mirror of https://gitlab.com/QEF/q-e.git
372 lines
13 KiB
Fortran
372 lines
13 KiB
Fortran
!
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! Copyright (C) 2002 FPMD 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 : dbl
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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(dbl) :: a(3,3) ! direct lattice generators
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REAL(dbl) :: m1(3,3) ! reciprocal lattice generators
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REAL(dbl) :: omega ! cell volume = determinant of a
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REAL(dbl) :: g(3,3) ! metric tensor
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REAL(dbl) :: pail(3,3) ! stress tensor
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REAL(dbl) :: hmat(3,3)
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REAL(dbl) :: h_inv(3,3)
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REAL(dbl) :: deth
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INTEGER :: perd(3)
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END TYPE boxdimensions
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REAL(dbl) :: alat = 0.0d0 ! 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(dbl) :: celldm(6) = (/ 0.0d0, 0.0d0, 0.0d0, 0.0d0, 0.0d0, 0.0d0 /)
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! a1, a2 and a3 are the simulation cell base vector as calculated from celldm
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REAL(dbl) :: a1(3) = (/ 0.0d0, 0.0d0, 0.0d0 /)
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REAL(dbl) :: a2(3) = (/ 0.0d0, 0.0d0, 0.0d0 /)
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REAL(dbl) :: a3(3) = (/ 0.0d0, 0.0d0, 0.0d0 /)
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REAL(dbl) :: ainv(3,3) = 0.0d0
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REAl(dbl) :: omega = 0.0d0 ! volume of the simulation cell
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REAL(dbl) :: tpiba = 0.0d0 ! = 2 PI / alat
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REAL(dbl) :: tpiba2 = 0.0d0 ! = ( 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(dbl) :: at(3,3) = RESHAPE( (/ 0.0d0 /), (/ 3, 3 /), (/ 0.0d0 /) )
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REAL(dbl) :: bg(3,3) = RESHAPE( (/ 0.0d0 /), (/ 3, 3 /), (/ 0.0d0 /) )
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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(dbl) :: h(3,3) = 0.0d0
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REAL(dbl) :: hold(3,3) = 0.0d0
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REAL(dbl) :: deth = 0.0d0
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REAL(dbl) :: wmass = 0.0d0
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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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!
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!------------------------------------------------------------------------------!
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CONTAINS
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!------------------------------------------------------------------------------!
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!
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SUBROUTINE updatecell(box_tm2, box_tm1, box_t0, box_tp1)
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type (boxdimensions) :: box_tm2, box_tm1, box_t0, box_tp1
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box_tm2 = box_tm1
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box_tm1 = box_t0
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box_t0 = box_tp1
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box_t0%g = MATMUL( box_t0%a(:,:), TRANSPOSE( box_t0%a(:,:) ) )
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call gethinv(box_t0)
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RETURN
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END SUBROUTINE UPDATECELL
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!------------------------------------------------------------------------------!
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SUBROUTINE dgcell(gcm1, gcdot, box_tm2, box_tm1, box_t0, delt)
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REAL(dbl) :: GCM1(3,3)
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REAL(dbl) :: GCDOT(3,3)
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REAL(dbl) :: delt
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type (boxdimensions), intent(in) :: box_tm2, box_tm1, box_t0
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REAL(dbl) :: DUM
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CALL invmat3(box_t0%G,GCM1,DUM)
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GCDOT = (3.D0*box_t0%G - 4.D0*box_tm1%G + box_tm2%G)/ (2.0d0 * delt )
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RETURN
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END SUBROUTINE DGCELL
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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( box, ht )
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TYPE (boxdimensions) :: box
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REAL(dbl) :: ht(3,3)
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box%a = ht
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box%hmat = TRANSPOSE( ht )
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CALL gethinv(box)
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box%g = MATMUL(box%a(:,:),TRANSPOSE(box%a(:,:)))
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box%pail = 0.0d0
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RETURN
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END SUBROUTINE
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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(dbl) :: 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 = 0.0d0
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CALL gethinv(box)
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box%g = MATMUL(box%a(:,:),TRANSPOSE(box%a(:,:)))
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RETURN
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END SUBROUTINE
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!------------------------------------------------------------------------------!
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SUBROUTINE R_TO_S (R,S,box)
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REAL(dbl), intent(out) :: S(3)
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REAL(dbl), 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.D0
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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_S
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!------------------------------------------------------------------------------!
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SUBROUTINE S_TO_R (S,R,box)
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REAL(dbl), intent(in) :: S(3)
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REAL(dbl), 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.D0
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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_R
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!------------------------------------------------------------------------------!
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! BEGIN manual
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SUBROUTINE recips2( a1, a2, a3, b1, b2, b3, alat, omega )
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! this routine computes:
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! b1, b2, b3 the reciprocal lattice base vectors
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! in units of [2pi / alat], given the direct lattice
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! vector in cartesian coordinates
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!
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! a2 x a3
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! b1 = alat -------------- [ 2pi / alat ]
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! a1 ( a2 x a3 )
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!
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! ----------------------------------------------
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! END manual
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REAL(dbl), INTENT(IN) :: a1(3), a2(3), a3(3)
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REAL(dbl), INTENT(OUT) :: b1(3), b2(3), b3(3)
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REAL(dbl), INTENT(IN), OPTIONAL :: alat
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REAL(dbl), INTENT(OUT), OPTIONAL :: omega
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REAL(dbl) :: al, den
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REAL(dbl) :: S
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al = 1.0d0
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IF( PRESENT( alat ) ) al = alat
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DEN = 0.D0
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DEN = A1(1) * A2(2) * A3(3)
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DEN = DEN + A1(2) * A2(3) * A3(1)
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DEN = DEN + A1(3) * A2(1) * A3(2)
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DEN = DEN - A1(2) * A2(1) * A3(3)
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DEN = DEN - A1(1) * A2(3) * A3(2)
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DEN = DEN - A1(3) * A2(2) * A3(1)
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IF( den == 0.0d0 ) &
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CALL errore(' recips ', ' input vector are linear dependent ', 1 )
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DEN = AL / ABS( DEN )
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B1(1) = DEN * ( A2(2) * A3(3) - A2(3) * A3(2) )
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B2(1) = DEN * ( A3(2) * A1(3) - A3(3) * A1(2) )
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B3(1) = DEN * ( A1(2) * A2(3) - A1(3) * A2(2) )
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B1(2) = DEN * ( A2(3) * A3(1) - A2(1) * A3(3) )
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B2(2) = DEN * ( A3(3) * A1(1) - A3(1) * A1(3) )
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B3(2) = DEN * ( A1(3) * A2(1) - A1(1) * A2(3) )
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B1(3) = DEN * ( A2(1) * A3(2) - A2(2) * A3(1) )
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B2(3) = DEN * ( A3(1) * A1(2) - A3(2) * A1(1) )
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B3(3) = DEN * ( A1(1) * A2(2) - A1(2) * A2(1) )
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IF( PRESENT( omega ) ) omega = den
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RETURN
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END SUBROUTINE RECIPS2
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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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REAL (dbl), DIMENSION (3,3) :: hmat, hmati
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REAL (dbl) :: odet
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hmat = box%hmat
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box%deth = 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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IF (box%deth<1.E-10) &
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CALL errore('gethinv', 'box determinant too small', 1)
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odet = 1._dbl/box%deth
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hmati(1,1) = (hmat(2,2)*hmat(3,3)-hmat(2,3)*hmat(3,2))*odet
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hmati(2,2) = (hmat(1,1)*hmat(3,3)-hmat(1,3)*hmat(3,1))*odet
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hmati(3,3) = (hmat(1,1)*hmat(2,2)-hmat(1,2)*hmat(2,1))*odet
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hmati(1,2) = (hmat(1,3)*hmat(3,2)-hmat(1,2)*hmat(3,3))*odet
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hmati(2,1) = (hmat(3,1)*hmat(2,3)-hmat(2,1)*hmat(3,3))*odet
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hmati(1,3) = (hmat(1,2)*hmat(2,3)-hmat(1,3)*hmat(2,2))*odet
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hmati(3,1) = (hmat(2,1)*hmat(3,2)-hmat(3,1)*hmat(2,2))*odet
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hmati(2,3) = (hmat(1,3)*hmat(2,1)-hmat(2,3)*hmat(1,1))*odet
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hmati(3,2) = (hmat(3,1)*hmat(1,2)-hmat(3,2)*hmat(1,1))*odet
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box%h_inv = hmati
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CALL invmat3(box%a,box%m1,box%omega)
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IF(abs(box%omega-box%deth)/abs(box%omega+box%deth).gt.1.0d-12) THEN
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CALL errore('gethinv', 'box determinants are different',2)
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END IF
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END SUBROUTINE gethinv
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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 (dbl) :: rin(3)
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REAL (dbl) :: rout(3), s(3)
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INTEGER, OPTIONAL :: nl(3)
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s = matmul(box%h_inv(:,:),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 = float(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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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(dbl), INTENT(out), DIMENSION(3) :: cell
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REAL(dbl), 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_dbl/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(dbl), INTENT(IN) :: X1,Y1,Z1
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REAL(dbl), INTENT(OUT) :: X2,Y2,Z2
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REAL(dbl) MIC
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MIC = REAL(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
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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(dbl), INTENT(IN) :: v(3)
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REAL(dbl), INTENT(OUT) :: w(3)
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REAL(dbl) :: MIC
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MIC = REAL(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
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!
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!------------------------------------------------------------------------------!
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END MODULE cell_base
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!------------------------------------------------------------------------------!
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