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fix access to uninitialized environment.

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svn-origin-rev: 17985
This commit is contained in:
Hossein Banihashemian 2017-07-22 08:22:57 +00:00
parent 1bb273e0df
commit 7ad2b909d2
1 changed files with 45 additions and 43 deletions
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88
src/transport.F
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@ -695,55 +695,57 @@ CONTAINS
"DFT%TRANSPORT%PRINT%CURRENT"), cp_p_file)
! check if transport is active i.e. the imaginary dm has been actually passed to cp2k by the external code
IF (do_transport .AND. C_ASSOCIATED(transport_env%ext_c_method_ptr)) THEN
IF (do_transport) THEN
IF (C_ASSOCIATED(transport_env%ext_c_method_ptr)) THEN
! calculate_jrho_resp uses sab_all which is not associated in DFTB environment
IF (dft_control%qs_control%dftb) CPABORT("Current is not available for DFTB.")
! calculate_jrho_resp uses sab_all which is not associated in DFTB environment
IF (dft_control%qs_control%dftb) CPABORT("Current is not available for DFTB.")
! now do the current
IF (do_current_cube) THEN
current_env%gauge = -1
current_env%gauge_init = .FALSE.
! now do the current
IF (do_current_cube) THEN
current_env%gauge = -1
current_env%gauge_init = .FALSE.
NULLIFY (rs, gs)
ALLOCATE (rs, gs)
NULLIFY (rs%pw, gs%pw)
CALL pw_pool_create_pw(auxbas_pw_pool, rs%pw, use_data=REALDATA3D, in_space=REALSPACE)
CALL pw_pool_create_pw(auxbas_pw_pool, gs%pw, use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
NULLIFY (rs, gs)
ALLOCATE (rs, gs)
NULLIFY (rs%pw, gs%pw)
CALL pw_pool_create_pw(auxbas_pw_pool, rs%pw, use_data=REALDATA3D, in_space=REALSPACE)
CALL pw_pool_create_pw(auxbas_pw_pool, gs%pw, use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
NULLIFY (zero)
ALLOCATE (zero)
CALL dbcsr_create(zero, template=transport_env%dm_imag)
CALL dbcsr_copy(zero, transport_env%dm_imag)
CALL dbcsr_set(zero, 0.0_dp)
NULLIFY (zero)
ALLOCATE (zero)
CALL dbcsr_create(zero, template=transport_env%dm_imag)
CALL dbcsr_copy(zero, transport_env%dm_imag)
CALL dbcsr_set(zero, 0.0_dp)
DO dir = 1, 3
CALL pw_zero(rs%pw)
CALL pw_zero(gs%pw)
CALL calculate_jrho_resp(zero, transport_env%dm_imag, &
zero, zero, dir, dir, rs, gs, qs_env, current_env, &
retain_rsgrid=.TRUE.)
SELECT CASE (dir)
CASE (1)
sdir = "-x"
CASE (2)
sdir = "-y"
CASE (3)
sdir = "-z"
END SELECT
ext = sdir//".cube"
unit_nr = cp_print_key_unit_nr(logger, dft_section, "TRANSPORT%PRINT%CURRENT", &
extension=ext, file_status="REPLACE", file_action="WRITE", &
log_filename=.FALSE.)
CALL cp_pw_to_cube(rs%pw, unit_nr, "Transport current", particles=particles, &
stride=section_get_ivals(dft_section, "TRANSPORT%PRINT%CURRENT%STRIDE"))
CALL cp_print_key_finished_output(unit_nr, logger, dft_section, "TRANSPORT%PRINT%CURRENT")
END DO
DO dir = 1, 3
CALL pw_zero(rs%pw)
CALL pw_zero(gs%pw)
CALL calculate_jrho_resp(zero, transport_env%dm_imag, &
zero, zero, dir, dir, rs, gs, qs_env, current_env, &
retain_rsgrid=.TRUE.)
SELECT CASE (dir)
CASE (1)
sdir = "-x"
CASE (2)
sdir = "-y"
CASE (3)
sdir = "-z"
END SELECT
ext = sdir//".cube"
unit_nr = cp_print_key_unit_nr(logger, dft_section, "TRANSPORT%PRINT%CURRENT", &
extension=ext, file_status="REPLACE", file_action="WRITE", &
log_filename=.FALSE.)
CALL cp_pw_to_cube(rs%pw, unit_nr, "Transport current", particles=particles, &
stride=section_get_ivals(dft_section, "TRANSPORT%PRINT%CURRENT%STRIDE"))
CALL cp_print_key_finished_output(unit_nr, logger, dft_section, "TRANSPORT%PRINT%CURRENT")
END DO
CALL dbcsr_deallocate_matrix(zero)
CALL pw_pool_give_back_pw(auxbas_pw_pool, rs%pw)
CALL pw_pool_give_back_pw(auxbas_pw_pool, gs%pw)
DEALLOCATE (rs, gs)
CALL dbcsr_deallocate_matrix(zero)
CALL pw_pool_give_back_pw(auxbas_pw_pool, rs%pw)
CALL pw_pool_give_back_pw(auxbas_pw_pool, gs%pw)
DEALLOCATE (rs, gs)
END IF
END IF
END IF