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quantum-espresso/Modules/cell_base.f90

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- new common module "cell_base.f90" containing basic types and subroutines related to the simulation cell carlo git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@63 c92efa57-630b-4861-b058-cf58834340f0
2003-02-12 07:19:35 +08:00
!
! Copyright (C) 2002 FPMD group
! 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 cell_base
!------------------------------------------------------------------------------!
USE kinds, ONLY : dbl
!
IMPLICIT NONE
SAVE
!
! ... periodicity box
! ... In the matrix "a" every row is the vector of each side of
! ... the cell in the real space
TYPE boxdimensions
REAL(dbl) :: a(3,3) ! direct lattice generators
REAL(dbl) :: m1(3,3) ! reciprocal lattice generators
REAL(dbl) :: omega ! cell volume = determinant of a
REAL(dbl) :: g(3,3) ! metric tensor
REAL(dbl) :: pail(3,3) ! stress tensor
REAL(dbl) :: hmat(3,3)
REAL(dbl) :: h_inv(3,3)
REAL(dbl) :: deth
INTEGER :: perd(3)
END TYPE boxdimensions
More common modules for grid dimensioning, recips.f90 moved to flib and used by all codes git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@245 c92efa57-630b-4861-b058-cf58834340f0
2003-06-25 05:38:49 +08:00
REAL(dbl) :: alat = 0.0d0 ! lattice parameter, often used to scale quantities
! or in combination to other parameters/constants
! to define new units
! celldm are che simulation cell parameters
REAL(dbl) :: celldm(6) = (/ 0.0d0, 0.0d0, 0.0d0, 0.0d0, 0.0d0, 0.0d0 /)
! a1, a2 and a3 are the simulation cell base vector as calculated from celldm
REAL(dbl) :: a1(3) = (/ 0.0d0, 0.0d0, 0.0d0 /)
REAL(dbl) :: a2(3) = (/ 0.0d0, 0.0d0, 0.0d0 /)
REAL(dbl) :: a3(3) = (/ 0.0d0, 0.0d0, 0.0d0 /)
REAL(dbl) :: ainv(3,3) = 0.0d0
REAl(dbl) :: omega = 0.0d0 ! volume of the simulation cell
REAL(dbl) :: tpiba = 0.0d0 ! = 2 PI / alat
REAL(dbl) :: tpiba2 = 0.0d0 ! = ( 2 PI / alat ) ** 2
! direct lattice vectors and reciprocal lattice vectors
! The folloving relations should alwais be kept valid
! at( :, 1 ) = a1( : ) / alat ; h( :, 1 ) = a1( : )
! at( :, 2 ) = a2( : ) / alat ; h( :, 2 ) = a2( : )
! at( :, 3 ) = a3( : ) / alat ; h( :, 3 ) = a3( : )
! ht = h^t ; ainv = h^(-1)
!
! bg( :, 1 ) = b1( : )
! bg( :, 2 ) = b2( : )
! bg( :, 3 ) = b3( : )
REAL(dbl) :: at(3,3) = RESHAPE( (/ 0.0d0 /), (/ 3, 3 /), (/ 0.0d0 /) )
REAL(dbl) :: bg(3,3) = RESHAPE( (/ 0.0d0 /), (/ 3, 3 /), (/ 0.0d0 /) )
INTEGER :: ibrav ! index of the bravais lattice
CHARACTER(len=9) :: symm_type ! 'cubic' or 'hexagonal' when ibrav=0
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
REAL(dbl) :: h(3,3) = 0.0d0
REAL(dbl) :: hold(3,3) = 0.0d0
REAL(dbl) :: deth = 0.0d0
REAL(dbl) :: wmass = 0.0d0
more merging, recvecs module git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@239 c92efa57-630b-4861-b058-cf58834340f0
2003-06-16 18:41:12 +08:00
- neb basic routines moved to Modules, to be shared among codes - basic cell and ionic variables moved frpm pwcom to cell_base and ions_base . cell_base modules and ions_base modules should be initialized through the use of cell_base_init and ions_base_init, this after having read the namelists and the cards . IN THE FUTURE NONE OF THE VARIABLES IN THE BASIC MODULES SHOULD BE SET IN THE MAIN CODES, BUT THROUGH A CALL TO SOME INIT FUNCTIONS CONTAINED IN THE BASIC MODULE ITSELF. THE IDEA IS THAT THE BASIC VARIABLES SHOULD BE USED AS READ-ONLY. UNFORTUNATELY IN F90 THERE IS NO POSSIBILITY TO SET A READ ONLY ATTRIBUTE. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@702 c92efa57-630b-4861-b058-cf58834340f0
2004-03-08 16:43:25 +08:00
LOGICAL :: tcell_base_init = .FALSE.
- new common module "cell_base.f90" containing basic types and subroutines related to the simulation cell carlo git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@63 c92efa57-630b-4861-b058-cf58834340f0
2003-02-12 07:19:35 +08:00
INTERFACE cell_init
MODULE PROCEDURE cell_init_ht, cell_init_a
END INTERFACE
INTERFACE pbcs
MODULE PROCEDURE pbcs_components, pbcs_vectors
END INTERFACE
more merging, recvecs module git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@239 c92efa57-630b-4861-b058-cf58834340f0
2003-06-16 18:41:12 +08:00
- new common module "cell_base.f90" containing basic types and subroutines related to the simulation cell carlo git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@63 c92efa57-630b-4861-b058-cf58834340f0
2003-02-12 07:19:35 +08:00
!
!------------------------------------------------------------------------------!
CONTAINS
!------------------------------------------------------------------------------!
!
SUBROUTINE updatecell(box_tm2, box_tm1, box_t0, box_tp1)
type (boxdimensions) :: box_tm2, box_tm1, box_t0, box_tp1
box_tm2 = box_tm1
box_tm1 = box_t0
box_t0 = box_tp1
box_t0%g = MATMUL( box_t0%a(:,:), TRANSPOSE( box_t0%a(:,:) ) )
call gethinv(box_t0)
RETURN
END SUBROUTINE UPDATECELL
!------------------------------------------------------------------------------!
SUBROUTINE dgcell(gcm1, gcdot, box_tm2, box_tm1, box_t0, delt)
REAL(dbl) :: GCM1(3,3)
REAL(dbl) :: GCDOT(3,3)
REAL(dbl) :: delt
type (boxdimensions), intent(in) :: box_tm2, box_tm1, box_t0
REAL(dbl) :: DUM
First steps in USPP merge between CP and PW: PW: nqfm => nqfx, some us variables and aainit moved to Modules/uspp.f90 (new) CP: lx, lqx => lqmax, lix => lmaxx+1, variables moved, aainit not yet merged invmat moved to flib/ and merged with invmat3 of CP/FPMD, rndm and ylmr2 moved to flib/ in rranf.f90 git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@793 c92efa57-630b-4861-b058-cf58834340f0
2004-04-14 05:49:51 +08:00
CALL invmat(3,box_t0%G,GCM1,DUM)
- new common module "cell_base.f90" containing basic types and subroutines related to the simulation cell carlo git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@63 c92efa57-630b-4861-b058-cf58834340f0
2003-02-12 07:19:35 +08:00
GCDOT = (3.D0*box_t0%G - 4.D0*box_tm1%G + box_tm2%G)/ (2.0d0 * delt )
RETURN
END SUBROUTINE DGCELL
!------------------------------------------------------------------------------!
! ... set box
! ... box%m1(i,1) == b1(i) COLUMN are B vectors
! ... box%a(1,i) == a1(i) ROW are A vector
! ... box%omega == volume
! ... box%g(i,j) == metric tensor G
!------------------------------------------------------------------------------!
SUBROUTINE cell_init_ht( box, ht )
TYPE (boxdimensions) :: box
REAL(dbl) :: ht(3,3)
box%a = ht
box%hmat = TRANSPOSE( ht )
CALL gethinv(box)
box%g = MATMUL(box%a(:,:),TRANSPOSE(box%a(:,:)))
box%pail = 0.0d0
RETURN
END SUBROUTINE
!------------------------------------------------------------------------------!
SUBROUTINE cell_init_a( box, a1, a2, a3 )
TYPE (boxdimensions) :: box
REAL(dbl) :: a1(3), a2(3), a3(3)
INTEGER :: i
DO i=1,3
box%a(1,I) = A1(I) ! this is HT: the row are the lattice vectors
box%a(2,I) = A2(I)
box%a(3,I) = A3(I)
box%hmat(I,1) = A1(I) ! this is H : the column are the lattice vectors
box%hmat(I,2) = A2(I)
box%hmat(I,3) = A3(I)
END DO
box%pail = 0.0d0
CALL gethinv(box)
box%g = MATMUL(box%a(:,:),TRANSPOSE(box%a(:,:)))
RETURN
END SUBROUTINE
!------------------------------------------------------------------------------!
SUBROUTINE R_TO_S (R,S,box)
REAL(dbl), intent(out) :: S(3)
REAL(dbl), intent(in) :: R(3)
type (boxdimensions), intent(in) :: box
integer i,j
DO I=1,3
S(I) = 0.D0
DO J=1,3
S(I) = S(I) + R(J)*box%m1(J,I)
END DO
END DO
RETURN
END SUBROUTINE R_TO_S
!------------------------------------------------------------------------------!
SUBROUTINE S_TO_R (S,R,box)
REAL(dbl), intent(in) :: S(3)
REAL(dbl), intent(out) :: R(3)
type (boxdimensions), intent(in) :: box
integer i,j
DO I=1,3
R(I) = 0.D0
DO J=1,3
R(I) = R(I) + S(J)*box%a(J,I)
END DO
END DO
RETURN
END SUBROUTINE S_TO_R
!
!------------------------------------------------------------------------------!
!
SUBROUTINE gethinv(box)
IMPLICIT NONE
TYPE (boxdimensions), INTENT (INOUT) :: box
REAL (dbl), DIMENSION (3,3) :: hmat, hmati
REAL (dbl) :: odet
hmat = box%hmat
box%deth = hmat(1,1)*(hmat(2,2)*hmat(3,3)-hmat(2,3)*hmat(3,2)) + &
hmat(1,2)*(hmat(2,3)*hmat(3,1)-hmat(2,1)*hmat(3,3)) + &
hmat(1,3)*(hmat(2,1)*hmat(3,2)-hmat(2,2)*hmat(3,1))
IF (box%deth<1.E-10) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore('gethinv', 'box determinant too small', 1)
- new common module "cell_base.f90" containing basic types and subroutines related to the simulation cell carlo git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@63 c92efa57-630b-4861-b058-cf58834340f0
2003-02-12 07:19:35 +08:00
odet = 1._dbl/box%deth
hmati(1,1) = (hmat(2,2)*hmat(3,3)-hmat(2,3)*hmat(3,2))*odet
hmati(2,2) = (hmat(1,1)*hmat(3,3)-hmat(1,3)*hmat(3,1))*odet
hmati(3,3) = (hmat(1,1)*hmat(2,2)-hmat(1,2)*hmat(2,1))*odet
hmati(1,2) = (hmat(1,3)*hmat(3,2)-hmat(1,2)*hmat(3,3))*odet
hmati(2,1) = (hmat(3,1)*hmat(2,3)-hmat(2,1)*hmat(3,3))*odet
hmati(1,3) = (hmat(1,2)*hmat(2,3)-hmat(1,3)*hmat(2,2))*odet
hmati(3,1) = (hmat(2,1)*hmat(3,2)-hmat(3,1)*hmat(2,2))*odet
hmati(2,3) = (hmat(1,3)*hmat(2,1)-hmat(2,3)*hmat(1,1))*odet
hmati(3,2) = (hmat(3,1)*hmat(1,2)-hmat(3,2)*hmat(1,1))*odet
box%h_inv = hmati
First steps in USPP merge between CP and PW: PW: nqfm => nqfx, some us variables and aainit moved to Modules/uspp.f90 (new) CP: lx, lqx => lqmax, lix => lmaxx+1, variables moved, aainit not yet merged invmat moved to flib/ and merged with invmat3 of CP/FPMD, rndm and ylmr2 moved to flib/ in rranf.f90 git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@793 c92efa57-630b-4861-b058-cf58834340f0
2004-04-14 05:49:51 +08:00
CALL invmat(3,box%a,box%m1,box%omega)
- new common module "cell_base.f90" containing basic types and subroutines related to the simulation cell carlo git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@63 c92efa57-630b-4861-b058-cf58834340f0
2003-02-12 07:19:35 +08:00
IF(abs(box%omega-box%deth)/abs(box%omega+box%deth).gt.1.0d-12) THEN
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore('gethinv', 'box determinants are different',2)
- new common module "cell_base.f90" containing basic types and subroutines related to the simulation cell carlo git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@63 c92efa57-630b-4861-b058-cf58834340f0
2003-02-12 07:19:35 +08:00
END IF
END SUBROUTINE gethinv
!
!------------------------------------------------------------------------------!
!
FUNCTION pbc(rin,box,nl) RESULT (rout)
IMPLICIT NONE
TYPE (boxdimensions) :: box
REAL (dbl) :: rin(3)
REAL (dbl) :: rout(3), s(3)
INTEGER, OPTIONAL :: nl(3)
s = matmul(box%h_inv(:,:),rin)
s = s - box%perd*nint(s)
rout = matmul(box%hmat(:,:),s)
IF (present(nl)) THEN
Cleanup: integer conversion to real performed with "dble" everywhere minor things here and there git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@765 c92efa57-630b-4861-b058-cf58834340f0
2004-04-03 21:24:17 +08:00
s = dble(nl)
- new common module "cell_base.f90" containing basic types and subroutines related to the simulation cell carlo git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@63 c92efa57-630b-4861-b058-cf58834340f0
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rout = rout + matmul(box%hmat(:,:),s)
END IF
END FUNCTION pbc
!
!------------------------------------------------------------------------------!
!
SUBROUTINE get_cell_param(box,cell,ang)
IMPLICIT NONE
TYPE(boxdimensions), INTENT(in) :: box
REAL(dbl), INTENT(out), DIMENSION(3) :: cell
REAL(dbl), INTENT(out), DIMENSION(3), OPTIONAL :: ang
! This code gets the cell parameters given the h-matrix:
! a
cell(1)=sqrt(box%hmat(1,1)*box%hmat(1,1)+box%hmat(2,1)*box%hmat(2,1) &
+box%hmat(3,1)*box%hmat(3,1))
! b
cell(2)=sqrt(box%hmat(1,2)*box%hmat(1,2)+box%hmat(2,2)*box%hmat(2,2) &
+box%hmat(3,2)*box%hmat(3,2))
! c
cell(3)=sqrt(box%hmat(1,3)*box%hmat(1,3)+box%hmat(2,3)*box%hmat(2,3) &
+box%hmat(3,3)*box%hmat(3,3))
IF (PRESENT(ang)) THEN
! gamma
ang(1)=acos((box%hmat(1,1)*box%hmat(1,2)+ &
box%hmat(2,1)*box%hmat(2,2) &
+box%hmat(3,1)*box%hmat(3,2))/(cell(1)*cell(2)))
! beta
ang(2)=acos((box%hmat(1,1)*box%hmat(1,3)+ &
box%hmat(2,1)*box%hmat(2,3) &
+box%hmat(3,1)*box%hmat(3,3))/(cell(1)*cell(3)))
! alpha
ang(3)=acos((box%hmat(1,2)*box%hmat(1,3)+ &
box%hmat(2,2)*box%hmat(2,3) &
+box%hmat(3,2)*box%hmat(3,3))/(cell(2)*cell(3)))
! ang=ang*180.0_dbl/pi
ENDIF
END SUBROUTINE get_cell_param
!------------------------------------------------------------------------------!
SUBROUTINE pbcs_components(x1, y1, z1, x2, y2, z2, m)
! ... This subroutine compute the periodic boundary conditions in the scaled
! ... variables system
USE kinds
INTEGER, INTENT(IN) :: M
REAL(dbl), INTENT(IN) :: X1,Y1,Z1
REAL(dbl), INTENT(OUT) :: X2,Y2,Z2
REAL(dbl) MIC
MIC = REAL(M)
X2 = X1 - DNINT(X1/MIC)*MIC
Y2 = Y1 - DNINT(Y1/MIC)*MIC
Z2 = Z1 - DNINT(Z1/MIC)*MIC
RETURN
END SUBROUTINE
SUBROUTINE pbcs_vectors(v, w, m)
! ... This subroutine compute the periodic boundary conditions in the scaled
! ... variables system
USE kinds
INTEGER, INTENT(IN) :: m
REAL(dbl), INTENT(IN) :: v(3)
REAL(dbl), INTENT(OUT) :: w(3)
REAL(dbl) :: MIC
MIC = REAL(M)
w(1) = v(1) - DNINT(v(1)/MIC)*MIC
w(2) = v(2) - DNINT(v(2)/MIC)*MIC
w(3) = v(3) - DNINT(v(3)/MIC)*MIC
RETURN
END SUBROUTINE
- neb basic routines moved to Modules, to be shared among codes - basic cell and ionic variables moved frpm pwcom to cell_base and ions_base . cell_base modules and ions_base modules should be initialized through the use of cell_base_init and ions_base_init, this after having read the namelists and the cards . IN THE FUTURE NONE OF THE VARIABLES IN THE BASIC MODULES SHOULD BE SET IN THE MAIN CODES, BUT THROUGH A CALL TO SOME INIT FUNCTIONS CONTAINED IN THE BASIC MODULE ITSELF. THE IDEA IS THAT THE BASIC VARIABLES SHOULD BE USED AS READ-ONLY. UNFORTUNATELY IN F90 THERE IS NO POSSIBILITY TO SET A READ ONLY ATTRIBUTE. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@702 c92efa57-630b-4861-b058-cf58834340f0
2004-03-08 16:43:25 +08:00
!------------------------------------------------------------------------------!
SUBROUTINE cell_base_init( ibrav_ , celldm_ , trd_ht, cell_symmetry, rd_ht, &
celldm/alat/at input parameters in FPMD/CPV read and set as in PW . git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@748 c92efa57-630b-4861-b058-cf58834340f0
2004-03-27 22:15:43 +08:00
a, b, c, cosab, cosac, cosbc, alat_ )
- neb basic routines moved to Modules, to be shared among codes - basic cell and ionic variables moved frpm pwcom to cell_base and ions_base . cell_base modules and ions_base modules should be initialized through the use of cell_base_init and ions_base_init, this after having read the namelists and the cards . IN THE FUTURE NONE OF THE VARIABLES IN THE BASIC MODULES SHOULD BE SET IN THE MAIN CODES, BUT THROUGH A CALL TO SOME INIT FUNCTIONS CONTAINED IN THE BASIC MODULE ITSELF. THE IDEA IS THAT THE BASIC VARIABLES SHOULD BE USED AS READ-ONLY. UNFORTUNATELY IN F90 THERE IS NO POSSIBILITY TO SET A READ ONLY ATTRIBUTE. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@702 c92efa57-630b-4861-b058-cf58834340f0
2004-03-08 16:43:25 +08:00
USE constants, ONLY: bohr_radius_angs
IMPLICIT NONE
INTEGER, INTENT(IN) :: ibrav_
REAL(dbl), INTENT(IN) :: celldm_ (6)
LOGICAL, INTENT(IN) :: trd_ht
CHARACTER(LEN=*), INTENT(IN) :: cell_symmetry
REAL(dbl), INTENT(IN) :: rd_ht (3,3)
REAL(dbl), INTENT(IN) :: a, b, c, cosab, cosac, cosbc
celldm/alat/at input parameters in FPMD/CPV read and set as in PW . git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@748 c92efa57-630b-4861-b058-cf58834340f0
2004-03-27 22:15:43 +08:00
REAL(dbl), INTENT(OUT) :: alat_
- neb basic routines moved to Modules, to be shared among codes - basic cell and ionic variables moved frpm pwcom to cell_base and ions_base . cell_base modules and ions_base modules should be initialized through the use of cell_base_init and ions_base_init, this after having read the namelists and the cards . IN THE FUTURE NONE OF THE VARIABLES IN THE BASIC MODULES SHOULD BE SET IN THE MAIN CODES, BUT THROUGH A CALL TO SOME INIT FUNCTIONS CONTAINED IN THE BASIC MODULE ITSELF. THE IDEA IS THAT THE BASIC VARIABLES SHOULD BE USED AS READ-ONLY. UNFORTUNATELY IN F90 THERE IS NO POSSIBILITY TO SET A READ ONLY ATTRIBUTE. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@702 c92efa57-630b-4861-b058-cf58834340f0
2004-03-08 16:43:25 +08:00
REAL(dbl) :: b1(3), b2(3), b3(3)
!
! ... set up crystal lattice, and initialize cell_base module
!
celldm = celldm_
ibrav = ibrav_
celldm/alat/at input parameters in FPMD/CPV read and set as in PW . git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@748 c92efa57-630b-4861-b058-cf58834340f0
2004-03-27 22:15:43 +08:00
! ... if celldm(1) /= 0 rd_ht should be in unit of alat
- neb basic routines moved to Modules, to be shared among codes - basic cell and ionic variables moved frpm pwcom to cell_base and ions_base . cell_base modules and ions_base modules should be initialized through the use of cell_base_init and ions_base_init, this after having read the namelists and the cards . IN THE FUTURE NONE OF THE VARIABLES IN THE BASIC MODULES SHOULD BE SET IN THE MAIN CODES, BUT THROUGH A CALL TO SOME INIT FUNCTIONS CONTAINED IN THE BASIC MODULE ITSELF. THE IDEA IS THAT THE BASIC VARIABLES SHOULD BE USED AS READ-ONLY. UNFORTUNATELY IN F90 THERE IS NO POSSIBILITY TO SET A READ ONLY ATTRIBUTE. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@702 c92efa57-630b-4861-b058-cf58834340f0
2004-03-08 16:43:25 +08:00
IF ( trd_ht ) THEN
symm_type = cell_symmetry
at = TRANSPOSE( rd_ht )
END IF
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.D0 .AND. a /= 0.D0 ) THEN
IF ( ibrav == 0 ) ibrav = 14
celldm(1) = a / bohr_radius_angs
celldm(2) = b / a
celldm(3) = c / a
celldm(4) = cosab
celldm(5) = cosac
celldm(6) = cosbc
ELSE IF ( celldm(1) /= 0.D0 .AND. a /= 0.D0 ) THEN
CALL errore( ' cell_base_init ', ' do not specify both celldm and a,b,c!', 1 )
END IF
IF ( ibrav == 0 .AND. celldm(1) /= 0.D0 ) THEN
!
! ... input at are in units of alat
!
alat = celldm(1)
ELSE IF ( ibrav == 0 .AND. celldm(1) == 0.D0 ) THEN
!
! ... input at are in atomic units: define alat
!
celldm(1) = SQRT( at(1,1)**2 + at(1,2)**2 + at(1,3)**2 )
alat = celldm(1)
!
! ... bring at to alat units
!
at(:,:) = at(:,:) / alat
ELSE
!
! ... 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( : )
bg( :, 2 ) = b2( : )
bg( :, 3 ) = b3( : )
tcell_base_init = .TRUE.
celldm/alat/at input parameters in FPMD/CPV read and set as in PW . git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@748 c92efa57-630b-4861-b058-cf58834340f0
2004-03-27 22:15:43 +08:00
alat_ = alat
- neb basic routines moved to Modules, to be shared among codes - basic cell and ionic variables moved frpm pwcom to cell_base and ions_base . cell_base modules and ions_base modules should be initialized through the use of cell_base_init and ions_base_init, this after having read the namelists and the cards . IN THE FUTURE NONE OF THE VARIABLES IN THE BASIC MODULES SHOULD BE SET IN THE MAIN CODES, BUT THROUGH A CALL TO SOME INIT FUNCTIONS CONTAINED IN THE BASIC MODULE ITSELF. THE IDEA IS THAT THE BASIC VARIABLES SHOULD BE USED AS READ-ONLY. UNFORTUNATELY IN F90 THERE IS NO POSSIBILITY TO SET A READ ONLY ATTRIBUTE. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@702 c92efa57-630b-4861-b058-cf58834340f0
2004-03-08 16:43:25 +08:00
RETURN
END SUBROUTINE
- new common module "cell_base.f90" containing basic types and subroutines related to the simulation cell carlo git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@63 c92efa57-630b-4861-b058-cf58834340f0
2003-02-12 07:19:35 +08:00
!
!------------------------------------------------------------------------------!
END MODULE cell_base
!------------------------------------------------------------------------------!