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quantum-espresso
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FCP output fields are not more printed out when non initialized; as prescribed by the schema tha the Functional is indicated by its short name also in output 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13561 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
pietrodelugas 2017-06-09 20:49:09 +00:00
parent cbc3f9576d
commit 97544fe42c
2 changed files with 15 additions and 13 deletions
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22
Modules/qes_types.f90
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@ -370,11 +370,11 @@ TYPE :: total_energy_type
REAL(DP) :: etxc
LOGICAL :: ewald_ispresent
REAL(DP) :: ewald
LOGICAL :: demet_ispresent
LOGICAL :: demet_ispresent = .FALSE.
REAL(DP) :: demet
LOGICAL :: efieldcorr_ispresent
LOGICAL :: efieldcorr_ispresent = .FALSE.
REAL(DP) :: efieldcorr
LOGICAL :: potentiostat_contr_ispresent
LOGICAL :: potentiostat_contr_ispresent = .FALSE.
REAL(DP) :: potentiostat_contr
!
END TYPE total_energy_type
@ -1152,9 +1152,9 @@ TYPE :: step_type
TYPE(matrix_type) :: forces
LOGICAL :: stress_ispresent
TYPE(matrix_type) :: stress
LOGICAL :: FCP_force_ispresent
REAL(DP) :: FCP_force
LOGICAL :: FCP_tot_charge_ispresent
LOGICAL :: FCP_force_ispresent = .FALSE.
REAL(DP) :: FCP_force
LOGICAL :: FCP_tot_charge_ispresent =.FALSE.
REAL(DP) :: FCP_tot_charge
!
END TYPE step_type
@ -1190,15 +1190,15 @@ TYPE :: output_type
TYPE(magnetization_type) :: magnetization
TYPE(total_energy_type) :: total_energy
TYPE(band_structure_type) :: band_structure
LOGICAL :: forces_ispresent
LOGICAL :: forces_ispresent = .FALSE.
TYPE(matrix_type) :: forces
LOGICAL :: stress_ispresent
LOGICAL :: stress_ispresent = .FALSE.
TYPE(matrix_type) :: stress
LOGICAL :: electric_field_ispresent
LOGICAL :: electric_field_ispresent = .FALSE.
TYPE(outputElectricField_type) :: electric_field
LOGICAL :: FCP_force_ispresent
LOGICAL :: FCP_force_ispresent = .FALSE.
REAL(DP) :: FCP_force
LOGICAL :: FCP_tot_charge_ispresent
LOGICAL :: FCP_tot_charge_ispresent = .FALSE.
REAL(DP) :: FCP_tot_charge
!
END TYPE output_type

6
PW/src/pw_restart_new.f90
View File

@ -86,7 +86,7 @@ MODULE pw_restart_new
USE noncollin_module, ONLY : angle1, angle2, i_cons, mcons, bfield, magtot_nc, &
lambda
USE ions_base, ONLY : amass
USE funct, ONLY : get_dft_name, get_inlc, get_nonlocc_name, dft_is_nonlocc
USE funct, ONLY : get_dft_short, get_inlc, get_nonlocc_name, dft_is_nonlocc
USE kernel_table, ONLY : vdw_table_name
USE scf, ONLY : rho
USE force_mod, ONLY : lforce, sumfor, force, sigma, lstres
@ -277,7 +277,7 @@ MODULE pw_restart_new
! ... DFT
!-------------------------------------------------------------------------------
!
dft_name = get_dft_name()
dft_name = get_dft_short()
inlc = get_inlc()
!
CALL qexsd_init_dft(output%dft, dft_name, .TRUE., dft_is_hybrid(), &
@ -353,7 +353,9 @@ MODULE pw_restart_new
IF (lfcpopt .OR. lfcpdyn ) THEN
output%total_energy%potentiostat_contr_ispresent = .TRUE.
output%total_energy%potentiostat_contr = ef * tot_charge/e2
output%FCP_tot_charge_ispresent = .TRUE.
output%FCP_tot_charge = tot_charge
output%FCP_force_ispresent = .TRUE.
output%FCP_force = fcp_mu - ef
END IF
!