_calculation
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IF (ASSOCIATED(qs_env%xas_env)) THEN
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CALL xas_env_release(qs_env%xas_env)
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END IF
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CALL ewald_env_release(qs_env%ewald_env)
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CALL ewald_pw_release(qs_env%ewald_pw)
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IF (ASSOCIATED(qs_env%image_matrix)) THEN
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DEALLOCATE (qs_env%image_matrix)
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ENDIF
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IF (ASSOCIATED(qs_env%ipiv)) THEN
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DEALLOCATE (qs_env%ipiv)
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ENDIF
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IF (ASSOCIATED(qs_env%image_coeff)) THEN
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DEALLOCATE (qs_env%image_coeff)
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ENDIF
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! ZMP
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IF (ASSOCIATED(qs_env%rho_external)) THEN
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CALL qs_rho_release(qs_env%rho_external)
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END IF
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IF (ASSOCIATED(qs_env%external_vxc)) THEN
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CALL pw_release(qs_env%external_vxc%pw)
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DEALLOCATE (qs_env%external_vxc)
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ENDIF
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IF (ASSOCIATED(qs_env%mask)) THEN
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CALL pw_release(qs_env%mask%pw)
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DEALLOCATE (qs_env%mask)
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ENDIF
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IF (ASSOCIATED(qs_env%active_space)) THEN
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CALL release_active_space_type(qs_env%active_space)
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ENDIF
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! Embedding potentials if provided as input
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IF (qs_env%given_embed_pot) THEN
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CALL pw_release(qs_env%embed_pot%pw)
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DEALLOCATE (qs_env%embed_pot)
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IF (ASSOCIATED(qs_env%spin_embed_pot)) THEN
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CALL pw_release(qs_env%spin_embed_pot%pw)
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DEALLOCATE (qs_env%spin_embed_pot)
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ENDIF
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ENDIF
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! Polarisability tensor
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CALL polar_env_release(qs_env%polar_env)
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CALL qs_charges_release(qs_env%qs_charges)
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CALL qs_ks_release(qs_env%ks_env)
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CALL qs_ks_qmmm_release(qs_env%ks_qmmm_env)
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CALL wfi_release(qs_env%wf_history)
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CALL scf_env_release(qs_env%scf_env)
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CALL mpools_release(qs_env%mpools)
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CALL mpools_release(qs_env%mpools_aux_fit)
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CALL section_vals_release(qs_env%input)
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CALL cp_ddapc_release(qs_env%cp_ddapc_env)
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CALL cp_ddapc_ewald_release(qs_env%cp_ddapc_ewald)
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CALL efield_berry_release(qs_env%efield)
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IF (ASSOCIATED(qs_env%x_data)) THEN
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CALL hfx_release(qs_env%x_data)
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END IF
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IF (ASSOCIATED(qs_env%et_coupling)) THEN
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CALL et_coupling_release(qs_env%et_coupling)
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END IF
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IF (ASSOCIATED(qs_env%dftb_potential)) THEN
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CALL qs_dftb_pairpot_release(qs_env%dftb_potential)
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END IF
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IF (ASSOCIATED(qs_env%se_taper)) THEN
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CALL se_taper_release(qs_env%se_taper)
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END IF
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IF (ASSOCIATED(qs_env%se_store_int_env)) THEN
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CALL semi_empirical_si_release(qs_env%se_store_int_env)
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END IF
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IF (ASSOCIATED(qs_env%se_nddo_mpole)) THEN
|
||||
CALL nddo_mpole_release(qs_env%se_nddo_mpole)
|
||||
END IF
|
||||
IF (ASSOCIATED(qs_env%se_nonbond_env)) THEN
|
||||
CALL fist_nonbond_env_release(qs_env%se_nonbond_env)
|
||||
END IF
|
||||
IF (ASSOCIATED(qs_env%admm_env)) THEN
|
||||
CALL admm_env_release(qs_env%admm_env)
|
||||
END IF
|
||||
IF (ASSOCIATED(qs_env%lri_env)) THEN
|
||||
CALL lri_env_release(qs_env%lri_env)
|
||||
END IF
|
||||
IF (ASSOCIATED(qs_env%lri_density)) THEN
|
||||
CALL lri_density_release(qs_env%lri_density)
|
||||
END IF
|
||||
IF (ASSOCIATED(qs_env%mp2_env)) THEN
|
||||
CALL mp2_env_release(qs_env%mp2_env)
|
||||
END IF
|
||||
IF (ASSOCIATED(qs_env%kg_env)) THEN
|
||||
CALL kg_env_release(qs_env%kg_env)
|
||||
END IF
|
||||
|
||||
! dispersion
|
||||
CALL qs_dispersion_release(qs_env%dispersion_env)
|
||||
|
||||
IF (ASSOCIATED(qs_env%WannierCentres)) THEN
|
||||
DO i = 1, SIZE(qs_env%WannierCentres)
|
||||
DEALLOCATE (qs_env%WannierCentres(i)%WannierHamDiag)
|
||||
DEALLOCATE (qs_env%WannierCentres(i)%centres)
|
||||
ENDDO
|
||||
DEALLOCATE (qs_env%WannierCentres)
|
||||
ENDIF
|
||||
! Resp charges
|
||||
IF (ASSOCIATED(qs_env%rhs)) DEALLOCATE (qs_env%rhs)
|
||||
! now we are ready to deallocate the full structure
|
||||
DEALLOCATE (qs_env)
|
||||
END IF
|
||||
END IF
|
||||
END IF
|
||||
|
||||
NULLIFY (qs_env)
|
||||
NULLIFY (qs_env)
|
||||
|
||||
END SUBROUTINE qs_env_release
|
||||
END SUBROUTINE qs_env_release
|
||||
|
||||
END MODULE qs_environment_types
|
||||
|
|
|
|||
|
|
@ -145,7 +145,7 @@ CONTAINS
|
|||
output_unit
|
||||
INTEGER, ALLOCATABLE, DIMENSION(:) :: ipiv
|
||||
LOGICAL :: has_resp
|
||||
REAL(KIND=dp), DIMENSION(:), POINTER :: rhs_to_save = > Null()
|
||||
REAL(KIND=dp), DIMENSION(:), POINTER :: rhs_to_save
|
||||
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
|
||||
TYPE(cell_type), POINTER :: cell
|
||||
TYPE(cp_logger_type), POINTER :: logger
|
||||
|
|
|
|||
Loading…
Add table
Add a link
Reference in a new issue