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/rism3d_facade.f90

834 lines
25 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 .
!
!--------------------------------------------------------------------------
MODULE rism3d_facade
!--------------------------------------------------------------------------
!
! ... Facade (or Interface) of 3D-RISM's library.
! ... External codes, which utilize 3D-RISM, can access data and subroutines
! ... throught this module. Also, Laue-RISM is avairable.
!
USE cell_base, ONLY : at
USE constants, ONLY : eps8, eps12
USE control_flags, ONLY : gamma_only
USE err_rism, ONLY : stop_by_err_rism, IERR_RISM_NULL, &
& IERR_RISM_NOT_CONVERGED, IERR_RISM_NONZERO_CHARGE, &
& IERR_RISM_NOT_ANY_IONS
USE gvect, ONLY : ngl
USE io_global, ONLY : stdout
USE io_rism_xml, ONLY : write_3drism, read_3drism
USE ions_base, ONLY : nsp, nat
USE kinds, ONLY : DP
USE mp, ONLY : mp_sum
USE mp_bands, ONLY : intra_bgrp_comm
USE mp_images, ONLY : intra_image_comm
USE rism, ONLY : rism_type, clean_rism_data, allocate_3drism, allocate_lauerism, &
& refresh_suscept_3drism, refresh_suscept_lauerism, &
& deallocate_rism, ITYPE_3DRISM, ITYPE_LAUERISM
USE solute, ONLY : update_solU
USE solvmol, ONLY : get_nuniq_in_solVs, iuniq_to_isite, iuniq_to_nsite, &
& isite_to_isolV, isite_to_iatom, solVs, nsolV
!
IMPLICIT NONE
SAVE
PRIVATE
!
! ... define constants
INTEGER, PARAMETER :: LEN_STR = 30
!
! ... define variables
LOGICAL :: lrism3d = .FALSE. ! to calculate 3D-RISM, or not
LOGICAL :: has_any_corr = .FALSE. ! has nonzero correlations
CHARACTER(LEN=LEN_STR) :: starting_corr = '' ! initial correlations: 'zero', 'file'
INTEGER :: niter = 0 ! maximum number of iteration
REAL(DP) :: epsv = 0.0_DP ! convergence threshold
REAL(DP) :: starting_epsv = 0.0_DP ! convergence threshold (initial value)
INTEGER :: mdiis_size = 0 ! size of MDIIS
REAL(DP) :: mdiis_step = 0.0_DP ! step of MDIIS
REAL(DP) :: ecutsolv = 0.0_DP ! energy cutoff for solvents on G-space (in Ry)
REAL(DP) :: conv_level = 0.0_DP ! convergence level (0.0 ~ 1.0)
LOGICAL :: planar_average = .FALSE. ! calculate planar average, or not
INTEGER :: laue_nfit = 0 ! #points to fit potential (for Laue-RISM)
REAL(DP) :: qsol = 0.0_DP ! total charge of solvent system (for Laue-RISM)
REAL(DP) :: expand_r = -1.0_DP ! expanding length of right (in alat, for Laue-RISM)
REAL(DP) :: expand_l = -1.0_DP ! expanding length of left (in alat, for Laue-RISM)
REAL(DP) :: starting_r = 0.0_DP ! starting position of right (in alat, for Laue-RISM)
REAL(DP) :: starting_l = 0.0_DP ! starting position of left (in alat, for Laue-RISM)
REAL(DP) :: buffer_r = -1.0_DP ! buffering length of right (in alat, for Laue-RISM)
REAL(DP) :: buffer_ru = -1.0_DP ! additional buffer of right-solute (in alat, for Laue-RISM)
REAL(DP) :: buffer_rv = -1.0_DP ! additional buffer of right-solvent (in alat, for Laue-RISM)
REAL(DP) :: buffer_l = -1.0_DP ! buffering length of left (in alat, for Laue-RISM)
REAL(DP) :: buffer_lu = -1.0_DP ! additional buffer of left-solute (in alat, for Laue-RISM)
REAL(DP) :: buffer_lv = -1.0_DP ! additional buffer of left-solvent (in alat, for Laue-RISM)
LOGICAL :: both_hands = .FALSE. ! apply both-hands calculation, or not (for Laue-RISM)
INTEGER :: ireference = 0 ! reference type of potential (for Laue-RISM)
!
! ..... reference types of potential
INTEGER, PARAMETER :: IREFERENCE_NULL = 0
INTEGER, PARAMETER :: IREFERENCE_AVERAGE = 1
INTEGER, PARAMETER :: IREFERENCE_RIGHT = 2
INTEGER, PARAMETER :: IREFERENCE_LEFT = 3
!
! ... define 3D-RISM's main data
TYPE(rism_type) :: rism3t
!
! ... public components
PUBLIC :: lrism3d
PUBLIC :: starting_corr
PUBLIC :: niter
PUBLIC :: epsv
PUBLIC :: starting_epsv
PUBLIC :: mdiis_size
PUBLIC :: mdiis_step
PUBLIC :: ecutsolv
PUBLIC :: conv_level
PUBLIC :: planar_average
PUBLIC :: laue_nfit
PUBLIC :: qsol
PUBLIC :: expand_r
PUBLIC :: expand_l
PUBLIC :: starting_r
PUBLIC :: starting_l
PUBLIC :: buffer_r
PUBLIC :: buffer_ru
PUBLIC :: buffer_rv
PUBLIC :: buffer_l
PUBLIC :: buffer_lu
PUBLIC :: buffer_lv
PUBLIC :: both_hands
PUBLIC :: ireference
!
PUBLIC :: IREFERENCE_NULL
PUBLIC :: IREFERENCE_AVERAGE
PUBLIC :: IREFERENCE_RIGHT
PUBLIC :: IREFERENCE_LEFT
!
PUBLIC :: rism3t
PUBLIC :: rism3d_iosys
PUBLIC :: rism3d_summary
PUBLIC :: rism3d_initialize
PUBLIC :: rism3d_finalize
PUBLIC :: rism3d_update_solute
PUBLIC :: rism3d_prepare
PUBLIC :: rism3d_reprepare
PUBLIC :: rism3d_run
PUBLIC :: rism3d_potential
PUBLIC :: rism3d_force
PUBLIC :: rism3d_stress
PUBLIC :: rism3d_write_to_restart
PUBLIC :: rism3d_read_to_restart
PUBLIC :: rism3d_is_laue
PUBLIC :: rism3d_set_laue
PUBLIC :: rism3d_is_both_hands
PUBLIC :: rism3d_printpot
PUBLIC :: rism3d_print_clock
!
CONTAINS
!
!----------------------------------------------------------------------------
SUBROUTINE rism3d_iosys(trism, laue, init)
!----------------------------------------------------------------------------
!
! ... set variables
! ... if linit=.TRUE., initialize this module
!
IMPLICIT NONE
!
LOGICAL, INTENT(IN) :: trism
LOGICAL, OPTIONAL, INTENT(IN) :: laue
LOGICAL, OPTIONAL, INTENT(IN) :: init
!
LOGICAL :: laue_
LOGICAL :: init_
!
lrism3d = trism
!
IF (.NOT. lrism3d) THEN
RETURN
END IF
!
IF (PRESENT(laue)) THEN
laue_ = laue
ELSE
laue_ = (rism3t%itype == ITYPE_LAUERISM)
END IF
!
IF (PRESENT(init)) THEN
init_ = init
ELSE
init_ = .TRUE.
END IF
!
CALL iosys_3drism(laue_, init_)
!
END SUBROUTINE rism3d_iosys
!
!----------------------------------------------------------------------------
SUBROUTINE rism3d_summary()
!----------------------------------------------------------------------------
!
! ... print conditions
!
IMPLICIT NONE
!
IF (.NOT. lrism3d) THEN
RETURN
END IF
!
CALL summary_3drism()
!
END SUBROUTINE rism3d_summary
!
!----------------------------------------------------------------------------
SUBROUTINE rism3d_initialize(laue)
!----------------------------------------------------------------------------
!
! ... initialize this module
!
IMPLICIT NONE
!
LOGICAL, OPTIONAL, INTENT(IN) :: laue
!
LOGICAL :: laue_
INTEGER :: nq
REAL(DP) :: offset_r
REAL(DP) :: offset_l
REAL(DP) :: offset_ru
REAL(DP) :: offset_rv
REAL(DP) :: offset_lu
REAL(DP) :: offset_lv
REAL(DP) :: offset_rb
REAL(DP) :: offset_lb
!
IF (.NOT. lrism3d) THEN
RETURN
END IF
!
IF (PRESENT(laue)) THEN
laue_ = laue
ELSE
laue_ = (rism3t%itype == ITYPE_LAUERISM)
END IF
!
nq = get_nuniq_in_solVs()
!
IF (.NOT. laue_) THEN
CALL allocate_3drism(rism3t, nq, ecutsolv, intra_bgrp_comm, intra_image_comm)
!
ELSE
offset_r = starting_r - MAX(0.0_DP, buffer_r)
offset_l = starting_l + MAX(0.0_DP, buffer_l)
offset_ru = starting_r - MAX(0.0_DP, buffer_r) - MAX(0.0_DP, buffer_ru)
offset_rv = +0.5_DP * at(3, 3) + MAX(0.0_DP, buffer_rv)
offset_lu = starting_l + MAX(0.0_DP, buffer_l) + MAX(0.0_DP, buffer_lu)
offset_lv = -0.5_DP * at(3, 3) - MAX(0.0_DP, buffer_lv)
offset_rb = starting_r
offset_lb = starting_l
!
CALL allocate_lauerism(rism3t, nq, ecutsolv, laue_nfit, expand_r, expand_l, &
& offset_r, offset_l, &
& offset_ru, offset_rv, offset_lu, offset_lv, &
& offset_rb, offset_lb, &
& both_hands, intra_bgrp_comm, intra_image_comm)
END IF
!
IF (rism3t%itype == ITYPE_LAUERISM) THEN
CALL check_solvent_is_neutral()
END IF
!
END SUBROUTINE rism3d_initialize
!
!----------------------------------------------------------------------------
SUBROUTINE rism3d_finalize(lall)
!----------------------------------------------------------------------------
!
! ... finalize this module
!
! ... if lall=.TRUE., deallocate all data.
! ... if lall=.FALSE., deallocate data, which depend on FFT box.
!
IMPLICIT NONE
!
LOGICAL, INTENT(IN) :: lall
!
IF (.NOT. lrism3d) THEN
RETURN
END IF
!
CALL deallocate_rism(rism3t, lall)
!
END SUBROUTINE rism3d_finalize
!
!----------------------------------------------------------------------------
SUBROUTINE rism3d_update_solute()
!----------------------------------------------------------------------------
!
! ... notify 3D-RISM's data that position of solute has been updated
!
IMPLICIT NONE
!
INTEGER :: ierr
!
IF (.NOT. lrism3d) THEN
RETURN
END IF
!
CALL start_clock('3DRISM_ions')
!
CALL update_solU(rism3t, ierr)
!
IF (ierr /= IERR_RISM_NULL) THEN
CALL stop_by_err_rism('rism3d_update_solute', ierr)
END IF
!
CALL stop_clock('3DRISM_ions')
!
END SUBROUTINE rism3d_update_solute
!
!----------------------------------------------------------------------------
SUBROUTINE rism3d_prepare()
!----------------------------------------------------------------------------
!
! ... prepare 3D-RISM's iterative calculation
!
IMPLICIT NONE
!
INTEGER :: ierr
!
IF (.NOT. lrism3d) THEN
RETURN
END IF
!
CALL start_clock('3DRISM_pre')
!
! ... initial calculation (L.J.-potential, solvent's susceptibility)
CALL init_3drism(rism3t, .TRUE., both_hands, ierr)
!
IF (ierr /= IERR_RISM_NULL) THEN
CALL stop_by_err_rism('rism3d_prepare', ierr)
END IF
!
! ... create initial correlation
IF (TRIM(starting_corr) == 'file') THEN
WRITE(stdout, '()')
WRITE(stdout, '(5X,"Correlation function is read from file")')
WRITE(stdout, '()')
CALL clean_rism_data(rism3t)
CALL rism3d_read_to_restart()
has_any_corr = .TRUE.
!
ELSE !IF (TRIM(starting_corr) == 'zero') THEN
CALL clean_rism_data(rism3t)
has_any_corr = .FALSE.
END IF
!
CALL stop_clock('3DRISM_pre')
!
END SUBROUTINE rism3d_prepare
!
!----------------------------------------------------------------------------
SUBROUTINE rism3d_reprepare(at_old)
!----------------------------------------------------------------------------
!
! ... re-prepare 3D-RISM's iterative calculation, for Variable Cell
!
IMPLICIT NONE
!
REAL(DP), INTENT(IN) :: at_old(3, 3)
!
INTEGER :: ierr
LOGICAL :: laue
!
IF (.NOT. lrism3d) THEN
RETURN
END IF
!
CALL start_clock('3DRISM_pre2')
!
IF (rism3t%itype == ITYPE_3DRISM) THEN
laue = .FALSE.
ELSE !IF (rism3t%itype == ITYPE_LAUERISM) THEN
laue = .TRUE.
END IF
!
! ... scale G-vectors
CALL scale_fft_3drism(rism3t%gvec, at_old, laue)
IF (laue) THEN
CALL scale_fft_lauerism(rism3t%lfft, at_old)
END IF
!
! ... allocate solvent's susceptibility
IF (.NOT. laue) THEN
CALL refresh_suscept_3drism(rism3t)
ELSE
CALL refresh_suscept_lauerism(rism3t, both_hands)
END IF
!
! ... calculate new solvent's susceptibility
CALL init_3drism(rism3t, .FALSE., both_hands, ierr)
!
CALL stop_clock('3DRISM_pre2')
!
END SUBROUTINE rism3d_reprepare
!
!----------------------------------------------------------------------------
SUBROUTINE rism3d_run(vrs, rhog, lconv, epsv_curr)
!----------------------------------------------------------------------------
!
! ... perform 3D-RISM's iterative calculation
! ...
! ... vrs: coulomb potential in R-space.
! ... rhog: electronic density in G-space, which is used only if Laue-RISM.
! ... epsv_curr: convergence threshold
!
IMPLICIT NONE
!
REAL(DP), INTENT(IN) :: vrs(:)
COMPLEX(DP), INTENT(IN) :: rhog(:)
LOGICAL, INTENT(OUT) :: lconv
REAL(DP), OPTIONAL, INTENT(IN) :: epsv_curr
!
INTEGER :: ierr
REAL(DP) :: epsv_
REAL(DP) :: epsv_curr_
REAL(DP) :: charge
!
IF (.NOT. lrism3d) THEN
lconv = .FALSE.
RETURN
END IF
!
CALL start_clock('3DRISM_run')
!
! ... check epsv_curr
epsv_curr_ = epsv
IF (PRESENT(epsv_curr)) THEN
epsv_curr_ = MAX(epsv, epsv_curr) ! epsv_curr_ >= epsv
END IF
!
IF (epsv > 0.0_DP) THEN
IF (conv_level <= 0.0_DP) THEN
epsv_ = epsv_curr_
ELSE IF (conv_level >= 1.0_DP) THEN
epsv_ = epsv
ELSE
epsv_ = 10.0_DP ** (LOG10(epsv) * conv_level &
& + LOG10(epsv_curr_) * (1.0_DP - conv_level))
END IF
!
ELSE
epsv_ = 0.0_DP
END IF
!
! ... set DFT's potential
CALL potential_3drism(rism3t, vrs, rhog, ierr)
!
IF (ierr /= IERR_RISM_NULL) THEN
lconv = .FALSE.
CALL stop_by_err_rism('rism3d_run', ierr)
END IF
!
! ... set initial guess
IF (.NOT. has_any_corr) THEN
CALL guess_3drism(rism3t, ierr)
!
IF (ierr /= IERR_RISM_NULL) THEN
lconv = .FALSE.
CALL stop_by_err_rism('rism3d_run', ierr)
END IF
END IF
!
! ... calculate 3D-RISM
IF (rism3t%itype == ITYPE_3DRISM) THEN
CALL do_3drism(rism3t, niter, epsv_, mdiis_size, mdiis_step, '', ierr)
!
ELSE !IF (rism3t%itype == ITYPE_LAUERISM) THEN
CALL charge_esm(rhog, charge)
qsol = -charge
!
IF (ABS(qsol) > eps8) THEN
CALL check_solvent_has_ions()
END IF
!
CALL do_lauerism(rism3t, niter, epsv_, mdiis_size, mdiis_step, &
& qsol, both_hands, ireference, '', ierr)
END IF
!
! ... 3D-RISM has been converged ?
IF (ierr == IERR_RISM_NOT_CONVERGED) THEN
lconv = .FALSE.
!
ELSE IF (ierr == IERR_RISM_NULL) THEN
lconv = .TRUE.
!
ELSE ! an error has been occurred
lconv = .FALSE.
CALL stop_by_err_rism('rism3d_run', ierr)
END IF
!
! ... here, correlation is nonzero.
has_any_corr = .TRUE.
!
CALL stop_clock('3DRISM_run')
!
END SUBROUTINE rism3d_run
!
!----------------------------------------------------------------------------
SUBROUTINE rism3d_potential(vrs, rhog)
!----------------------------------------------------------------------------
!
! ... calculate 3D-RISM's potential (both solute and solvent)
! ...
! ... vrs: electronic coulomb potential in R-space.
! ... rhog: electronic density in G-space, which is used only if Laue-RISM.
!
IMPLICIT NONE
!
REAL(DP), INTENT(IN) :: vrs(:)
COMPLEX(DP), INTENT(IN) :: rhog(:)
!
INTEGER :: ierr
!
IF (.NOT. lrism3d) THEN
RETURN
END IF
!
CALL start_clock('3DRISM_pot')
!
! ... potential from solute
CALL potential_3drism(rism3t, vrs, rhog, ierr)
!
IF (ierr /= IERR_RISM_NULL) THEN
CALL stop_by_err_rism('rism3d_potential', ierr)
END IF
!
! ... potential from solvent
IF (rism3t%itype == ITYPE_3DRISM) THEN
CALL solvation_3drism(rism3t, ierr)
ELSE !IF (rism3t%itype == ITYPE_LAUERISM) THEN
CALL solvation_lauerism(rism3t, qsol, ireference, ierr)
END IF
!
IF (ierr /= IERR_RISM_NULL) THEN
CALL stop_by_err_rism('rism3d_potential', ierr)
END IF
!
CALL stop_clock('3DRISM_pot')
!
END SUBROUTINE rism3d_potential
!
!----------------------------------------------------------------------------
SUBROUTINE rism3d_force(force, vloc)
!----------------------------------------------------------------------------
!
! ... calculate 3D-RISM's force
!
IMPLICIT NONE
!
REAL(DP), INTENT(OUT) :: force(3, nat)
REAL(DP), INTENT(IN) :: vloc(ngl, nsp)
!
INTEGER :: ierr
!
IF (.NOT. lrism3d) THEN
RETURN
END IF
!
CALL start_clock('3DRISM_for')
!
CALL solvation_force(rism3t, force, vloc, ierr)
!
IF (ierr /= IERR_RISM_NULL) THEN
CALL stop_by_err_rism('rism3d_force', ierr)
END IF
!
CALL stop_clock('3DRISM_for')
!
END SUBROUTINE rism3d_force
!
!----------------------------------------------------------------------------
SUBROUTINE rism3d_stress(sigma)
!----------------------------------------------------------------------------
!
! ... calculate 3D-RISM's stress
!
IMPLICIT NONE
!
REAL(DP), INTENT(OUT) :: sigma(3, 3)
!
INTEGER :: ierr
!
IF (.NOT. lrism3d) THEN
RETURN
END IF
!
CALL start_clock('3DRISM_str')
!
CALL solvation_stress(rism3t, sigma, ierr)
!
IF (ierr /= IERR_RISM_NULL) THEN
CALL stop_by_err_rism('rism3d_stress', ierr)
END IF
!
CALL stop_clock('3DRISM_str')
!
END SUBROUTINE rism3d_stress
!
!----------------------------------------------------------------------------
SUBROUTINE rism3d_write_to_restart(ext)
!----------------------------------------------------------------------------
!
! ... write 3D-RISM's data (for restart calculation)
!
IMPLICIT NONE
!
CHARACTER(LEN=*), OPTIONAL, INTENT(IN) :: ext
!
IF (.NOT. lrism3d) THEN
RETURN
END IF
!
IF (PRESENT(ext)) THEN
CALL write_3drism(rism3t, ecutsolv, gamma_only, ext)
ELSE
CALL write_3drism(rism3t, ecutsolv, gamma_only)
END IF
!
END SUBROUTINE rism3d_write_to_restart
!
!----------------------------------------------------------------------------
SUBROUTINE rism3d_read_to_restart(ext)
!----------------------------------------------------------------------------
!
! ... read 3D-RISM's data (for restart calculation)
!
IMPLICIT NONE
!
CHARACTER(LEN=*), OPTIONAL, INTENT(IN) :: ext
!
IF (.NOT. lrism3d) THEN
RETURN
END IF
!
IF (PRESENT(ext)) THEN
CALL read_3drism(rism3t, ecutsolv, ext)
ELSE
CALL read_3drism(rism3t, ecutsolv)
END IF
!
END SUBROUTINE rism3d_read_to_restart
!
!----------------------------------------------------------------------------
LOGICAL FUNCTION rism3d_is_laue()
!----------------------------------------------------------------------------
!
! ... Laue-RISM or not.
!
IMPLICIT NONE
!
IF (.NOT. lrism3d) THEN
rism3d_is_laue = .FALSE.
RETURN
END IF
!
IF (rism3t%itype == ITYPE_LAUERISM) THEN
rism3d_is_laue = .TRUE.
ELSE
rism3d_is_laue = .FALSE.
END IF
!
END FUNCTION rism3d_is_laue
!
!----------------------------------------------------------------------------
SUBROUTINE rism3d_set_laue()
!----------------------------------------------------------------------------
!
! ... to be Laue-RISM.
!
IMPLICIT NONE
!
rism3t%itype = ITYPE_LAUERISM
!
END SUBROUTINE rism3d_set_laue
!
!----------------------------------------------------------------------------
LOGICAL FUNCTION rism3d_is_both_hands()
!----------------------------------------------------------------------------
!
! ... Laue-RISM with both-hands or not.
!
IMPLICIT NONE
!
IF (.NOT. lrism3d) THEN
rism3d_is_both_hands = .FALSE.
RETURN
END IF
!
IF (rism3t%itype /= ITYPE_LAUERISM) THEN
rism3d_is_both_hands = .FALSE.
RETURN
END IF
!
IF (rism3t%lfft%xright .AND. rism3t%lfft%xleft) THEN
rism3d_is_both_hands = .TRUE.
ELSE
rism3d_is_both_hands = .FALSE.
END IF
!
END FUNCTION rism3d_is_both_hands
!
!----------------------------------------------------------------------------
SUBROUTINE rism3d_printpot()
!----------------------------------------------------------------------------
!
! ... print planar averaged data.
!
IMPLICIT NONE
!
INTEGER :: ierr
!
CHARACTER(LEN=5), PARAMETER :: ext = 'rism1'
!
IF (.NOT. lrism3d) THEN
RETURN
END IF
!
ierr = IERR_RISM_NULL
IF (rism3t%itype == ITYPE_LAUERISM .OR. planar_average) THEN
CALL print_solvavg(rism3t, ext, ierr)
END IF
!
IF (ierr /= IERR_RISM_NULL) THEN
CALL stop_by_err_rism('rism3d_printpot', ierr)
END IF
!
END SUBROUTINE rism3d_printpot
!
!----------------------------------------------------------------------------
SUBROUTINE rism3d_print_clock()
!----------------------------------------------------------------------------
!
! ... print clock for 3D-RISM
!
IMPLICIT NONE
!
IF (.NOT. lrism3d) THEN
RETURN
END IF
!
CALL print_clock('3DRISM_pre')
CALL print_clock('3DRISM_pre2')
CALL print_clock('3DRISM_run')
CALL print_clock('3DRISM_pot')
CALL print_clock('3DRISM_ions')
CALL print_clock('3DRISM_for')
CALL print_clock('3DRISM_str')
#if defined (__DEBUG_RISM)
!
CALL print_clock('3DRISM_dft')
CALL print_clock('3DRISM_eqn')
CALL print_clock('3DRISM_eqn0')
CALL print_clock('3DRISM_eqnx')
CALL print_clock('3DRISM_eqnS0')
CALL print_clock('3DRISM_eqnSx')
CALL print_clock('3DRISM_eqnL')
CALL print_clock('3DRISM_norm')
CALL print_clock('3DRISM_clos')
CALL print_clock('3DRISM_fft')
CALL print_clock('3DRISM_mdiis')
CALL print_clock('3DRISM_chem')
CALL print_clock('3DRISM_solva')
#endif
!
END SUBROUTINE rism3d_print_clock
!
!----------------------------------------------------------------------------
SUBROUTINE check_solvent_is_neutral()
!----------------------------------------------------------------------------
!
IMPLICIT NONE
!
INTEGER :: iq
INTEGER :: iiq
INTEGER :: iv
INTEGER :: nv
INTEGER :: isolV
INTEGER :: iatom
REAL(DP) :: rhotot1
REAL(DP) :: rhotot2
REAL(DP) :: rhov1
REAL(DP) :: rhov2
REAL(DP) :: qv
!
rhotot1 = 0.0_DP
rhotot2 = 0.0_DP
!
DO iq = rism3t%mp_site%isite_start, rism3t%mp_site%isite_end
iiq = iq - rism3t%mp_site%isite_start + 1
iv = iuniq_to_isite(1, iq)
nv = iuniq_to_nsite(iq)
isolV = isite_to_isolV(iv)
iatom = isite_to_iatom(iv)
rhov1 = DBLE(nv) * solVs(isolV)%density
rhov2 = DBLE(nv) * solVs(isolV)%subdensity
qv = solVs(isolV)%charge(iatom)
rhotot1 = rhotot1 + qv * rhov1
rhotot2 = rhotot2 + qv * rhov2
END DO
!
CALL mp_sum(rhotot1, rism3t%mp_site%inter_sitg_comm)
CALL mp_sum(rhotot2, rism3t%mp_site%inter_sitg_comm)
!
IF (ABS(rhotot1) > eps12 .OR. ABS(rhotot2) > eps12) THEN
CALL stop_by_err_rism('rism3d_initialize', IERR_RISM_NONZERO_CHARGE)
END IF
!
END SUBROUTINE check_solvent_is_neutral
!
!----------------------------------------------------------------------------
SUBROUTINE check_solvent_has_ions()
!----------------------------------------------------------------------------
!
IMPLICIT NONE
!
INTEGER :: iq
INTEGER :: iiq
INTEGER :: iv
INTEGER :: nv
INTEGER :: isolV
INTEGER :: iatom
REAL(DP) :: qv
REAL(DP), ALLOCATABLE :: qmol(:)
!
ALLOCATE(qmol(nsolV))
qmol = 0.0_DP
!
DO iq = rism3t%mp_site%isite_start, rism3t%mp_site%isite_end
iiq = iq - rism3t%mp_site%isite_start + 1
iv = iuniq_to_isite(1, iq)
nv = iuniq_to_nsite(iq)
isolV = isite_to_isolV(iv)
iatom = isite_to_iatom(iv)
qv = solVs(isolV)%charge(iatom)
qmol(isolV) = qmol(isolV) + DBLE(nv) * qv
END DO
!
CALL mp_sum(qmol, rism3t%mp_site%inter_sitg_comm)
!
IF (.NOT. ANY(ABS(qmol(:)) > eps12)) THEN
CALL stop_by_err_rism('rism3d_initialize', IERR_RISM_NOT_ANY_IONS)
END IF
!
DEALLOCATE(qmol)
!
END SUBROUTINE check_solvent_has_ions
!
END MODULE rism3d_facade
Reference in New Issue View Git Blame Copy Permalink