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quantum-espresso/Modules/print_corr_vv.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 print_corr_vv(rismt, label, ierr)
!---------------------------------------------------------------------------
!
! ... print 1D-RISM's correlation functions
!
USE constants, ONLY : K_BOLTZMANN_RY, BOHR_RADIUS_ANGS
USE err_rism, ONLY : IERR_RISM_NULL, IERR_RISM_INCORRECT_DATA_TYPE
USE io_files, ONLY : tmp_dir, prefix
USE io_global, ONLY : ionode
USE kinds, ONLY : DP
USE mp, ONLY : mp_sum, mp_get
USE rism, ONLY : rism_type, ITYPE_1DRISM
USE solvmol, ONLY : nsolV, solVs, get_nuniq_in_solVs, get_nsite_in_solVs, &
& iuniq_to_isite, isite_to_isolV, isite_to_iatom
!
IMPLICIT NONE
!
TYPE(rism_type), INTENT(IN) :: rismt
CHARACTER(LEN=*), INTENT(IN) :: label
INTEGER, INTENT(OUT) :: ierr
!
INTEGER :: nv
INTEGER :: iun
CHARACTER(LEN=256) :: filrism
REAL(DP) :: beta
REAL(DP), ALLOCATABLE :: zvv(:,:)
!
! ... number of sites in solvents
nv = get_nsite_in_solVs()
!
! ... check data type
IF (rismt%itype /= ITYPE_1DRISM) THEN
ierr = IERR_RISM_INCORRECT_DATA_TYPE
RETURN
END IF
!
IF (rismt%nr /= rismt%ng) THEN
ierr = IERR_RISM_INCORRECT_DATA_TYPE
RETURN
END IF
!
IF (rismt%nsite < (nv * (nv + 1) / 2)) THEN
ierr = IERR_RISM_INCORRECT_DATA_TYPE
RETURN
END IF
!
IF (.NOT. rismt%is_intra) THEN
ierr = IERR_RISM_NULL
RETURN
END IF
!
! ... beta = 1 / (kB * T)
beta = 1.0_DP / K_BOLTZMANN_RY / rismt%temp
!
ALLOCATE(zvv(rismt%nr, rismt%nsite))
!
! ... write Gvv(r)
#if defined (__DEBUG_RISM)
filrism = TRIM(tmp_dir) // TRIM(prefix) // '.1drism_gvv' // TRIM(ADJUSTL(label))
#else
filrism = TRIM(tmp_dir) // TRIM(prefix) // '.1drism' // TRIM(ADJUSTL(label))
#endif
CALL open_filrism(iun, TRIM(filrism))
CALL write_comment(iun, 'Pair distribution function')
CALL write_comment(iun, 'Gvv(r)')
CALL write_comment(iun, '')
CALL write_zvv(iun, rismt%gr)
CALL close_filrism(iun)
!
#if defined (__DEBUG_RISM)
! ... write Hvv(r)
filrism = TRIM(tmp_dir) // TRIM(prefix) // '.1drism_hvv' // TRIM(ADJUSTL(label))
CALL open_filrism(iun, TRIM(filrism))
CALL write_comment(iun, 'Total correlation function')
CALL write_comment(iun, 'Hvv(r)')
CALL write_comment(iun, '')
CALL write_zvv(iun, rismt%hr)
CALL close_filrism(iun)
!
! ... write Cvv(r)
filrism = TRIM(tmp_dir) // TRIM(prefix) // '.1drism_cvv' // TRIM(ADJUSTL(label))
CALL open_filrism(iun, TRIM(filrism))
CALL write_comment(iun, 'Direct correlation function')
CALL write_comment(iun, 'Cvv(r)')
CALL write_comment(iun, '')
zvv = rismt%csr - beta * rismt%ulr
CALL write_zvv(iun, zvv)
CALL close_filrism(iun)
!
! ... write Uvv(r) / kB * T
filrism = TRIM(tmp_dir) // TRIM(prefix) // '.1drism_uvv' // TRIM(ADJUSTL(label))
CALL open_filrism(iun, TRIM(filrism))
CALL write_comment(iun, 'Inter-site potential')
CALL write_comment(iun, 'Uvv(r) / kB * T')
CALL write_comment(iun, '')
zvv = beta * (rismt%usr + rismt%ulr)
CALL write_zvv(iun, zvv)
CALL close_filrism(iun)
!
#endif
DEALLOCATE(zvv)
!
ierr = IERR_RISM_NULL
!
CONTAINS
!
SUBROUTINE open_filrism(iun, filrism)
IMPLICIT NONE
INTEGER, INTENT(OUT) :: iun
CHARACTER(LEN=*), INTENT(IN) :: filrism
!
INTEGER :: ios
!
INTEGER, EXTERNAL :: find_free_unit
!
iun = find_free_unit()
IF (ionode) THEN
OPEN(unit=iun, file=filrism, status='unknown', form='formatted', action='write', iostat=ios)
ios = ABS(ios)
ELSE
ios = 0
END IF
!
CALL mp_sum(ios, rismt%mp_task%itask_comm)
IF (ios > 0) THEN
CALL errore('print_corr_vv', 'cannot open file' // TRIM(filrism), ios)
END IF
END SUBROUTINE open_filrism
!
SUBROUTINE close_filrism(iun)
IMPLICIT NONE
INTEGER, INTENT(IN) :: iun
!
IF (ionode) THEN
CLOSE(unit=iun)
END IF
END SUBROUTINE close_filrism
!
SUBROUTINE write_comment(iun, str)
IMPLICIT NONE
INTEGER, INTENT(IN) :: iun
CHARACTER(LEN=*), INTENT(IN) :: str
!
IF (ionode) THEN
WRITE(iun, '("# ", A)') str
END IF
END SUBROUTINE write_comment
!
SUBROUTINE write_zvv(iun, zvv)
IMPLICIT NONE
INTEGER, INTENT(IN) :: iun
REAL(DP), INTENT(IN) :: zvv(:,:)
!
INTEGER, PARAMETER :: LEN_STR = 6
INTEGER, PARAMETER :: LEN_COL = 15
REAL(DP), PARAMETER :: RMAX = 100.0_DP ! angs.
!
INTEGER :: io_proc
INTEGER :: iproc
INTEGER :: ir
INTEGER :: mr
INTEGER :: nr
INTEGER :: nq
INTEGER :: nqq
INTEGER :: iqq
INTEGER :: iq1, iq2
INTEGER :: iv1, iv2
INTEGER :: iw1, iw2
INTEGER :: isolV1
INTEGER :: isolV2
INTEGER :: iatom1
INTEGER :: iatom2
INTEGER :: ncount
REAL(DP) :: r
REAL(DP), ALLOCATABLE :: yvv(:,:)
INTEGER, ALLOCATABLE :: ivv(:)
INTEGER :: ivv_
INTEGER, ALLOCATABLE :: qqhash(:)
INTEGER :: qqhash_
CHARACTER(LEN=LEN_STR) :: ssolV1
CHARACTER(LEN=LEN_STR) :: ssolV2
CHARACTER(LEN=LEN_STR) :: satom1
CHARACTER(LEN=LEN_STR) :: satom2
CHARACTER(LEN=LEN_COL), ALLOCATABLE :: title1(:)
CHARACTER(LEN=LEN_COL) :: title1_
CHARACTER(LEN=LEN_COL), ALLOCATABLE :: title2(:)
CHARACTER(LEN=LEN_COL) :: title2_
!
! ... find the index of the ionode
io_proc = 0
IF (ionode) THEN
io_proc = rismt%mp_task%me_task
END IF
CALL mp_sum(io_proc, rismt%mp_task%itask_comm)
!
! ... set index
nq = get_nuniq_in_solVs()
nqq = nq * (nq + 1) / 2
ALLOCATE(ivv(nqq))
ALLOCATE(qqhash(nqq))
ALLOCATE(title1(nqq))
ALLOCATE(title2(nqq))
!
iqq = 0
DO iq1 = 1, nq
iv1 = iuniq_to_isite(1, iq1)
DO iq2 = iq1, nq
iv2 = iuniq_to_isite(1, iq2)
iw1 = MIN(iv1, iv2)
iw2 = MAX(iv1, iv2)
isolV1 = isite_to_isolV(iw1)
isolV2 = isite_to_isolV(iw2)
iatom1 = isite_to_iatom(iw1)
iatom2 = isite_to_iatom(iw2)
ssolV1 = ADJUSTL(solVs(isolV1)%name)
ssolV2 = ADJUSTL(solVs(isolV2)%name)
satom1 = ADJUSTL(solVs(isolV1)%aname(iatom1))
satom2 = ADJUSTL(solVs(isolV2)%aname(iatom2))
iqq = iqq + 1
ivv(iqq) = iw2 * (iw2 - 1) / 2 + iw1
qqhash(iqq) = nsolV * (isolV1 - 1) + isolV2
title1(iqq) = ' ' // TRIM(ssolV1) // ':' // TRIM(ssolV2)
title2(iqq) = ' ' // TRIM(satom1) // ':' // TRIM(satom2)
END DO
END DO
!
! ... sort index
ncount = 1
DO WHILE (ncount > 0)
ncount = 0
DO iqq = 1, (nqq - 1)
IF (qqhash(iqq) > qqhash(iqq + 1)) THEN
ncount = ncount + 1
ivv_ = ivv( iqq)
qqhash_ = qqhash(iqq)
title1_ = title1(iqq)
title2_ = title2(iqq)
ivv( iqq) = ivv( iqq + 1)
qqhash(iqq) = qqhash(iqq + 1)
title1(iqq) = title1(iqq + 1)
title2(iqq) = title2(iqq + 1)
ivv( iqq + 1) = ivv_
qqhash(iqq + 1) = qqhash_
title1(iqq + 1) = title1_
title2(iqq + 1) = title2_
END IF
END DO
END DO
!
title1_ = ''
DO iqq = 1, nqq
IF (title1(iqq) == title1_) THEN
title1(iqq) = ''
ELSE
title1_ = title1(iqq)
END IF
END DO
!
! ... write header
IF (rismt%mp_task%me_task == io_proc) THEN
WRITE(iun, '(15X)', advance='no')
DO iqq = 1, nqq
WRITE(iun, '(A15)', advance='no') title1(iqq)
END DO
WRITE(iun, '()', advance='yes')
!
WRITE(iun, '(" r/Angstrom ")', advance='no')
DO iqq = 1, nqq
WRITE(iun, '(A15)', advance='no') title2(iqq)
END DO
WRITE(iun, '()', advance='yes')
END IF
!
! ... write zvv
DO iproc = 0, (rismt%mp_task%nproc_task - 1)
mr = rismt%mp_task%idis_vecs(iproc + 1)
nr = rismt%mp_task%ilen_vecs(iproc + 1)
!
IF (rismt%mp_task%me_task == io_proc) THEN
ALLOCATE(yvv(nr, rismt%nsite))
ELSE
ALLOCATE(yvv(1, 1))
END IF
!
CALL mp_get(yvv, zvv, rismt%mp_task%me_task, &
& io_proc, iproc, iproc + 1, rismt%mp_task%itask_comm)
!
IF (rismt%mp_task%me_task == io_proc) THEN
DO ir = 1, nr
r = rismt%rfft%rgrid(ir + mr) * BOHR_RADIUS_ANGS
#if !defined (__DEBUG_RISM)
IF (r > RMAX) EXIT
#endif
!
WRITE(iun, '(E15.6e3)', advance='no') r
DO iqq = 1, nqq
WRITE(iun, '(E15.6e3)', advance='no') yvv(ir, ivv(iqq))
END DO
WRITE(iun, '()', advance='yes')
END DO
END IF
!
DEALLOCATE(yvv)
END DO
!
DEALLOCATE(ivv)
DEALLOCATE(qqhash)
DEALLOCATE(title1)
DEALLOCATE(title2)
END SUBROUTINE write_zvv
!
END SUBROUTINE print_corr_vv
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