mirror of https://gitlab.com/QEF/q-e.git
166 lines
4.6 KiB
Fortran
166 lines
4.6 KiB
Fortran
!
|
|
! Copyright (C) 2016 National Institute of Advanced Industrial Science and Technology (AIST)
|
|
! [ This code is written by Satomichi Nishihara. ]
|
|
!
|
|
! This file is distributed under the terms of the
|
|
! GNU General Public License. See the file `License'
|
|
! in the root directory of the present distribution,
|
|
! or http://www.gnu.org/copyleft/gpl.txt .
|
|
!
|
|
!---------------------------------------------------------------------------
|
|
SUBROUTINE print_chempot_lauerism(rismt, ierr)
|
|
!---------------------------------------------------------------------------
|
|
!
|
|
! ... print Laue-RISM's charges and chemical potentials
|
|
!
|
|
USE constants, ONLY : RYTOEV
|
|
USE err_rism, ONLY : IERR_RISM_NULL, IERR_RISM_INCORRECT_DATA_TYPE
|
|
USE io_global, ONLY : stdout
|
|
USE kinds, ONLY : DP
|
|
USE molecule_const, ONLY : RY_TO_KJMOLm1, RY_TO_KCALMOLm1
|
|
USE mp, ONLY : mp_sum
|
|
USE rism, ONLY : rism_type, ITYPE_LAUERISM
|
|
USE solvmol, ONLY : nsolV, solVs, get_nuniq_in_solVs, &
|
|
& iuniq_to_isite, isite_to_isolV
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(rism_type), INTENT(IN) :: rismt
|
|
INTEGER, INTENT(OUT) :: ierr
|
|
!
|
|
INTEGER, PARAMETER :: LEN_LABEL = 16
|
|
!
|
|
INTEGER :: nq
|
|
INTEGER :: iq
|
|
INTEGER :: iiq
|
|
INTEGER :: iv
|
|
INTEGER :: isolV
|
|
INTEGER :: natom
|
|
REAL(DP) :: rho
|
|
REAL(DP), ALLOCATABLE :: nsol(:)
|
|
REAL(DP), ALLOCATABLE :: qsol(:)
|
|
REAL(DP), ALLOCATABLE :: usgf(:)
|
|
REAL(DP) :: usol_eV
|
|
REAL(DP) :: usol_kJ
|
|
REAL(DP) :: usol_kcal
|
|
CHARACTER(LEN=LEN_LABEL) :: label1
|
|
CHARACTER(LEN=LEN_LABEL) :: label2
|
|
!
|
|
! ... number of sites in solvents
|
|
nq = get_nuniq_in_solVs()
|
|
!
|
|
! ... check data type
|
|
IF (rismt%itype /= ITYPE_LAUERISM) THEN
|
|
ierr = IERR_RISM_INCORRECT_DATA_TYPE
|
|
RETURN
|
|
END IF
|
|
!
|
|
IF (rismt%mp_site%nsite < nq) THEN
|
|
ierr = IERR_RISM_INCORRECT_DATA_TYPE
|
|
RETURN
|
|
END IF
|
|
!
|
|
! ... allocate memory
|
|
ALLOCATE(nsol(nsolV + 1))
|
|
ALLOCATE(qsol(nsolV + 1))
|
|
ALLOCATE(usgf(nsolV + 1))
|
|
nsol = 0.0_DP
|
|
qsol = 0.0_DP
|
|
usgf = 0.0_DP
|
|
!
|
|
! ... sum charges and chemical potentials
|
|
DO iq = rismt%mp_site%isite_start, rismt%mp_site%isite_end
|
|
iiq = iq - rismt%mp_site%isite_start + 1
|
|
iv = iuniq_to_isite(1, iq)
|
|
isolV = isite_to_isolV(iv)
|
|
natom = solVs(isolV)%natom
|
|
!
|
|
nsol(isolV) = nsol(isolV) + rismt%nsol(iiq) / DBLE(natom)
|
|
qsol(isolV) = qsol(isolV) + rismt%qsol(iiq)
|
|
usgf(isolV) = usgf(isolV) + rismt%usol_GF(iiq)
|
|
END DO
|
|
!
|
|
nsol(nsolV + 1) = 0.0_DP
|
|
qsol(nsolV + 1) = 0.0_DP
|
|
usgf(nsolV + 1) = 0.0_DP
|
|
DO isolV = 1, nsolV
|
|
nsol(nsolV + 1) = nsol(nsolV + 1) + nsol(isolV)
|
|
qsol(nsolV + 1) = qsol(nsolV + 1) + qsol(isolV)
|
|
usgf(nsolV + 1) = usgf(nsolV + 1) + usgf(isolV)
|
|
END DO
|
|
!
|
|
CALL mp_sum(nsol, rismt%mp_site%inter_sitg_comm)
|
|
CALL mp_sum(qsol, rismt%mp_site%inter_sitg_comm)
|
|
CALL mp_sum(usgf, rismt%mp_site%inter_sitg_comm)
|
|
!
|
|
! ... write numbers
|
|
WRITE(stdout, '()')
|
|
WRITE(stdout, '(5X,"Total number of solvent (in expand-cell)")')
|
|
!
|
|
DO isolV = 1, nsolV
|
|
!
|
|
label1 = solVs(isolV)%name
|
|
WRITE(stdout, 100) label1, nsol(isolV)
|
|
!
|
|
100 FORMAT(5X,A10,X,F12.6)
|
|
!
|
|
END DO
|
|
!
|
|
! ... write charges
|
|
WRITE(stdout, '()')
|
|
WRITE(stdout, '(5X,"Total charge of solvent (in expand-cell)")')
|
|
!
|
|
DO isolV = 1, (nsolV + 1)
|
|
!
|
|
IF (isolV <= nsolV) THEN
|
|
label1 = solVs(isolV)%name
|
|
ELSE
|
|
label1 = 'Total '
|
|
END IF
|
|
WRITE(stdout, 200) label1, qsol(isolV)
|
|
!
|
|
200 FORMAT(5X,A10,X,F12.6,' e')
|
|
!
|
|
END DO
|
|
!
|
|
! ... write chemical potentials
|
|
WRITE(stdout, '()')
|
|
WRITE(stdout, '(5X,"Chemical potential of solvation (in expand-cell)")')
|
|
!
|
|
DO isolV = 1, (nsolV + 1)
|
|
!
|
|
IF (isolV <= nsolV) THEN
|
|
label1 = solVs(isolV)%name
|
|
ELSE
|
|
label1 = 'Total '
|
|
END IF
|
|
label2 = 'GaussFluct'
|
|
usol_eV = usgf(isolV) * RYTOEV
|
|
usol_kJ = usgf(isolV) * RY_TO_KJMOLm1
|
|
usol_kcal = usgf(isolV) * RY_TO_KCALMOLm1
|
|
#if defined (__DEBUG_RISM)
|
|
WRITE(stdout, 300) label1, label2, usol_eV, usol_kJ, usol_kcal
|
|
#else
|
|
WRITE(stdout, 300) label1, label2, usol_kcal
|
|
#endif
|
|
!
|
|
#if defined (__DEBUG_RISM)
|
|
300 FORMAT(5X,A10,X,A10,X,E14.6,' eV',E14.6,' kJ/mol',E14.6,' kcal/mol')
|
|
#else
|
|
300 FORMAT(5X,A10,X,A10,X,E14.6,' kcal/mol')
|
|
#endif
|
|
!
|
|
END DO
|
|
!
|
|
WRITE(stdout, '()')
|
|
!
|
|
! ... deallocate memory
|
|
DEALLOCATE(nsol)
|
|
DEALLOCATE(qsol)
|
|
DEALLOCATE(usgf)
|
|
!
|
|
! ... normally done
|
|
ierr = IERR_RISM_NULL
|
|
!
|
|
END SUBROUTINE print_chempot_lauerism
|