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quantum-espresso/Modules/summary_1drism.f90

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!
! 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_1drism()
!-----------------------------------------------------------------------
!
! This routine writes on output the 1D-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 control_flags, ONLY : iverbosity
USE io_global, ONLY : stdout
USE kinds, ONLY : DP
USE mp, ONLY : mp_size
USE rism, ONLY : CLOSURE_HNC, CLOSURE_KH
USE rism1d_facade, ONLY : rism1t, niter, epsv, bond_width, &
& dielectric, molesize, mdiis_size, mdiis_step
USE solvmol, ONLY : get_nsite_in_solVs
!
IMPLICIT NONE
!
INTEGER :: nsite
INTEGER :: ngrid
CHARACTER(LEN=3) :: sclosure
!
IF (.NOT. rism1t%is_intra) THEN
RETURN
END IF
!
CALL print_solv_info(iverbosity)
!
IF (rism1t%closure == CLOSURE_HNC) THEN
sclosure = 'HNC'
ELSE IF (rism1t%closure == CLOSURE_KH) THEN
sclosure = 'KH '
ELSE
sclosure = '???'
END IF
!
nsite = get_nsite_in_solVs()
!
ngrid = rism1t%rfft%ngrid
!
WRITE(stdout, '()')
WRITE(stdout, '(5X,"1D-RISM info")')
WRITE(stdout, '(5X,"------------")')
WRITE(stdout, '(5X,"closure equation = ",A12)') TRIM(sclosure)
WRITE(stdout, '(5X,"temperature = ",F12.4," kelvin")') rism1t%temp
WRITE(stdout, '(5X,"coulomb smearing radius = ",F12.4," bohr")') rism1t%tau
WRITE(stdout, '(5X,"number of solvent sites = ",I12)') nsite
IF (iverbosity > 0) THEN
WRITE(stdout, '(5X,"nv * (nv + 1) / 2 = ",I12)') rism1t%nsite
END IF
WRITE(stdout, '(5X,"number of grids = ",I12)') ngrid
WRITE(stdout, '(5X,"maximum of R-space = ",F12.4," bohr")') rism1t%rfft%rgrid(ngrid)
WRITE(stdout, '(5X,"maximum of G-space = ",F12.4," bohr^-1")') rism1t%rfft%ggrid(ngrid)
IF (iverbosity > 0) THEN
WRITE(stdout, '(5X,"#R-grids in local = ",I12)') rism1t%nr
WRITE(stdout, '(5X,"#G-grids in local = ",I12)') rism1t%ng
END IF
WRITE(stdout, '(5X,"number of iterations = ",I12)') niter
WRITE(stdout, '(5X,"convergence threshold = ",1PE12.1)') epsv
WRITE(stdout, '(5X,"Gaussian width of bonds = ",F12.4," bohr")') bond_width
WRITE(stdout, '(5X,"size of MDIIS = ",I12)') mdiis_size
WRITE(stdout, '(5X,"step of MDIIS = ",0PF12.4)') mdiis_step
WRITE(stdout, '(5X,"number of processes = ",I12)') mp_size(rism1t%intra_comm)
IF (dielectric > 0.0_DP) THEN
WRITE(stdout, '()')
WRITE(stdout, '(5X,"--- Dielectrically Consistent RISM is used. ---")')
WRITE(stdout, '(5X,"dielectric constant = ",F12.4)') dielectric
WRITE(stdout, '(5X,"size of molecule = ",F12.4," bohr")') molesize
END IF
WRITE(stdout, '()')
!
CALL print_radfft_info(iverbosity)
!
CALL print_mp_rism1d_info(iverbosity)
!
FLUSH(stdout)
!
END SUBROUTINE summary_1drism
!
!-----------------------------------------------------------------------
SUBROUTINE print_solv_info(iverbosity)
!-----------------------------------------------------------------------
!
USE cell_base, ONLY : omega
USE constants, ONLY : BOHR_RADIUS_ANGS, BOHR_RADIUS_SI, ELECTRON_SI, AU_DEBYE, eps32
USE io_files, ONLY : pseudo_dir, molfile
USE io_global, ONLY : stdout
USE kinds, ONLY : DP
USE molecule_const, ONLY : BOHRm3_TO_MOLLm1, BOHRm3_TO_MOLCMm3, RY_TO_KCALMOLm1
USE solvmol, ONLY : nsolV, solVs, get_nsite_in_solVs, get_nuniq_in_solVs, &
& isite_to_isolV, isite_to_iatom, iuniq_to_nsite, iuniq_to_isite
!
IMPLICIT NONE
!
INTEGER, INTENT(IN) :: iverbosity
!
INTEGER :: isolV
INTEGER :: iatom
INTEGER :: nsite, msite
INTEGER :: nuniq, iuniq
INTEGER :: irho, nrho
REAL(DP) :: rhov
REAL(DP) :: dipv
!
DO isolV = 1, nsolV
!
WRITE(stdout, '()')
!
WRITE(stdout, '(5X,"Molecule #",I2," for ",A," read from file:")') isolV, TRIM(solVs(isolV)%name)
WRITE(stdout, '(5X,A)') TRIM(pseudo_dir) // TRIM (molfile(isolV))
!
IF (ABS(solVs(isolV)%density - solVs(isolV)%subdensity) < eps32) THEN
nrho = 1
ELSE
nrho = 2
END IF
!
DO irho = 1, nrho
IF (irho == 1) THEN
rhov = solVs(isolV)%density
ELSE
rhov = solVs(isolV)%subdensity
END IF
!
IF (nrho == 1) THEN
WRITE(stdout, '(5X,"Density:")')
ELSE IF (irho == 1) THEN
WRITE(stdout, '(5X,"Density (the right-hand side):")')
ELSE
WRITE(stdout, '(5X,"Density (the left-hand side):")')
END IF
WRITE(stdout, '(5X,2X,E16.8," cell^-1")') rhov * omega
WRITE(stdout, '(5X,2X,E16.8," bohr^-3")') rhov
WRITE(stdout, '(5X,2X,E16.8," mol/L")') rhov * BOHRm3_TO_MOLLm1
WRITE(stdout, '(5X,2X,E16.8," g/cm^3")') rhov * solVs(isolV)%mass * BOHRm3_TO_MOLCMm3
END DO
!
IF (solVs(isolV)%permittivity > 0.0_DP) THEN
WRITE(stdout, '(5X,"Permittivity:")')
WRITE(stdout, '(5X,F12.6)') solVs(isolV)%permittivity
END IF
!
IF (solVs(isolV)%is_polar) THEN
dipv = solVs(isolV)%dipole
WRITE(stdout, '(5X,"Dipole-moment:")')
WRITE(stdout, '(5X,2X,E16.8," e*bohr")') dipv
WRITE(stdout, '(5X,2X,E16.8," debye")') dipv * AU_DEBYE
WRITE(stdout, '(5X,2X,E16.8," C*m")') dipv * ELECTRON_SI * BOHR_RADIUS_SI
END IF
!
WRITE(stdout, '(5X,"Number of atoms: ",I3)') solVs(isolV)%natom
!
WRITE(stdout, '(5X,"Atoms:")')
WRITE(stdout, '(5X,A)') &
& ' # atom ' // &
& ' X (angs) Y (angs) Z (angs) Q (e) ' // &
& ' E (kcal/mol) S (angs)'
!
DO iatom = 1, solVs(isolV)%natom
WRITE(stdout, '(5X,I3,2X,A6,6F14.8)') iatom, &
& solVs(isolV)%aname(iatom) // ' ', &
& solVs(isolV)%coord(1:3, iatom) * BOHR_RADIUS_ANGS, &
& solVs(isolV)%charge(iatom), &
& solVs(isolV)%ljeps(iatom) * RY_TO_KCALMOLm1, &
& solVs(isolV)%ljsig(iatom) * BOHR_RADIUS_ANGS
END DO
!
WRITE(stdout, '()')
!
END DO
!
IF (iverbosity > 0) THEN
!
nsite = get_nsite_in_solVs()
WRITE(stdout, '()')
WRITE(stdout, '(5X,"Number of total sites: ",I3)') nsite
WRITE(stdout, '(5X,"Index site -> solvent: ")')
WRITE(stdout, '(5X,20I3)') isite_to_isolV
WRITE(stdout, '(5X,"Index site -> atom (in a solvent): ")')
WRITE(stdout, '(5X,20I3)') isite_to_iatom
WRITE(stdout, '()')
!
nuniq = get_nuniq_in_solVs()
WRITE(stdout, '()')
WRITE(stdout, '(5X,"Number of unique sites: ",I3)') nuniq
WRITE(stdout, '(5X,"Multiplicity of unique site: ")')
WRITE(stdout, '(5X,20I3)') iuniq_to_nsite
WRITE(stdout, '(5X,"Index unique site -> site: ")')
DO iuniq = 1, nuniq
msite = iuniq_to_nsite(iuniq)
WRITE(stdout, '(5X,I3,":",20I3)') iuniq, iuniq_to_isite(1:msite, iuniq)
END DO
WRITE(stdout, '()')
!
END IF
!
END SUBROUTINE print_solv_info
!
!-----------------------------------------------------------------------
SUBROUTINE print_radfft_info(iverbosity)
!-----------------------------------------------------------------------
!
USE io_global, ONLY : stdout
USE rism1d_facade, ONLY : rism1t
!
IMPLICIT NONE
!
INTEGER, INTENT(IN) :: iverbosity
!
INTEGER :: nt
INTEGER :: nt1
INTEGER :: nt2
!
INTEGER, PARAMETER :: MT = 10
!
IF (iverbosity < 1) THEN
RETURN
END IF
!
WRITE(stdout, '()')
!
WRITE(stdout, '(5X,"Radial FFT:")')
WRITE(stdout, '(5X,"number of radial grids = ",I12)') rism1t%rfft%ngrid
WRITE(stdout, '(5X,"number of FFT grids = ",I12)') rism1t%rfft%mgrid
WRITE(stdout, '(5X,"good number of FFT grids = ",I12)') rism1t%rfft%lgrid
!
nt = rism1t%rfft%ngrid
nt1 = MIN(MT, nt)
nt2 = MAX(nt - MT + 1, nt1 + 1)
!
WRITE(stdout, '(5X,"R-space grids:")')
WRITE(stdout, '(5X,5E16.8)') rism1t%rfft%rgrid(1:nt1)
IF (nt2 <= nt) THEN
WRITE(stdout, '(5X,5(" .............."))')
WRITE(stdout, '(5X,5E16.8)') rism1t%rfft%rgrid(nt2:nt)
END IF
!
WRITE(stdout, '(5X,"G-space grids:")')
WRITE(stdout, '(5X,5E16.8)') rism1t%rfft%ggrid(1:nt1)
IF (nt2 <= nt) THEN
WRITE(stdout, '(5X,5(" .............."))')
WRITE(stdout, '(5X,5E16.8)') rism1t%rfft%ggrid(nt2:nt)
END IF
!
WRITE(stdout, '()')
!
END SUBROUTINE print_radfft_info
!
!-----------------------------------------------------------------------
SUBROUTINE print_mp_rism1d_info(iverbosity)
!-----------------------------------------------------------------------
!
USE io_global, ONLY : stdout
USE rism1d_facade, ONLY : rism1t
!
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)') rism1t%mp_site%nsitg
WRITE(stdout, '(5X,"#procs in a site group = ",I12)') rism1t%mp_site%nproc_sitg
WRITE(stdout, '(5X,"this proc in a site group = ",I12)') rism1t%mp_site%me_sitg
WRITE(stdout, '(5X,"the root in a site group = ",I12)') rism1t%mp_site%root_sitg
WRITE(stdout, '(5X,"this site group = ",I12)') rism1t%mp_site%my_sitg_id
WRITE(stdout, '(5X,"inter-site group comm. = ",I12)') rism1t%mp_site%inter_sitg_comm
WRITE(stdout, '(5X,"intra-site group comm. = ",I12)') rism1t%mp_site%intra_sitg_comm
WRITE(stdout, '(5X,"total number of sites = ",I12)') rism1t%mp_site%nsite
WRITE(stdout, '(5X,"starting index of sites = ",I12)') rism1t%mp_site%isite_start
WRITE(stdout, '(5X,"ending index of sites = ",I12)') rism1t%mp_site%isite_end
WRITE(stdout, '()')
!
WRITE(stdout, '()')
WRITE(stdout, '(5X,"MPI for task:")')
WRITE(stdout, '(5X,"#procs in a task group = ",I12)') rism1t%mp_task%nproc_task
WRITE(stdout, '(5X,"this proc in a task group = ",I12)') rism1t%mp_task%me_task
WRITE(stdout, '(5X,"the root in a task group = ",I12)') rism1t%mp_task%root_task
WRITE(stdout, '(5X,"task group comm. = ",I12)') rism1t%mp_task%itask_comm
WRITE(stdout, '(5X,"total number of vectors = ",I12)') rism1t%mp_task%nvec
WRITE(stdout, '(5X,"starting index of vectors = ",I12)') rism1t%mp_task%ivec_start
WRITE(stdout, '(5X,"ending index of vectors = ",I12)') rism1t%mp_task%ivec_end
WRITE(stdout, '(5X,"lengths of vectors = ")')
WRITE(stdout, '(5X,10I5)') rism1t%mp_task%ilen_vecs
WRITE(stdout, '(5X,"displacement of vectors = ")')
WRITE(stdout, '(5X,10I5)') rism1t%mp_task%idis_vecs
WRITE(stdout, '()')
!
END SUBROUTINE print_mp_rism1d_info
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