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quantum-espresso/Modules/do_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 do_1drism(rismt, maxiter, rmsconv, nbox, eta, gbond, lhand, cool, title, ierr)
!---------------------------------------------------------------------------
!
! ... perform 1D-RISM method
! ...
! ... Variables:
! ... rismt: data structure
! ... maxiter: maximum number of iterations
! ... rmsconv: RMS of residual vectors to check convergence
! ... nbox: box size of MDIIS
! ... eta: step radius of MDIIS
! ... gbond: gaussian width of bonds
! ... lhand: if true, right-hand. if false, left-hand
! ... cool: apply cooling, or not
! ... title: subtitle of calculation
! ... ierr: status of calculation
!
USE check_stop, ONLY : check_stop_now, stopped_by_user
USE control_flags, ONLY : iverbosity
USE err_rism, ONLY : merge_ierr_rism, IERR_RISM_NULL, &
& IERR_RISM_INCORRECT_DATA_TYPE, IERR_RISM_NOT_CONVERGED
USE io_global, ONLY : stdout
USE kinds, ONLY : DP
USE mdiis, ONLY : mdiis_type, allocate_mdiis, deallocate_mdiis, update_by_mdiis, reset_mdiis
USE mp, ONLY : mp_bcast
USE radfft, ONLY : fw_radfft, inv_radfft, fw_mpi_radfft, inv_mpi_radfft
USE rism, ONLY : rism_type, ITYPE_1DRISM
!
IMPLICIT NONE
!
TYPE(rism_type), INTENT(INOUT) :: rismt
INTEGER, INTENT(IN) :: maxiter
REAL(DP), INTENT(IN) :: rmsconv
INTEGER, INTENT(IN) :: nbox
REAL(DP), INTENT(IN) :: eta
REAL(DP), INTENT(IN) :: gbond
CHARACTER(LEN=*), INTENT(IN) :: title
LOGICAL, INTENT(IN) :: lhand
LOGICAL, INTENT(IN) :: cool
INTEGER, INTENT(OUT) :: ierr
!
INTEGER :: iter
INTEGER :: msite
LOGICAL :: lconv
REAL(DP) :: rmscurr
REAL(DP) :: rmssave
REAL(DP) :: gmax
REAL(DP) :: temporg
REAL(DP), ALLOCATABLE :: work(:,:)
REAL(DP), ALLOCATABLE :: dcsrr(:,:)
REAL(DP), ALLOCATABLE :: csrr(:,:)
REAL(DP), ALLOCATABLE :: csr_(:,:)
TYPE(mdiis_type) :: mdiist
! if mdiist is an automatic variable,
! pointers in mdiis_type may not work well.
SAVE :: mdiist
!
INTEGER, PARAMETER :: NPRINT = 100
INTEGER, PARAMETER :: MDIIS_EXT = 5
REAL(DP), PARAMETER :: RMS_LARGE = 1.2_DP
REAL(DP), PARAMETER :: GMAX_SCALE = 2.0_DP
!
REAL(DP), PARAMETER :: TEMP_MAX = 3000.0_DP
REAL(DP), PARAMETER :: TEMP_SCALE = 8.0_DP
REAL(DP), PARAMETER :: TEMP_DENOM = 1.5_DP
REAL(DP), PARAMETER :: TEMP_EXPON = 0.75_DP
!
! ... 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
!
! ... allocate memory
msite = rismt%mp_site%isite_end - rismt%mp_site%isite_start + 1
IF (msite > 0) THEN
ALLOCATE(work(rismt%mp_task%nvec, msite))
ELSE
ALLOCATE(work(1, 1))
END IF
ALLOCATE(dcsrr(rismt%nr, rismt%nsite))
ALLOCATE(csrr(rismt%nr, rismt%nsite))
!
CALL allocate_mdiis(mdiist, nbox, rismt%nr * rismt%nsite, eta, MDIIS_EXT)
!
! ... reset conditions
lconv = .FALSE.
rismt%avail = .FALSE.
rmssave = 1.0E+99_DP
rmscurr = 1.0E+99_DP
!
IF (gbond > 0.0_DP) THEN
gmax = GMAX_SCALE / gbond
ELSE
gmax = 0.0_DP
END IF
!
temporg = rismt%temp
IF (cool) THEN
rismt%temp = MIN(TEMP_MAX, TEMP_SCALE * rismt%temp)
END IF
!
! ... start 1D-RISM iteration
WRITE(stdout, '()')
IF (LEN_TRIM(title) > 0) THEN
WRITE(stdout, '(5X,"1D-RISM Calculation (",A,")")') TRIM(title)
ELSE
WRITE(stdout, '(5X,"1D-RISM Calculation")')
END IF
WRITE(stdout, '()')
#if defined (__DEBUG_RISM)
!
IF (iverbosity > 0) THEN
CALL write_rism_type(rismt)
END IF
#endif
!
DO iter = 1, maxiter
!
! ... stop by user
IF (check_stop_now()) THEN
EXIT
END IF
!
! ... FFT: Cs(r) -> Cs(g)
IF (rismt%is_intra) THEN
CALL fft_csr_to_csg()
END IF
!
! ... 1D-RISM eq.: Cs(g) -> H(g)
IF (rismt%is_intra) THEN
!CALL eqn_1drism(rismt, gmax, lhand, ierr)
CALL eqn_1drism(rismt, -1.0_DP, lhand, ierr)
ELSE
ierr = IERR_RISM_NULL
END IF
CALL merge_ierr_rism(ierr, rismt%super_comm)
IF (ierr /= IERR_RISM_NULL) THEN
GOTO 100
END IF
!
! ... FFT: H(g) -> H(r)
IF (rismt%is_intra) THEN
CALL fft_hg_to_hr()
END IF
!
! ... Closure: H(r) -> G(r)
#if defined (__DEBUG_RISM)
CALL start_clock('1DRISM_clos')
!
#endif
IF (rismt%is_intra) THEN
CALL closure(rismt, ierr)
ELSE
ierr = IERR_RISM_NULL
END IF
CALL merge_ierr_rism(ierr, rismt%super_comm)
IF (ierr /= IERR_RISM_NULL) THEN
GOTO 100
END IF
#if defined (__DEBUG_RISM)
!
CALL stop_clock('1DRISM_clos')
#endif
!
! ... Residual: G(r) -> dCs(r) * r
IF (rismt%is_intra) THEN
CALL make_residual()
END IF
!
! ... calculate RMS
IF (rismt%is_intra) THEN
CALL rms_residual(rismt%mp_task%nvec * rismt%nsite, &
& rismt%nr * rismt%nsite, dcsrr, rmscurr, rismt%intra_comm)
rmscurr = rmscurr / rismt%rfft%rgrid(rismt%rfft%ngrid) * SQRT(3.0_DP)
!
IF (rismt%temp <= temporg .AND. rmscurr < rmsconv) THEN
lconv = .TRUE.
END IF
IF (cool .AND. rmscurr < (rmsconv ** TEMP_EXPON)) THEN
rismt%temp = MAX(rismt%temp / TEMP_DENOM, temporg)
END IF
END IF
!
CALL mp_bcast(lconv, rismt%super_root, rismt%super_comm)
CALL mp_bcast(rismt%temp, rismt%super_root, rismt%super_comm)
!
! ... write data
IF (iverbosity > 0 .OR. MOD(iter - 1, NPRINT) == 0 .OR. lconv .OR. iter == maxiter) THEN
WRITE(stdout, '(5X,"iter. #",I6," RMS(g-h-1)=",1PE10.3," nbox=",I3," T=",0PF8.2,"K")') &
& iter, rmscurr, mdiist%nbox, rismt%temp
FLUSH(stdout)
END IF
#if defined (__DEBUG_RISM)
!
IF (iverbosity > 0) THEN
CALL write_rism_type(rismt)
END IF
#endif
!
! ... converged ?
IF (lconv) THEN
EXIT
END IF
!
! ... check RMS to reset MDIIS
IF (rismt%is_intra) THEN
IF (rmscurr > (RMS_LARGE * rmssave)) THEN
CALL reset_mdiis(mdiist)
rmssave = rmscurr
ELSE
rmssave = MIN(rmscurr, rmssave)
END IF
END IF
!
! ... MDIIS: dCs(r) * r -> Cs(r)
IF (rismt%is_intra) THEN
CALL perform_mdiis()
END IF
!
! ... end 1D-RISM iteration
END DO
!
WRITE(stdout, '()')
WRITE(stdout, '(5X,"End of 1D-RISM calculation")')
WRITE(stdout, '()')
!
! ... iteration has been converged ?
IF (lconv) THEN
! ... write convergence message
WRITE(stdout, '()')
WRITE(stdout, '(5X,"convergence has been achieved in ",I5," iterations")') iter
WRITE(stdout, '()')
FLUSH(stdout)
!
! ... remove large `g' components from Cs
IF (rismt%is_intra) THEN
IF (gmax > 0.0_DP) THEN
ALLOCATE(csr_(rismt%nr, rismt%nsite))
csr_ = rismt%csr
CALL remove_glarge_csr()
END IF
END IF
!
! ... correct correlations at G = 0 or R = 0
IF (rismt%is_intra) THEN
CALL correctat0_vv(rismt, ierr)
ELSE
ierr = IERR_RISM_NULL
END IF
CALL merge_ierr_rism(ierr, rismt%super_comm)
IF (ierr /= IERR_RISM_NULL) THEN
GOTO 100
END IF
!
! ... calculate chemical potential
IF (rismt%is_intra) THEN
CALL chempot(rismt, ierr)
ELSE
ierr = IERR_RISM_NULL
END IF
CALL merge_ierr_rism(ierr, rismt%super_comm)
IF (ierr /= IERR_RISM_NULL) THEN
GOTO 100
END IF
!
! ... print chemical potential
IF (rismt%is_intra) THEN
CALL print_chempot_vv(rismt, lhand, ierr)
ELSE
ierr = IERR_RISM_NULL
END IF
CALL merge_ierr_rism(ierr, rismt%super_comm)
IF (ierr /= IERR_RISM_NULL) THEN
GOTO 100
END IF
!
! ... restore Cs
IF (rismt%is_intra) THEN
IF (gmax > 0.0_DP) THEN
#if !defined (__RISM_SMOOTH_CSVV)
IF (rismt%mp_task%ivec_start == 1) THEN
rismt%csr(2:rismt%nr, :) = csr_(2:rismt%nr, :)
ELSE
rismt%csr = csr_
END IF
#endif
DEALLOCATE(csr_)
END IF
END IF
!
! ... set conditions
ierr = IERR_RISM_NULL
rismt%avail = .TRUE.
rismt%temp = temporg
!
ELSE
! ... write NOT convergence message
WRITE(stdout, '()')
IF (stopped_by_user) THEN
WRITE(stdout, '(5X,"convergence NOT achieved: stopped by user")')
ELSE
WRITE(stdout, '(5X,"convergence NOT achieved")')
END IF
WRITE(stdout, '()')
FLUSH(stdout)
!
! ... set conditions
ierr = IERR_RISM_NOT_CONVERGED
rismt%avail = .FALSE.
rismt%temp = temporg
END IF
#if defined (__DEBUG_RISM)
!
IF (iverbosity > 0) THEN
CALL write_rism_type(rismt)
END IF
#endif
!
! ... deallocate memory
100 CONTINUE
!
DEALLOCATE(work)
DEALLOCATE(dcsrr)
DEALLOCATE(csrr)
!
CALL deallocate_mdiis(mdiist)
!
CONTAINS
!
SUBROUTINE make_residual()
IMPLICIT NONE
INTEGER :: isite
INTEGER :: ir
INTEGER :: iir
REAL(DP) :: r
!
DO isite = 1, rismt%nsite
DO ir = 1, rismt%nr
iir = rismt%mp_task%ivec_start + ir - 1
r = rismt%rfft%rgrid(iir)
dcsrr(ir, isite) = (rismt%gr(ir, isite) - rismt%hr(ir, isite) - 1.0_DP) * r
END DO
END DO
END SUBROUTINE make_residual
!
SUBROUTINE perform_mdiis()
IMPLICIT NONE
INTEGER :: isite
INTEGER :: ir
INTEGER :: iir
INTEGER :: jr
REAL(DP) :: r
!
#if defined (__DEBUG_RISM)
CALL start_clock('1DRISM_mdiis')
!
#endif
! ... Cs(r) -> Cs(r) * r
DO isite = 1, rismt%nsite
DO ir = 1, rismt%nr
iir = rismt%mp_task%ivec_start + ir - 1
r = rismt%rfft%rgrid(iir)
csrr(ir, isite) = rismt%csr(ir, isite) * r
END DO
END DO
!
! ... update Cs(r) * r
CALL update_by_mdiis(mdiist, csrr, dcsrr, rismt%intra_comm)
!
! ... Cs(r) * r -> Cs(r)
DO isite = 1, rismt%nsite
IF (rismt%mp_task%ivec_start == 1) THEN
jr = 2
rismt%csr(1, isite) = 0.0_DP
ELSE
jr = 1
END IF
DO ir = jr, rismt%nr
iir = rismt%mp_task%ivec_start + ir - 1
r = rismt%rfft%rgrid(iir)
rismt%csr(ir, isite) = csrr(ir, isite) / r
END DO
END DO
#if defined (__DEBUG_RISM)
!
CALL stop_clock('1DRISM_mdiis')
#endif
!
END SUBROUTINE perform_mdiis
!
SUBROUTINE fft_csr_to_csg()
IMPLICIT NONE
INTEGER :: isite
INTEGER :: jsite
!
#if defined (__DEBUG_RISM)
CALL start_clock('1DRISM_fft')
!
#endif
IF (rismt%rfft%lmpi) THEN
! ... Fourier Transform, with BLAS level-3
CALL fw_mpi_radfft(rismt%rfft, rismt%csr, rismt%csg, rismt%nsite)
!
ELSE
! ... csr -> work
CALL mp_swap_ax_rism(rismt%mp_site, rismt%mp_task, &
& rismt%mp_task%nvec, work, rismt%nr, rismt%csr, +1)
!
! ... FFT work
DO isite = rismt%mp_site%isite_start, rismt%mp_site%isite_end
jsite = isite - rismt%mp_site%isite_start + 1
CALL fw_radfft(rismt%rfft, work(:, jsite), work(:, jsite))
END DO
!
! ... work -> csg
CALL mp_swap_ax_rism(rismt%mp_site, rismt%mp_task, &
& rismt%mp_task%nvec, work, rismt%ng, rismt%csg, -1)
!
END IF
#if defined (__DEBUG_RISM)
!
CALL stop_clock('1DRISM_fft')
#endif
!
END SUBROUTINE fft_csr_to_csg
!
SUBROUTINE fft_hg_to_hr()
IMPLICIT NONE
INTEGER :: isite
INTEGER :: jsite
!
#if defined (__DEBUG_RISM)
CALL start_clock('1DRISM_fft')
!
#endif
IF (rismt%rfft%lmpi) THEN
! ... Fourier Transform, with BLAS level-3
CALL inv_mpi_radfft(rismt%rfft, rismt%hg, rismt%hr, rismt%nsite)
!
ELSE
! ... hg -> work
CALL mp_swap_ax_rism(rismt%mp_site, rismt%mp_task, &
& rismt%mp_task%nvec, work(1, 1), rismt%ng, rismt%hg(1, 1), +1)
!
! ... FFT work
DO isite = rismt%mp_site%isite_start, rismt%mp_site%isite_end
jsite = isite - rismt%mp_site%isite_start + 1
CALL inv_radfft(rismt%rfft, work(:, jsite), work(:, jsite))
END DO
!
! ... work -> hr
CALL mp_swap_ax_rism(rismt%mp_site, rismt%mp_task, &
& rismt%mp_task%nvec, work(1, 1), rismt%nr, rismt%hr(1, 1), -1)
!
END IF
#if defined (__DEBUG_RISM)
!
CALL stop_clock('1DRISM_fft')
#endif
!
END SUBROUTINE fft_hg_to_hr
!
SUBROUTINE remove_glarge_csr()
IMPLICIT NONE
INTEGER :: isite
INTEGER :: jsite
INTEGER :: ig
INTEGER :: iig
!
! ... remove large `g' components
DO isite = 1, rismt%nsite
DO ig = 1, rismt%ng
iig = rismt%mp_task%ivec_start + ig - 1
IF (rismt%rfft%ggrid(iig) > gmax) THEN
rismt%csg(ig, isite) = 0.0_DP
END IF
END DO
END DO
!
IF (rismt%rfft%lmpi) THEN
! ... Fourier Transform, with BLAS level-3
CALL inv_mpi_radfft(rismt%rfft, rismt%csg, rismt%csr, rismt%nsite)
!
ELSE
! ... csg -> work
CALL mp_swap_ax_rism(rismt%mp_site, rismt%mp_task, &
& rismt%mp_task%nvec, work(1, 1), rismt%ng, rismt%csg(1, 1), +1)
!
! ... FFT work
DO isite = rismt%mp_site%isite_start, rismt%mp_site%isite_end
jsite = isite - rismt%mp_site%isite_start + 1
CALL inv_radfft(rismt%rfft, work(:, jsite), work(:, jsite))
END DO
!
! ... work -> csr
CALL mp_swap_ax_rism(rismt%mp_site, rismt%mp_task, &
& rismt%mp_task%nvec, work(1, 1), rismt%nr, rismt%csr(1, 1), -1)
!
END IF
!
END SUBROUTINE remove_glarge_csr
!
END SUBROUTINE do_1drism
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