mirror of https://gitlab.com/QEF/q-e.git
1099 lines
33 KiB
Fortran
1099 lines
33 KiB
Fortran
!
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! Copyright (C) 2002-2005 Quantum ESPRESSO group
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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!------------------------------------------------------------------------------!
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MODULE cell_base
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!------------------------------------------------------------------------------!
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USE kinds, ONLY : DP
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!
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IMPLICIT NONE
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SAVE
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!
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! ... periodicity box
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! ... In the matrix "a" every row is the vector of each side of
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! ... the cell in the real space
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TYPE boxdimensions
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REAL(DP) :: a(3,3) ! direct lattice generators
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REAL(DP) :: m1(3,3) ! reciprocal lattice generators
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REAL(DP) :: omega ! cell volume = determinant of a
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REAL(DP) :: g(3,3) ! metric tensor
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REAL(DP) :: gvel(3,3) ! metric velocity
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REAL(DP) :: pail(3,3) ! stress tensor ( scaled coor. )
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REAL(DP) :: paiu(3,3) ! stress tensor ( cartesian coor. )
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REAL(DP) :: hmat(3,3) ! cell parameters ( transpose of "a" )
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REAL(DP) :: hvel(3,3) ! cell velocity
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REAL(DP) :: hinv(3,3)
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REAL(DP) :: deth
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INTEGER :: perd(3)
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END TYPE boxdimensions
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REAL(DP) :: alat = 0.0_DP ! lattice parameter, often used to scale quantities
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! or in combination to other parameters/constants
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! to define new units
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! celldm are che simulation cell parameters
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REAL(DP) :: celldm(6) = (/ 0.0_DP, 0.0_DP, 0.0_DP, 0.0_DP, 0.0_DP, 0.0_DP /)
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! a1, a2 and a3 are the simulation cell base vector as calculated from celldm
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REAL(DP) :: a1(3) = (/ 0.0_DP, 0.0_DP, 0.0_DP /)
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REAL(DP) :: a2(3) = (/ 0.0_DP, 0.0_DP, 0.0_DP /)
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REAL(DP) :: a3(3) = (/ 0.0_DP, 0.0_DP, 0.0_DP /)
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! b1, b2 and b3 are the simulation reciprocal lattice vectors
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REAL(DP) :: b1(3) = (/ 0.0_DP, 0.0_DP, 0.0_DP /)
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REAL(DP) :: b2(3) = (/ 0.0_DP, 0.0_DP, 0.0_DP /)
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REAL(DP) :: b3(3) = (/ 0.0_DP, 0.0_DP, 0.0_DP /)
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REAL(DP) :: ainv(3,3) = 0.0_DP
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REAl(DP) :: omega = 0.0_DP ! volume of the simulation cell
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REAL(DP) :: tpiba = 0.0_DP ! = 2 PI / alat
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REAL(DP) :: tpiba2 = 0.0_DP ! = ( 2 PI / alat ) ** 2
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! direct lattice vectors and reciprocal lattice vectors
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! The folloving relations should alwais be kept valid
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! at( :, 1 ) = a1( : ) / alat ; h( :, 1 ) = a1( : )
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! at( :, 2 ) = a2( : ) / alat ; h( :, 2 ) = a2( : )
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! at( :, 3 ) = a3( : ) / alat ; h( :, 3 ) = a3( : )
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! ht = h^t ; ainv = h^(-1)
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!
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! bg( :, 1 ) = b1( : )
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! bg( :, 2 ) = b2( : )
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! bg( :, 3 ) = b3( : )
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REAL(DP) :: at(3,3) = RESHAPE( (/ 0.0_DP /), (/ 3, 3 /), (/ 0.0_DP /) )
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REAL(DP) :: bg(3,3) = RESHAPE( (/ 0.0_DP /), (/ 3, 3 /), (/ 0.0_DP /) )
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INTEGER :: ibrav ! index of the bravais lattice
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CHARACTER(len=9) :: symm_type ! 'cubic' or 'hexagonal' when ibrav=0
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REAL(DP) :: h(3,3) = 0.0_DP ! simulation cell at time t
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REAL(DP) :: hold(3,3) = 0.0_DP ! simulation cell at time t-delt
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REAL(DP) :: hnew(3,3) = 0.0_DP ! simulation cell at time t+delt
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REAL(DP) :: velh(3,3) = 0.0_DP ! simulation cell velocity
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REAL(DP) :: deth = 0.0_DP ! determinant of h ( cell volume )
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INTEGER :: iforceh(3,3) = 1 ! if iforceh( i, j ) = 0 then h( i, j )
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! is not allowed to move
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LOGICAL :: thdiag = .FALSE. ! True if only cell diagonal elements
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! should be updated
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REAL(DP) :: wmass = 0.0_DP ! cell fictitious mass
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REAL(DP) :: press = 0.0_DP ! external pressure
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REAL(DP) :: frich = 0.0_DP ! firction parameter for cell damped dynamics
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REAL(DP) :: greash = 1.0_DP ! greas parameter for damped dynamics
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LOGICAL :: tcell_base_init = .FALSE.
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INTERFACE cell_init
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MODULE PROCEDURE cell_init_ht, cell_init_a
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END INTERFACE
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INTERFACE pbcs
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MODULE PROCEDURE pbcs_components, pbcs_vectors
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END INTERFACE
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INTERFACE s_to_r
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MODULE PROCEDURE s_to_r1, s_to_r1b, s_to_r3
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END INTERFACE
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INTERFACE r_to_s
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MODULE PROCEDURE r_to_s1, r_to_s1b, r_to_s3
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END INTERFACE
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!
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!------------------------------------------------------------------------------!
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CONTAINS
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!------------------------------------------------------------------------------!
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!
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!------------------------------------------------------------------------------!
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! ... set box
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! ... box%m1(i,1) == b1(i) COLUMN are B vectors
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! ... box%a(1,i) == a1(i) ROW are A vector
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! ... box%omega == volume
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! ... box%g(i,j) == metric tensor G
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!------------------------------------------------------------------------------!
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SUBROUTINE cell_init_ht( what, box, hval )
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TYPE (boxdimensions) :: box
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REAL(DP), INTENT(IN) :: hval(3,3)
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CHARACTER, INTENT(IN) :: what
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IF( what == 't' .OR. what == 'T' ) THEN
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! hval == ht
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box%a = hval
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box%hmat = TRANSPOSE( hval )
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ELSE
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! hval == hmat
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box%hmat = hval
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box%a = TRANSPOSE( hval )
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END IF
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CALL gethinv( box )
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box%g = MATMUL( box%a(:,:), box%hmat(:,:) )
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box%gvel = 0.0_DP
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box%hvel = 0.0_DP
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box%pail = 0.0_DP
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box%paiu = 0.0_DP
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RETURN
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END SUBROUTINE cell_init_ht
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!------------------------------------------------------------------------------!
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SUBROUTINE cell_init_a( box, a1, a2, a3 )
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TYPE (boxdimensions) :: box
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REAL(DP) :: a1(3), a2(3), a3(3)
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INTEGER :: i
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DO i=1,3
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box%a(1,I) = A1(I) ! this is HT: the row are the lattice vectors
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box%a(2,I) = A2(I)
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box%a(3,I) = A3(I)
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box%hmat(I,1) = A1(I) ! this is H : the column are the lattice vectors
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box%hmat(I,2) = A2(I)
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box%hmat(I,3) = A3(I)
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END DO
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box%pail = 0.0_DP
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box%paiu = 0.0_DP
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box%hvel = 0.0_DP
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CALL gethinv(box)
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box%g = MATMUL( box%a(:,:), box%hmat(:,:) )
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box%gvel = 0.0_DP
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RETURN
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END SUBROUTINE cell_init_a
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!------------------------------------------------------------------------------!
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SUBROUTINE r_to_s1 (r,s,box)
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REAL(DP), intent(out) :: S(3)
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REAL(DP), intent(in) :: R(3)
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type (boxdimensions), intent(in) :: box
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integer i,j
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DO I=1,3
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S(I) = 0.0_DP
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DO J=1,3
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S(I) = S(I) + R(J)*box%m1(J,I)
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END DO
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END DO
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RETURN
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END SUBROUTINE r_to_s1
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!------------------------------------------------------------------------------!
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SUBROUTINE r_to_s3 ( r, s, na, nsp, hinv )
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REAL(DP), intent(out) :: S(:,:)
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INTEGER, intent(in) :: na(:), nsp
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REAL(DP), intent(in) :: R(:,:)
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REAL(DP), intent(in) :: hinv(:,:) ! hinv = TRANSPOSE( box%m1 )
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integer :: i, j, ia, is, isa
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isa = 0
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DO is = 1, nsp
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DO ia = 1, na(is)
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isa = isa + 1
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DO I=1,3
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S(I,isa) = 0.0_DP
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DO J=1,3
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S(I,isa) = S(I,isa) + R(J,isa)*hinv(i,j)
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END DO
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END DO
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END DO
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END DO
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RETURN
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END SUBROUTINE r_to_s3
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!------------------------------------------------------------------------------!
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SUBROUTINE r_to_s1b ( r, s, hinv )
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REAL(DP), intent(out) :: S(:)
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REAL(DP), intent(in) :: R(:)
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REAL(DP), intent(in) :: hinv(:,:) ! hinv = TRANSPOSE( box%m1 )
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integer :: i, j
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DO I=1,3
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S(I) = 0.0_DP
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DO J=1,3
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S(I) = S(I) + R(J)*hinv(i,j)
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END DO
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END DO
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RETURN
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END SUBROUTINE r_to_s1b
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!------------------------------------------------------------------------------!
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SUBROUTINE s_to_r1 (S,R,box)
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REAL(DP), intent(in) :: S(3)
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REAL(DP), intent(out) :: R(3)
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type (boxdimensions), intent(in) :: box
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integer i,j
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DO I=1,3
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R(I) = 0.0_DP
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DO J=1,3
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R(I) = R(I) + S(J)*box%a(J,I)
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END DO
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END DO
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RETURN
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END SUBROUTINE s_to_r1
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!------------------------------------------------------------------------------!
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SUBROUTINE s_to_r1b (S,R,h)
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REAL(DP), intent(in) :: S(3)
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REAL(DP), intent(out) :: R(3)
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REAL(DP), intent(in) :: h(:,:) ! h = TRANSPOSE( box%a )
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integer i,j
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DO I=1,3
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R(I) = 0.0_DP
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DO J=1,3
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R(I) = R(I) + S(J)*h(I,j)
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END DO
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END DO
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RETURN
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END SUBROUTINE s_to_r1b
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!------------------------------------------------------------------------------!
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SUBROUTINE s_to_r3 ( S, R, na, nsp, h )
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REAL(DP), intent(in) :: S(:,:)
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INTEGER, intent(in) :: na(:), nsp
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REAL(DP), intent(out) :: R(:,:)
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REAL(DP), intent(in) :: h(:,:) ! h = TRANSPOSE( box%a )
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integer :: i, j, ia, is, isa
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isa = 0
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DO is = 1, nsp
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DO ia = 1, na(is)
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isa = isa + 1
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DO I = 1, 3
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R(I,isa) = 0.0_DP
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DO J = 1, 3
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R(I,isa) = R(I,isa) + S(J,isa) * h(I,j)
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END DO
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END DO
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END DO
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END DO
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RETURN
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END SUBROUTINE s_to_r3
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!
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!------------------------------------------------------------------------------!
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!
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SUBROUTINE gethinv(box)
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IMPLICIT NONE
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TYPE (boxdimensions), INTENT (INOUT) :: box
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!
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CALL invmat( 3, box%a, box%m1, box%omega )
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box%deth = box%omega
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box%hinv = TRANSPOSE( box%m1 )
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!
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RETURN
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END SUBROUTINE gethinv
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FUNCTION get_volume( hmat )
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IMPLICIT NONE
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REAL(DP) :: get_volume
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REAL(DP) :: hmat( 3, 3 )
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get_volume = hmat(1,1)*(hmat(2,2)*hmat(3,3)-hmat(2,3)*hmat(3,2)) + &
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hmat(1,2)*(hmat(2,3)*hmat(3,1)-hmat(2,1)*hmat(3,3)) + &
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hmat(1,3)*(hmat(2,1)*hmat(3,2)-hmat(2,2)*hmat(3,1))
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RETURN
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END FUNCTION get_volume
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!
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!------------------------------------------------------------------------------!
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!
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FUNCTION pbc(rin,box,nl) RESULT (rout)
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IMPLICIT NONE
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TYPE (boxdimensions) :: box
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REAL (DP) :: rin(3)
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REAL (DP) :: rout(3), s(3)
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INTEGER, OPTIONAL :: nl(3)
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s = matmul(box%hinv(:,:),rin)
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s = s - box%perd*nint(s)
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rout = matmul(box%hmat(:,:),s)
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IF (present(nl)) THEN
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s = DBLE(nl)
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rout = rout + matmul(box%hmat(:,:),s)
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END IF
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END FUNCTION pbc
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!
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!------------------------------------------------------------------------------!
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!
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FUNCTION saw(emaxpos,eopreg,x) RESULT (sawout)
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IMPLICIT NONE
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REAL(DP) :: emaxpos,eopreg,x
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REAL(DP) :: y, sawout, z
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z = x - emaxpos
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y = z - floor(z)
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if (y.le.eopreg) then
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sawout = (0.5 - y/eopreg) * (1-eopreg)
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else
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sawout = (-0.5 + (y-eopreg)/(1-eopreg)) * (1-eopreg)
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end if
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END FUNCTION saw
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!
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!------------------------------------------------------------------------------!
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!
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SUBROUTINE get_cell_param(box,cell,ang)
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IMPLICIT NONE
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TYPE(boxdimensions), INTENT(in) :: box
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REAL(DP), INTENT(out), DIMENSION(3) :: cell
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REAL(DP), INTENT(out), DIMENSION(3), OPTIONAL :: ang
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! This code gets the cell parameters given the h-matrix:
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! a
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cell(1)=sqrt(box%hmat(1,1)*box%hmat(1,1)+box%hmat(2,1)*box%hmat(2,1) &
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+box%hmat(3,1)*box%hmat(3,1))
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! b
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cell(2)=sqrt(box%hmat(1,2)*box%hmat(1,2)+box%hmat(2,2)*box%hmat(2,2) &
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+box%hmat(3,2)*box%hmat(3,2))
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! c
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cell(3)=sqrt(box%hmat(1,3)*box%hmat(1,3)+box%hmat(2,3)*box%hmat(2,3) &
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+box%hmat(3,3)*box%hmat(3,3))
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IF (PRESENT(ang)) THEN
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! gamma
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ang(1)=acos((box%hmat(1,1)*box%hmat(1,2)+ &
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box%hmat(2,1)*box%hmat(2,2) &
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+box%hmat(3,1)*box%hmat(3,2))/(cell(1)*cell(2)))
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! beta
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ang(2)=acos((box%hmat(1,1)*box%hmat(1,3)+ &
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box%hmat(2,1)*box%hmat(2,3) &
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+box%hmat(3,1)*box%hmat(3,3))/(cell(1)*cell(3)))
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! alpha
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ang(3)=acos((box%hmat(1,2)*box%hmat(1,3)+ &
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box%hmat(2,2)*box%hmat(2,3) &
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+box%hmat(3,2)*box%hmat(3,3))/(cell(2)*cell(3)))
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! ang=ang*180.0_DP/pi
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ENDIF
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END SUBROUTINE get_cell_param
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!------------------------------------------------------------------------------!
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SUBROUTINE pbcs_components(x1, y1, z1, x2, y2, z2, m)
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! ... This subroutine compute the periodic boundary conditions in the scaled
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! ... variables system
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USE kinds
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INTEGER, INTENT(IN) :: M
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REAL(DP), INTENT(IN) :: X1,Y1,Z1
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REAL(DP), INTENT(OUT) :: X2,Y2,Z2
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REAL(DP) MIC
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MIC = DBLE(M)
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X2 = X1 - DNINT(X1/MIC)*MIC
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Y2 = Y1 - DNINT(Y1/MIC)*MIC
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Z2 = Z1 - DNINT(Z1/MIC)*MIC
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RETURN
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END SUBROUTINE pbcs_components
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!------------------------------------------------------------------------------!
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SUBROUTINE pbcs_vectors(v, w, m)
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! ... This subroutine compute the periodic boundary conditions in the scaled
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! ... variables system
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USE kinds
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INTEGER, INTENT(IN) :: m
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REAL(DP), INTENT(IN) :: v(3)
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REAL(DP), INTENT(OUT) :: w(3)
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REAL(DP) :: MIC
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MIC = DBLE(M)
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w(1) = v(1) - DNINT(v(1)/MIC)*MIC
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w(2) = v(2) - DNINT(v(2)/MIC)*MIC
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w(3) = v(3) - DNINT(v(3)/MIC)*MIC
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RETURN
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END SUBROUTINE pbcs_vectors
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!------------------------------------------------------------------------------!
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SUBROUTINE cell_base_init( ibrav_ , celldm_ , trd_ht, cell_symmetry, rd_ht, cell_units, &
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a_ , b_ , c_ , cosab, cosac, cosbc, wc_ , total_ions_mass , press_ , &
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frich_ , greash_ , cell_dofree )
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USE constants, ONLY: bohr_radius_angs, au_gpa, pi, amu_au
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USE io_global, ONLY: stdout
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IMPLICIT NONE
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INTEGER, INTENT(IN) :: ibrav_
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REAL(DP), INTENT(IN) :: celldm_ (6)
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LOGICAL, INTENT(IN) :: trd_ht
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CHARACTER(LEN=*), INTENT(IN) :: cell_symmetry
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REAL(DP), INTENT(IN) :: rd_ht (3,3)
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CHARACTER(LEN=*), INTENT(IN) :: cell_units
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REAL(DP), INTENT(IN) :: a_ , b_ , c_ , cosab, cosac, cosbc
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CHARACTER(LEN=*), INTENT(IN) :: cell_dofree
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REAL(DP), INTENT(IN) :: wc_ , frich_ , greash_ , total_ions_mass
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REAL(DP), INTENT(IN) :: press_ ! external pressure from imput ( GPa )
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REAL(DP) :: b1(3), b2(3), b3(3)
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REAL(DP) :: a, b, c, units
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INTEGER :: j
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|
|
!
|
|
! ... set up crystal lattice, and initialize cell_base module
|
|
!
|
|
|
|
celldm = celldm_
|
|
a = a_
|
|
b = b_
|
|
c = c_
|
|
ibrav = ibrav_
|
|
|
|
IF ( ibrav == 0 .AND. .NOT. trd_ht ) &
|
|
CALL errore( ' cell_base_init ', ' ibrav=0: must read cell parameters', 1 )
|
|
IF ( ibrav /= 0 .AND. trd_ht ) &
|
|
CALL errore( ' cell_base_init ', ' redundant data for cell parameters', 2 )
|
|
|
|
IF ( celldm(1) /= 0.0_DP .AND. a /= 0.0_DP ) THEN
|
|
CALL errore( ' cell_base_init ', ' do not specify both celldm and a,b,c!', 1 )
|
|
END IF
|
|
|
|
press = press_ / au_gpa
|
|
! frich = frich_ ! for the time being this is set elsewhere
|
|
greash = greash_
|
|
|
|
WRITE( stdout, 105 )
|
|
WRITE( stdout, 110 ) press_
|
|
105 format(/,3X,'Simulation Cell Parameters (from input)')
|
|
110 format( 3X,'external pressure = ',f15.2,' [GPa]')
|
|
|
|
wmass = wc_
|
|
IF( wmass == 0.0_DP ) THEN
|
|
wmass = 3.0_DP / (4.0_DP * pi**2 ) * total_ions_mass
|
|
wmass = wmass * AMU_AU
|
|
WRITE( stdout,130) wmass
|
|
ELSE
|
|
WRITE( stdout,120) wmass
|
|
END IF
|
|
120 format(3X,'wmass (read from input) = ',f15.2,' [AU]')
|
|
130 format(3X,'wmass (calculated) = ',f15.2,' [AU]')
|
|
|
|
IF( wmass <= 0.0_DP ) &
|
|
CALL errore(' cell_base_init ',' wmass out of range ',0)
|
|
|
|
|
|
|
|
! ... if celldm(1) /= 0 rd_ht should be in unit of alat
|
|
|
|
IF ( trd_ht ) THEN
|
|
!
|
|
SELECT CASE ( TRIM( cell_units ) )
|
|
CASE ( 'bohr' )
|
|
units = 1.0_DP
|
|
CASE ( 'angstrom' )
|
|
units = 1.0_DP / BOHR_RADIUS_ANGS
|
|
CASE ( 'alat' )
|
|
IF( celldm( 1 ) == 0.0_DP ) &
|
|
CALL errore( ' cell_base_init ', ' cell_parameter in alat without celldm(1) ', 1 )
|
|
units = celldm( 1 )
|
|
CASE DEFAULT
|
|
units = 1.0_DP
|
|
END SELECT
|
|
!
|
|
symm_type = cell_symmetry
|
|
!
|
|
! The matrix "ht" in FPMD correspond to the transpose of matrix "at" in PW
|
|
!
|
|
at = TRANSPOSE( rd_ht ) * units
|
|
WRITE( stdout, 210 )
|
|
WRITE( stdout, 220 ) ( rd_ht( 1, j ), j = 1, 3 )
|
|
WRITE( stdout, 220 ) ( rd_ht( 2, j ), j = 1, 3 )
|
|
WRITE( stdout, 220 ) ( rd_ht( 3, j ), j = 1, 3 )
|
|
!
|
|
IF ( ANY( celldm(1:6) /= 0 ) .AND. TRIM( cell_units ) /= 'alat' ) THEN
|
|
WRITE( stdout, 230 )
|
|
celldm(1:6) = 0.0_DP
|
|
END IF
|
|
!
|
|
IF ( a /= 0 ) THEN
|
|
WRITE( stdout, 240 )
|
|
a = 0.0_DP
|
|
b = 0.0_DP
|
|
c = 0.0_DP
|
|
END IF
|
|
!
|
|
210 format(3X,'initial cell from CELL_PARAMETERS card')
|
|
220 format(3X,3F14.8)
|
|
230 format(3X,'celldm(1:6) are ignored')
|
|
240 format(3X,'a, b, c are ignored')
|
|
!
|
|
|
|
IF ( celldm(1) == 0.0_DP ) THEN
|
|
!
|
|
! ... input at are in atomic units: define alat
|
|
!
|
|
celldm(1) = SQRT( at(1,1)**2 + at(1,2)**2 + at(1,3)**2 )
|
|
END IF
|
|
|
|
alat = celldm(1)
|
|
!
|
|
! ... bring at to alat units
|
|
!
|
|
at(:,:) = at(:,:) / alat
|
|
|
|
ELSE
|
|
|
|
IF( a /= 0.0_DP ) THEN
|
|
|
|
celldm(1) = a / bohr_radius_angs
|
|
celldm(2) = b / a
|
|
celldm(3) = c / a
|
|
IF ( ibrav /= 14 ) THEN
|
|
celldm(4) = cosab
|
|
ELSE
|
|
celldm(4) = cosbc
|
|
celldm(5) = cosac
|
|
celldm(6) = cosab
|
|
END IF
|
|
END IF
|
|
|
|
!
|
|
! ... generate at (atomic units)
|
|
!
|
|
CALL latgen( ibrav, celldm, at(1,1), at(1,2), at(1,3), omega )
|
|
alat = celldm(1)
|
|
!
|
|
! ... bring at to alat units
|
|
!
|
|
at(:,:) = at(:,:) / alat
|
|
|
|
END IF
|
|
!
|
|
a1 = at( :, 1 ) * alat
|
|
a2 = at( :, 2 ) * alat
|
|
a3 = at( :, 3 ) * alat
|
|
!
|
|
CALL volume( alat, at(1,1), at(1,2), at(1,3), omega )
|
|
!
|
|
CALL recips( a1, a2, a3, b1, b2, b3 )
|
|
!
|
|
ainv( 1, : ) = b1( : )
|
|
ainv( 2, : ) = b2( : )
|
|
ainv( 3, : ) = b3( : )
|
|
!
|
|
bg( :, 1 ) = b1( : ) * alat
|
|
bg( :, 2 ) = b2( : ) * alat
|
|
bg( :, 3 ) = b3( : ) * alat
|
|
!
|
|
! ... The matrix "htm1" in FPMD correspond to the matrix "bg" in PW
|
|
!
|
|
CALL init_dofree ( cell_dofree )
|
|
!
|
|
tcell_base_init = .TRUE.
|
|
|
|
WRITE( stdout, 300 ) ibrav
|
|
WRITE( stdout, 305 ) alat
|
|
WRITE( stdout, 310 ) a1
|
|
WRITE( stdout, 320 ) a2
|
|
WRITE( stdout, 330 ) a3
|
|
WRITE( stdout, * )
|
|
WRITE( stdout, 350 ) b1
|
|
WRITE( stdout, 360 ) b2
|
|
WRITE( stdout, 370 ) b3
|
|
WRITE( stdout, 340 ) omega
|
|
300 FORMAT( 3X, 'ibrav = ',I4)
|
|
305 FORMAT( 3X, 'alat = ',F14.8)
|
|
310 FORMAT( 3X, 'a1 = ',3F14.8)
|
|
320 FORMAT( 3X, 'a2 = ',3F14.8)
|
|
330 FORMAT( 3X, 'a3 = ',3F14.8)
|
|
350 FORMAT( 3X, 'b1 = ',3F14.8)
|
|
360 FORMAT( 3X, 'b2 = ',3F14.8)
|
|
370 FORMAT( 3X, 'b3 = ',3F14.8)
|
|
340 FORMAT( 3X, 'omega = ',F16.8)
|
|
|
|
|
|
RETURN
|
|
END SUBROUTINE cell_base_init
|
|
|
|
!------------------------------------------------------------------------------!
|
|
SUBROUTINE init_dofree ( cell_dofree )
|
|
|
|
! set constraints on cell dynamics/optimization
|
|
|
|
CHARACTER(LEN=*), INTENT(IN) :: cell_dofree
|
|
|
|
thdiag = .false.
|
|
SELECT CASE ( TRIM( cell_dofree ) )
|
|
|
|
CASE ( 'all', 'default' )
|
|
iforceh = 1
|
|
CASE ( 'volume' )
|
|
CALL errore(' init_dofree ', &
|
|
' cell_dofree = '//TRIM(cell_dofree)//' not yet implemented ', 1 )
|
|
CASE ('x')
|
|
iforceh = 0
|
|
iforceh(1,1) = 1
|
|
CASE ('y')
|
|
iforceh = 0
|
|
iforceh(2,2) = 1
|
|
CASE ('z')
|
|
iforceh = 0
|
|
iforceh(3,3) = 1
|
|
CASE ('xy')
|
|
iforceh = 0
|
|
iforceh(1,1) = 1
|
|
iforceh(2,2) = 1
|
|
CASE ('xz')
|
|
iforceh = 0
|
|
iforceh(1,1) = 1
|
|
iforceh(3,3) = 1
|
|
CASE ('yz')
|
|
iforceh = 0
|
|
iforceh(2,2) = 1
|
|
iforceh(3,3) = 1
|
|
CASE ('xyz')
|
|
thdiag = .true.
|
|
iforceh = 0
|
|
iforceh(1,1) = 1
|
|
iforceh(2,2) = 1
|
|
iforceh(3,3) = 1
|
|
CASE DEFAULT
|
|
CALL errore(' init_dofree ',' unknown cell_dofree '//TRIM(cell_dofree), 1 )
|
|
|
|
END SELECT
|
|
END SUBROUTINE init_dofree
|
|
|
|
!------------------------------------------------------------------------------!
|
|
|
|
SUBROUTINE cell_base_reinit( ht )
|
|
|
|
USE constants, ONLY: pi
|
|
USE io_global, ONLY: stdout
|
|
USE control_flags, ONLY: iprsta
|
|
|
|
IMPLICIT NONE
|
|
REAL(DP), INTENT(IN) :: ht (3,3)
|
|
|
|
REAL(DP) :: b1(3), b2(3), b3(3)
|
|
INTEGER :: j
|
|
|
|
alat = sqrt( ht(1,1)*ht(1,1) + ht(1,2)*ht(1,2) + ht(1,3)*ht(1,3) )
|
|
tpiba = 2.0_DP * pi / alat
|
|
tpiba2 = tpiba * tpiba
|
|
!
|
|
! The matrix "ht" in FPMD correspond to the transpose of matrix "at" in PW
|
|
!
|
|
at = TRANSPOSE( ht )
|
|
!
|
|
IF( iprsta > 3 ) THEN
|
|
WRITE( stdout, 210 )
|
|
WRITE( stdout, 220 ) ( ht( 1, j ), j = 1, 3 )
|
|
WRITE( stdout, 220 ) ( ht( 2, j ), j = 1, 3 )
|
|
WRITE( stdout, 220 ) ( ht( 3, j ), j = 1, 3 )
|
|
END IF
|
|
210 format(3X,'Simulation cell parameters with the new cell:')
|
|
220 format(3X,3F14.8)
|
|
|
|
!
|
|
a1 = at( :, 1 )
|
|
a2 = at( :, 2 )
|
|
a3 = at( :, 3 )
|
|
|
|
at( :, : ) = at( :, : ) / alat
|
|
|
|
CALL volume( alat, at(1,1), at(1,2), at(1,3), deth )
|
|
omega = deth
|
|
|
|
CALL recips( a1, a2, a3, b1, b2, b3 )
|
|
ainv( 1, : ) = b1( : )
|
|
ainv( 2, : ) = b2( : )
|
|
ainv( 3, : ) = b3( : )
|
|
|
|
bg( :, 1 ) = b1( : ) * alat
|
|
bg( :, 2 ) = b2( : ) * alat
|
|
bg( :, 3 ) = b3( : ) * alat
|
|
|
|
! ... The matrix "htm1" in FPMD correspond to the matrix "bg" in PW
|
|
|
|
IF( iprsta > 3 ) THEN
|
|
WRITE( stdout, 305 ) alat
|
|
WRITE( stdout, 310 ) a1
|
|
WRITE( stdout, 320 ) a2
|
|
WRITE( stdout, 330 ) a3
|
|
WRITE( stdout, * )
|
|
WRITE( stdout, 350 ) b1
|
|
WRITE( stdout, 360 ) b2
|
|
WRITE( stdout, 370 ) b3
|
|
WRITE( stdout, 340 ) omega
|
|
END IF
|
|
|
|
300 FORMAT( 3X, 'ibrav = ',I4)
|
|
305 FORMAT( 3X, 'alat = ',F14.8)
|
|
310 FORMAT( 3X, 'a1 = ',3F14.8)
|
|
320 FORMAT( 3X, 'a2 = ',3F14.8)
|
|
330 FORMAT( 3X, 'a3 = ',3F14.8)
|
|
350 FORMAT( 3X, 'b1 = ',3F14.8)
|
|
360 FORMAT( 3X, 'b2 = ',3F14.8)
|
|
370 FORMAT( 3X, 'b3 = ',3F14.8)
|
|
340 FORMAT( 3X, 'omega = ',F14.8)
|
|
|
|
|
|
RETURN
|
|
END SUBROUTINE cell_base_reinit
|
|
|
|
|
|
|
|
!------------------------------------------------------------------------------!
|
|
|
|
SUBROUTINE cell_steepest( hnew, h, delt, iforceh, fcell )
|
|
REAL(DP), INTENT(OUT) :: hnew(3,3)
|
|
REAL(DP), INTENT(IN) :: h(3,3), fcell(3,3)
|
|
INTEGER, INTENT(IN) :: iforceh(3,3)
|
|
REAL(DP), INTENT(IN) :: delt
|
|
INTEGER :: i, j
|
|
REAL(DP) :: dt2
|
|
dt2 = delt * delt
|
|
DO j=1,3
|
|
DO i=1,3
|
|
hnew(i,j) = h(i,j) + dt2 * fcell(i,j) * iforceh(i,j)
|
|
ENDDO
|
|
ENDDO
|
|
RETURN
|
|
END SUBROUTINE cell_steepest
|
|
|
|
|
|
!------------------------------------------------------------------------------!
|
|
|
|
SUBROUTINE cell_verlet( hnew, h, hold, delt, iforceh, fcell, frich, tnoseh, hnos )
|
|
REAL(DP), INTENT(OUT) :: hnew(3,3)
|
|
REAL(DP), INTENT(IN) :: h(3,3), hold(3,3), hnos(3,3), fcell(3,3)
|
|
INTEGER, INTENT(IN) :: iforceh(3,3)
|
|
REAL(DP), INTENT(IN) :: frich, delt
|
|
LOGICAL, INTENT(IN) :: tnoseh
|
|
|
|
REAL(DP) :: htmp(3,3)
|
|
REAL(DP) :: verl1, verl2, verl3, dt2, ftmp
|
|
INTEGER :: i, j
|
|
|
|
dt2 = delt * delt
|
|
|
|
IF( tnoseh ) THEN
|
|
ftmp = 0.0_DP
|
|
htmp = hnos
|
|
ELSE
|
|
ftmp = frich
|
|
htmp = 0.0_DP
|
|
END IF
|
|
|
|
verl1 = 2.0_DP / ( 1.0_DP + ftmp )
|
|
verl2 = 1.0_DP - verl1
|
|
verl3 = dt2 / ( 1.0_DP + ftmp )
|
|
|
|
DO j=1,3
|
|
DO i=1,3
|
|
hnew(i,j) = h(i,j) + ( ( verl1 - 1.0_DP ) * h(i,j) &
|
|
& + verl2 * hold(i,j) + &
|
|
verl3 * ( fcell(i,j) - htmp(i,j) ) ) * iforceh(i,j)
|
|
ENDDO
|
|
ENDDO
|
|
RETURN
|
|
END SUBROUTINE cell_verlet
|
|
|
|
!------------------------------------------------------------------------------!
|
|
|
|
subroutine cell_hmove( h, hold, delt, iforceh, fcell )
|
|
REAL(DP), intent(out) :: h(3,3)
|
|
REAL(DP), intent(in) :: hold(3,3), fcell(3,3)
|
|
REAL(DP), intent(in) :: delt
|
|
integer, intent(in) :: iforceh(3,3)
|
|
REAL(DP) :: dt2by2, fac
|
|
integer :: i, j
|
|
dt2by2 = 0.5_DP * delt * delt
|
|
fac = dt2by2
|
|
do i=1,3
|
|
do j=1,3
|
|
h(i,j) = hold(i,j) + fac * iforceh(i,j) * fcell(i,j)
|
|
end do
|
|
end do
|
|
return
|
|
end subroutine cell_hmove
|
|
|
|
!------------------------------------------------------------------------------!
|
|
|
|
subroutine cell_force( fcell, ainv, stress, omega, press, wmassIN )
|
|
USE constants, ONLY : eps8
|
|
REAL(DP), intent(out) :: fcell(3,3)
|
|
REAL(DP), intent(in) :: stress(3,3), ainv(3,3)
|
|
REAL(DP), intent(in) :: omega, press
|
|
REAL(DP), intent(in), optional :: wmassIN
|
|
integer :: i, j
|
|
REAL(DP) :: wmass
|
|
IF (.not. present(wmassIN)) THEN
|
|
wmass = 1.0
|
|
ELSE
|
|
wmass = wmassIN
|
|
END IF
|
|
do j=1,3
|
|
do i=1,3
|
|
fcell(i,j) = ainv(j,1)*stress(i,1) + ainv(j,2)*stress(i,2) + ainv(j,3)*stress(i,3)
|
|
end do
|
|
end do
|
|
do j=1,3
|
|
do i=1,3
|
|
fcell(i,j) = fcell(i,j) - ainv(j,i) * press
|
|
end do
|
|
end do
|
|
IF( wmass < eps8 ) &
|
|
CALL errore( ' movecell ',' cell mass is less than 0 ! ', 1 )
|
|
fcell = omega * fcell / wmass
|
|
return
|
|
end subroutine cell_force
|
|
|
|
!------------------------------------------------------------------------------!
|
|
|
|
subroutine cell_move( hnew, h, hold, delt, iforceh, fcell, frich, tnoseh, vnhh, velh, tsdc )
|
|
REAL(DP), intent(out) :: hnew(3,3)
|
|
REAL(DP), intent(in) :: h(3,3), hold(3,3), fcell(3,3)
|
|
REAL(DP), intent(in) :: vnhh(3,3), velh(3,3)
|
|
integer, intent(in) :: iforceh(3,3)
|
|
REAL(DP), intent(in) :: frich, delt
|
|
logical, intent(in) :: tnoseh, tsdc
|
|
|
|
REAL(DP) :: hnos(3,3)
|
|
|
|
if( tnoseh ) then
|
|
hnos = vnhh * velh
|
|
else
|
|
hnos = 0.0_DP
|
|
end if
|
|
!
|
|
IF( tsdc ) THEN
|
|
call cell_steepest( hnew, h, delt, iforceh, fcell )
|
|
ELSE
|
|
call cell_verlet( hnew, h, hold, delt, iforceh, fcell, frich, tnoseh, hnos )
|
|
END IF
|
|
|
|
return
|
|
end subroutine cell_move
|
|
|
|
!------------------------------------------------------------------------------!
|
|
|
|
SUBROUTINE cell_gamma( hgamma, ainv, h, velh )
|
|
!
|
|
! Compute hgamma = g^-1 * dg/dt
|
|
! that enters in the ions equation of motion
|
|
!
|
|
IMPLICIT NONE
|
|
REAL(DP), INTENT(OUT) :: hgamma(3,3)
|
|
REAL(DP), INTENT(IN) :: ainv(3,3), h(3,3), velh(3,3)
|
|
REAL(DP) :: gm1(3,3), gdot(3,3)
|
|
!
|
|
! g^-1 inverse of metric tensor = (ht*h)^-1 = ht^-1 * h^-1
|
|
!
|
|
gm1 = MATMUL( ainv, TRANSPOSE( ainv ) )
|
|
!
|
|
! dg/dt = d(ht*h)/dt = dht/dt*h + ht*dh/dt ! derivative of metrix tensor
|
|
!
|
|
gdot = MATMUL( TRANSPOSE( velh ), h ) + MATMUL( TRANSPOSE( h ), velh )
|
|
!
|
|
hgamma = MATMUL( gm1, gdot )
|
|
!
|
|
RETURN
|
|
END SUBROUTINE cell_gamma
|
|
|
|
!------------------------------------------------------------------------------!
|
|
|
|
SUBROUTINE cell_update_vel( htp, ht0, htm, delt, velh )
|
|
!
|
|
IMPLICIT NONE
|
|
TYPE (boxdimensions) :: htp, ht0, htm
|
|
REAL(DP), INTENT(IN) :: delt
|
|
REAL(DP), INTENT(OUT) :: velh( 3, 3 )
|
|
|
|
velh(:,:) = ( htp%hmat(:,:) - htm%hmat(:,:) ) / ( 2.0d0 * delt )
|
|
htp%gvel = ( htp%g(:,:) - htm%g(:,:) ) / ( 2.0d0 * delt )
|
|
ht0%hvel = velh
|
|
|
|
RETURN
|
|
END SUBROUTINE cell_update_vel
|
|
|
|
|
|
!------------------------------------------------------------------------------!
|
|
|
|
subroutine cell_kinene( ekinh, temphh, velh )
|
|
use constants, only: k_boltzmann_au
|
|
implicit none
|
|
REAL(DP), intent(out) :: ekinh, temphh(3,3)
|
|
REAL(DP), intent(in) :: velh(3,3)
|
|
integer :: i,j
|
|
ekinh = 0.0_DP
|
|
do j=1,3
|
|
do i=1,3
|
|
ekinh = ekinh + 0.5_DP*wmass*velh(i,j)*velh(i,j)
|
|
temphh(i,j) = wmass*velh(i,j)*velh(i,j)/k_boltzmann_au
|
|
end do
|
|
end do
|
|
return
|
|
end subroutine cell_kinene
|
|
|
|
!------------------------------------------------------------------------------!
|
|
|
|
function cell_alat( )
|
|
real(DP) :: cell_alat
|
|
if( .NOT. tcell_base_init ) &
|
|
call errore( ' cell_alat ', ' alat has not been set ', 1 )
|
|
cell_alat = alat
|
|
return
|
|
end function cell_alat
|
|
|
|
!
|
|
!------------------------------------------------------------------------------!
|
|
END MODULE cell_base
|
|
!------------------------------------------------------------------------------!
|
|
|
|
|
|
!------------------------------------------------------------------------------!
|
|
MODULE cell_nose
|
|
!------------------------------------------------------------------------------!
|
|
|
|
USE kinds, ONLY : DP
|
|
!
|
|
IMPLICIT NONE
|
|
SAVE
|
|
|
|
REAL(DP) :: xnhh0(3,3) = 0.0_DP
|
|
REAL(DP) :: xnhhm(3,3) = 0.0_DP
|
|
REAL(DP) :: xnhhp(3,3) = 0.0_DP
|
|
REAL(DP) :: vnhh(3,3) = 0.0_DP
|
|
REAL(DP) :: temph = 0.0_DP ! Thermostat temperature (from input)
|
|
REAL(DP) :: fnoseh = 0.0_DP ! Thermostat frequency (from input)
|
|
REAL(DP) :: qnh = 0.0_DP ! Thermostat mass (computed)
|
|
|
|
CONTAINS
|
|
|
|
subroutine cell_nose_init( temph_init, fnoseh_init )
|
|
USE constants, ONLY: pi, au_terahertz, k_boltzmann_au
|
|
REAL(DP), INTENT(IN) :: temph_init, fnoseh_init
|
|
! set thermostat parameter for cell
|
|
qnh = 0.0_DP
|
|
temph = temph_init
|
|
fnoseh = fnoseh_init
|
|
if( fnoseh > 0.0_DP ) qnh = 2.0_DP * ( 3 * 3 ) * temph * k_boltzmann_au / &
|
|
(fnoseh*(2.0_DP*pi)*au_terahertz)**2
|
|
return
|
|
end subroutine cell_nose_init
|
|
|
|
subroutine cell_nosezero( vnhh, xnhh0, xnhhm )
|
|
real(DP), intent(out) :: vnhh(3,3), xnhh0(3,3), xnhhm(3,3)
|
|
xnhh0=0.0_DP
|
|
xnhhm=0.0_DP
|
|
vnhh =0.0_DP
|
|
return
|
|
end subroutine cell_nosezero
|
|
|
|
subroutine cell_nosevel( vnhh, xnhh0, xnhhm, delt )
|
|
implicit none
|
|
REAL(DP), intent(inout) :: vnhh(3,3)
|
|
REAL(DP), intent(in) :: xnhh0(3,3), xnhhm(3,3), delt
|
|
vnhh(:,:)=2.0_DP*(xnhh0(:,:)-xnhhm(:,:))/delt-vnhh(:,:)
|
|
return
|
|
end subroutine cell_nosevel
|
|
|
|
subroutine cell_noseupd( xnhhp, xnhh0, xnhhm, delt, qnh, temphh, temph, vnhh )
|
|
use constants, only: k_boltzmann_au
|
|
implicit none
|
|
REAL(DP), intent(out) :: xnhhp(3,3), vnhh(3,3)
|
|
REAL(DP), intent(in) :: xnhh0(3,3), xnhhm(3,3), delt, qnh, temphh(3,3), temph
|
|
integer :: i, j
|
|
do j=1,3
|
|
do i=1,3
|
|
xnhhp(i,j) = 2.0_DP*xnhh0(i,j)-xnhhm(i,j) + &
|
|
(delt**2/qnh)* k_boltzmann_au * (temphh(i,j)-temph)
|
|
vnhh(i,j) =(xnhhp(i,j)-xnhhm(i,j))/( 2.0_DP * delt )
|
|
end do
|
|
end do
|
|
return
|
|
end subroutine cell_noseupd
|
|
|
|
|
|
REAL(DP) function cell_nose_nrg( qnh, xnhh0, vnhh, temph, iforceh )
|
|
use constants, only: k_boltzmann_au
|
|
implicit none
|
|
REAL(DP) :: qnh, vnhh( 3, 3 ), temph, xnhh0( 3, 3 )
|
|
integer :: iforceh( 3, 3 )
|
|
integer :: i, j
|
|
REAL(DP) :: enij
|
|
cell_nose_nrg = 0.0_DP
|
|
do i=1,3
|
|
do j=1,3
|
|
enij = 0.5_DP*qnh*vnhh(i,j)*vnhh(i,j)+temph*k_boltzmann_au*xnhh0(i,j)
|
|
cell_nose_nrg = cell_nose_nrg + iforceh( i, j ) * enij
|
|
enddo
|
|
enddo
|
|
return
|
|
end function cell_nose_nrg
|
|
|
|
subroutine cell_nose_shiftvar( xnhhp, xnhh0, xnhhm )
|
|
! shift values of nose variables to start a new step
|
|
implicit none
|
|
REAL(DP), intent(out) :: xnhhm(3,3)
|
|
REAL(DP), intent(inout) :: xnhh0(3,3)
|
|
REAL(DP), intent(in) :: xnhhp(3,3)
|
|
xnhhm = xnhh0
|
|
xnhh0 = xnhhp
|
|
return
|
|
end subroutine cell_nose_shiftvar
|
|
|
|
|
|
SUBROUTINE cell_nose_info()
|
|
|
|
use constants, only: au_terahertz, pi
|
|
use time_step, only: delt
|
|
USE io_global, ONLY: stdout
|
|
USE control_flags, ONLY: tnoseh
|
|
|
|
IMPLICIT NONE
|
|
|
|
INTEGER :: nsvar
|
|
REAL(DP) :: wnoseh
|
|
|
|
IF( tnoseh ) THEN
|
|
!
|
|
IF( fnoseh <= 0.0_DP) &
|
|
CALL errore(' cell_nose_info ', ' fnoseh less than zero ', 1)
|
|
IF( delt <= 0.0_DP) &
|
|
CALL errore(' cell_nose_info ', ' delt less than zero ', 1)
|
|
|
|
wnoseh = fnoseh * ( 2.0_DP * pi ) * au_terahertz
|
|
nsvar = ( 2.0_DP * pi ) / ( wnoseh * delt )
|
|
|
|
WRITE( stdout,563) temph, nsvar, fnoseh, qnh
|
|
END IF
|
|
|
|
563 format( //, &
|
|
& 3X,'cell dynamics with nose` temperature control:', /, &
|
|
& 3X,'Kinetic energy required = ', f10.5, ' (Kelvin) ', /, &
|
|
& 3X,'time steps per nose osc. = ', i5, /, &
|
|
& 3X,'nose` frequency = ', f10.3, ' (THz) ', /, &
|
|
& 3X,'nose` mass(es) = ', 20(1X,f10.3),//)
|
|
|
|
RETURN
|
|
END SUBROUTINE cell_nose_info
|
|
|
|
|
|
!
|
|
!------------------------------------------------------------------------------!
|
|
END MODULE cell_nose
|
|
!------------------------------------------------------------------------------!
|
|
|