scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
quantum-espresso/Modules/summary_3drism.f90

306 lines
13 KiB
Fortran
Raw Permalink Blame History

!
! Copyright (C) 2015-2016 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 summary_3drism()
!-----------------------------------------------------------------------
!
! This routine writes on output the 3D-RISM's information obtained
! from the input file and from the setup routine, before starting the
! iterative calculation.
!
! if iverbosity < 1 only a partial summary is done.
!
USE cell_base, ONLY : at, alat
USE control_flags, ONLY : iverbosity
USE io_global, ONLY : stdout
USE kinds, ONLY : DP
USE rism, ONLY : ITYPE_LAUERISM, CLOSURE_HNC, CLOSURE_KH
USE rism3d_facade, ONLY : rism3t, niter, epsv, conv_level, &
& mdiis_size, mdiis_step, ecutsolv, laue_nfit, &
& ireference, IREFERENCE_AVERAGE, IREFERENCE_RIGHT, IREFERENCE_LEFT
USE solute, ONLY : iwall, wall_tau, IWALL_RIGHT, IWALL_LEFT
USE solvmol, ONLY : solVs, get_nuniq_in_solVs, iuniq_to_isite, &
& isite_to_isolV, isite_to_iatom
!
IMPLICIT NONE
!
LOGICAL :: laue
INTEGER :: nsite
INTEGER :: isite
INTEGER :: iisite
INTEGER :: isolV
INTEGER :: iatom
REAL(DP) :: zstart
REAL(DP) :: zend
REAL(DP) :: zstep
REAL(DP) :: zedge1
REAL(DP) :: zedge2
CHARACTER(LEN=8), ALLOCATABLE :: asite(:)
CHARACTER(LEN=3) :: sclosure
CHARACTER(LEN=32) :: sbound
CHARACTER(LEN=32) :: sreference
!
CALL print_solu_info(iverbosity)
!
IF (rism3t%itype == ITYPE_LAUERISM) THEN
laue = .TRUE.
ELSE
laue = .FALSE.
END IF
!
IF (rism3t%closure == CLOSURE_HNC) THEN
sclosure = 'HNC'
ELSE IF (rism3t%closure == CLOSURE_KH) THEN
sclosure = 'KH '
ELSE
sclosure = '???'
END IF
!
IF (laue) THEN
IF (rism3t%lfft%xleft .AND. rism3t%lfft%xright) THEN
sbound = 'Solvent-Slab-Solvent'
ELSE IF (rism3t%lfft%xleft) THEN
sbound = 'Solvent-Slab-Vacuum'
ELSE IF (rism3t%lfft%xright) THEN
sbound = 'Vacuum-Slab-Solvent'
ELSE
sbound = 'Vacuum-Slab-Vacuum'
END IF
!
IF (ireference == IREFERENCE_AVERAGE) THEN
sreference = 'average of both sides'
ELSE IF (ireference == IREFERENCE_RIGHT) THEN
sreference = 'right-hand side'
ELSE IF (ireference == IREFERENCE_LEFT) THEN
sreference = 'left-hand side'
ELSE
sreference = 'not defined'
END IF
!
zstep = rism3t%lfft%zstep
zedge1 = rism3t%lfft%zleft
zedge2 = rism3t%lfft%zleft + rism3t%lfft%zstep
END IF
!
nsite = get_nuniq_in_solVs()
!
ALLOCATE(asite(nsite))
DO isite = 1, nsite
iisite = iuniq_to_isite(1, isite)
isolV = isite_to_isolV(iisite)
iatom = isite_to_iatom(iisite)
asite(isite) = TRIM(ADJUSTL(solVs(isolV)%aname(iatom)))
asite(isite) = ADJUSTR(asite(isite))
END DO
!
WRITE(stdout, '()')
IF (.NOT. laue) THEN
WRITE(stdout, '(5X,"3D-RISM info")')
WRITE(stdout, '(5X,"------------")')
ELSE
WRITE(stdout, '(5X,"Laue-RISM info")')
WRITE(stdout, '(5X,"--------------")')
END IF
WRITE(stdout, '(5X,"closure equation = ",A12)') TRIM(sclosure)
WRITE(stdout, '(5X,"temperature = ",F12.4," kelvin")') rism3t%temp
WRITE(stdout, '(5X,"coulomb smearing radius = ",F12.4," bohr")') rism3t%tau
WRITE(stdout, '(5X,"number of solvent sites = ",I12)') nsite
WRITE(stdout, '(5X,"solvent sites = ",4A8)') asite
IF (iverbosity > 0) THEN
WRITE(stdout, '(5X,"#R-grids in local = ",I12)') rism3t%nr
IF (laue) THEN
WRITE(stdout, '(5X,"#Rz-grids (unit-cell) = ",I12)') rism3t%nrzs
WRITE(stdout, '(5X,"#Rz-grids (expand-cell) = ",I12)') rism3t%nrzl
END IF
WRITE(stdout, '(5X,"#G-grids in local = ",I12)') rism3t%ng
IF (.NOT. laue) THEN
WRITE(stdout, '(5X,"#G-shells in local = ",I12)') rism3t%ngs
ELSE
WRITE(stdout, '(5X,"#Gxy-grids in local = ",I12)') rism3t%ngxy
WRITE(stdout, '(5X,"#Gxy-shells in local = ",I12)') rism3t%ngs
END IF
END IF
WRITE(stdout, '(5X,"number of iterations = ",I12)') niter
WRITE(stdout, '(5X,"convergence threshold = ",1PE12.1)') epsv
WRITE(stdout, '(5X,"convergence level = ",0PF12.4)') conv_level
WRITE(stdout, '(5X,"size of MDIIS = ",I12)') mdiis_size
WRITE(stdout, '(5X,"step of MDIIS = ",0PF12.4)') mdiis_step
WRITE(stdout, '(5X,"solvent cutoff = ",F12.4," Ry")') ecutsolv
WRITE(stdout, '(5X,"Custom grid: ",I8," G-vectors",5X,"FFT dimensions: (",I4,",",I4,",",I4,")")') &
& rism3t%gvec%ngm_g, &
& rism3t%dfft%nr1, &
& rism3t%dfft%nr2, &
& rism3t%dfft%nr3
IF (laue) THEN
WRITE(stdout, '()')
WRITE(stdout, '(5X,"Boundary Conditions : ",A)') TRIM(sbound)
WRITE(stdout, '(5X,"unit-cell (in bohr) : [",2F11.6,"]")') (-0.5_DP * at(3, 3) * alat), &
& (+0.5_DP * at(3, 3) * alat)
WRITE(stdout, '(5X,"expand-cell (in bohr) : [",2F11.6,"]")') (rism3t%lfft%zleft * alat), &
& (rism3t%lfft%zright * alat)
IF (rism3t%lfft%xleft) THEN
zstart = zedge1
zend = zedge2 + zstep * DBLE(rism3t%lfft%izleft_gedge - 1)
WRITE(stdout, '(5X,"solvent of left (in bohr) : [",2F11.6,"]")') (zstart * alat), &
& (zend * alat)
IF (rism3t%lfft%izleft_gedge /= rism3t%lfft%izleft_end) THEN
zstart = zedge1 + zstep * DBLE(rism3t%lfft%izleft_gedge )
zend = zedge2 + zstep * DBLE(rism3t%lfft%izleft_end - 1)
WRITE(stdout, '(5X,"buffer of left (in bohr) : [",2F11.6,"]")') (zstart * alat), &
& (zend * alat)
END IF
#if !defined (__DEBUG_RISM)
IF (iverbosity > 0) THEN
#endif
zstart = zedge1 + zstep * DBLE(rism3t%lfft%izleft_start0 - 1)
zend = zedge2 + zstep * DBLE(rism3t%lfft%izleft_end0 - 1)
WRITE(stdout, '(5X,"Gxy = 0 of left (in bohr) : [",2F11.6,"]")') (zstart * alat), &
& (zend * alat)
#if !defined (__DEBUG_RISM)
END IF
#endif
END IF
IF (rism3t%lfft%xright) THEN
zstart = zedge1 + zstep * DBLE(rism3t%lfft%izright_gedge - 1)
zend = zedge2 + zstep * DBLE(rism3t%lfft%nrz - 1)
WRITE(stdout, '(5X,"solvent of right (in bohr) : [",2F11.6,"]")') (zstart * alat), &
& (zend * alat)
IF (rism3t%lfft%izright_start /= rism3t%lfft%izright_gedge) THEN
zstart = zedge1 + zstep * DBLE(rism3t%lfft%izright_start - 1)
zend = zedge2 + zstep * DBLE(rism3t%lfft%izright_gedge - 2)
WRITE(stdout, '(5X,"buffer of right (in bohr) : [",2F11.6,"]")') (zstart * alat), &
& (zend * alat)
END IF
#if !defined (__DEBUG_RISM)
IF (iverbosity > 0) THEN
#endif
zstart = zedge1 + zstep * DBLE(rism3t%lfft%izright_start0 - 1)
zend = zedge2 + zstep * DBLE(rism3t%lfft%izright_end0 - 1)
WRITE(stdout, '(5X,"Gxy = 0 of right (in bohr) : [",2F11.6,"]")') (zstart * alat), &
& (zend * alat)
#if !defined (__DEBUG_RISM)
END IF
#endif
END IF
IF (iwall == IWALL_RIGHT) THEN
WRITE(stdout, '(5X,"repulsive wall (in bohr) : [",F11.6,A11,"]")') (wall_tau * alat), "+Infinity"
ELSE IF (iwall == IWALL_LEFT) THEN
WRITE(stdout, '(5X,"repulsive wall (in bohr) : [",A11,F11.6,"]")') "-Infinity", (wall_tau * alat)
END IF
WRITE(stdout, '(5X,"reference of potential : ",A)') TRIM(sreference)
WRITE(stdout, '(5X,"#grids to fit at edges of unit-cell =",I5)') laue_nfit
WRITE(stdout, '(5X,"Laue grid: ",I8," Gxy-vectors",5X,"FFT dimensions: (",I4,",",I4,",",I4,")")') &
& rism3t%lfft%ngxy_g, &
& rism3t%dfft%nr1, &
& rism3t%dfft%nr2, &
& rism3t%lfft%nrz
END IF
WRITE(stdout, '()')
!
DEALLOCATE(asite)
!
CALL print_mp_rism3d_info(iverbosity)
!
FLUSH(stdout)
!
END SUBROUTINE summary_3drism
!
!-----------------------------------------------------------------------
SUBROUTINE print_solu_info(iverbosity)
!-----------------------------------------------------------------------
!
USE ions_base, ONLY : nat, atm, ityp
USE constants, ONLY : BOHR_RADIUS_ANGS
USE io_global, ONLY : stdout
USE molecule_const, ONLY : RY_TO_KCALMOLm1
USE solute, ONLY : solU_ljeps, solU_ljsig, solU_ljname, rmax_lj, &
iwall, wall_rho, wall_ljeps, wall_ljsig, wall_lj6, IWALL_NULL
!
IMPLICIT NONE
!
INTEGER, INTENT(IN) :: iverbosity
!
INTEGER :: ia
!
WRITE(stdout, '()')
WRITE(stdout, '(5X,"Solute:")')
WRITE(stdout, '(5X,A)') ' # atom E (kcal/mol) S (angs)'
!
DO ia = 1, nat
!
WRITE(stdout, '(5X,I3,2X,A4,2F14.8,4X,A)') ia, &
& ADJUSTL(atm(ityp(ia))) // ' ', &
& solU_ljeps(ia) * RY_TO_KCALMOLm1, &
& solU_ljsig(ia) * BOHR_RADIUS_ANGS, &
& TRIM(ADJUSTL(solU_ljname(ia)))
!
END DO
!
IF (iwall /= IWALL_NULL) THEN
!
WRITE(stdout, '()')
WRITE(stdout, '(5X,"Wall:")')
WRITE(stdout, '(5X," Density =",F14.8," bohr^-3")') wall_rho
WRITE(stdout, '(5X," E =",F14.8," kcal/mol")') wall_ljeps * RY_TO_KCALMOLm1
WRITE(stdout, '(5X," S =",F14.8," angs")') wall_ljsig * BOHR_RADIUS_ANGS
IF (wall_lj6) THEN
WRITE(stdout, '(5X," the attractive term of -(1/r)^6 is used")')
ELSE
END IF
!
END IF
!
WRITE(stdout, '()')
!
IF (iverbosity > 0) THEN
WRITE(stdout, '(5X,"L.J. cutoff radius = ",F12.4," S")') rmax_lj
WRITE(stdout, '()')
END IF
!
END SUBROUTINE print_solu_info
!
!-----------------------------------------------------------------------
SUBROUTINE print_mp_rism3d_info(iverbosity)
!-----------------------------------------------------------------------
!
USE io_global, ONLY : stdout
USE rism3d_facade, ONLY : rism3t
!
IMPLICIT NONE
!
INTEGER, INTENT(IN) :: iverbosity
!
IF (iverbosity < 1) THEN
RETURN
END IF
!
WRITE(stdout, '()')
WRITE(stdout, '(5X,"MPI for site:")')
WRITE(stdout, '(5X,"number of site groups = ",I12)') rism3t%mp_site%nsitg
WRITE(stdout, '(5X,"#procs in a site group = ",I12)') rism3t%mp_site%nproc_sitg
WRITE(stdout, '(5X,"this proc in a site group = ",I12)') rism3t%mp_site%me_sitg
WRITE(stdout, '(5X,"the root in a site group = ",I12)') rism3t%mp_site%root_sitg
WRITE(stdout, '(5X,"this site group = ",I12)') rism3t%mp_site%my_sitg_id
WRITE(stdout, '(5X,"inter-site group comm. = ",I12)') rism3t%mp_site%inter_sitg_comm
WRITE(stdout, '(5X,"intra-site group comm. = ",I12)') rism3t%mp_site%intra_sitg_comm
WRITE(stdout, '(5X,"total number of sites = ",I12)') rism3t%mp_site%nsite
WRITE(stdout, '(5X,"starting index of sites = ",I12)') rism3t%mp_site%isite_start
WRITE(stdout, '(5X,"ending index of sites = ",I12)') rism3t%mp_site%isite_end
WRITE(stdout, '()')
!
WRITE(stdout, '()')
WRITE(stdout, '(5X,"MPI for task:")')
WRITE(stdout, '(5X,"#procs in a task group = ",I12)') rism3t%mp_task%nproc_task
WRITE(stdout, '(5X,"this proc in a task group = ",I12)') rism3t%mp_task%me_task
WRITE(stdout, '(5X,"the root in a task group = ",I12)') rism3t%mp_task%root_task
WRITE(stdout, '(5X,"task group comm. = ",I12)') rism3t%mp_task%itask_comm
WRITE(stdout, '()')
!
END SUBROUTINE print_mp_rism3d_info
Reference in New Issue View Git Blame Copy Permalink