mirror of https://gitlab.com/QEF/q-e.git
Ford-modules part 21
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fabrizio22
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@ -8,56 +8,70 @@
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!----------------------------------------------------------------------------
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!
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MODULE noncollin_module
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!
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!! Variables related to the case of noncollinear magnetism.
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!
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USE kinds, ONLY : DP
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USE parameters, ONLY : ntypx
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!
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SAVE
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!
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INTEGER :: &
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npol, & ! number of coordinates of wfc
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report, & ! print the local quantities (magnet. and rho)
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! every #report iterations
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nspin_lsda = 1, & ! =1 when nspin=1,4 =2 when nspin=2
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nspin_mag = 1, & ! =1 when nspin=1,4 (domag=.false.), =2 when
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! nspin=2, =4 nspin=4 (domag=.true.)
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nspin_gga = 1, & ! =1 when nspin=1,4 (domag=.false.)
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! =2 when nspin=2,4 (domag=.true.) (needed with gga)
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i_cons = 0 ! indicator for constrained local quantities
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INTEGER :: npol
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!! number of coordinates of wfc
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INTEGER :: report
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!! print the local quantities (magnet. and rho) every #report iterations
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INTEGER :: nspin_lsda = 1
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!! equal to 1 when \(\text{nspin}=1,4\) and to 2 when \(\text{nspin}=2\)
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INTEGER :: nspin_mag = 1
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!! equal to 1 when \(\text{nspin}=1,4\) (\(\text{domag}=\text{FALSE}\)), to 2 when
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!! \(\text{nspin}=2\) and to 4 when \(\text{nspin}=4\) (\(\text{domag}=\text{TRUE}\))
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INTEGER :: nspin_gga = 1
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!! equal to 1 when \(\text{nspin}=1,4\) (\(\text{domag}=\text{FALSE}\)), equal
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!! to 2 when \(\text{nspin}=2,4\) (\(\text{domag}=\text{TRUE}\)) (needed with GGA)
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INTEGER :: i_cons = 0
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!! indicator for constrained local quantities
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!
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INTEGER, ALLOCATABLE :: &
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! ! when spherical (non-overlapping) integration
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pointlist(:) ! regions are defined around atoms this index
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! says for each point in the fft grid to which
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! atom it is assigned (0 if no atom is selected)
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INTEGER, ALLOCATABLE :: pointlist(:)
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!! when spherical (non-overlapping) integration regions are defined around
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!! atoms this index says for each point in the fft grid to which atom
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!! it is assigned (0 if no atom is selected).
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!
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LOGICAL :: &
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noncolin, & ! true if noncollinear magnetism is allowed
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lsign=.FALSE. ! if true use the sign feature to calculate
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! rhoup and rhodw
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LOGICAL :: noncolin
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!! TRUE if noncollinear magnetism is allowed
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LOGICAL :: lsign=.FALSE.
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!! if TRUE use the sign feature to calculate rhoup and rhodw
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!
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REAL (DP) :: &
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angle1(ntypx), &! Define the polar coordinates of the starting
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angle2(ntypx), &! magnetization's direction for each atom
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mcons(3,ntypx)=0.d0, &! constrained values for local variables
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magtot_nc(3), &! total magnetization
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bfield(3)=0.d0, &! magnetic field used in some cases
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vtcon, &! contribution of the constraining fields to
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! the total energy
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r_m(ntypx) = 0.0d0, &! Radius for local integrations for each type
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lambda ! prefactor in the penalty functional
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! for constraints
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REAL(DP) :: angle1(ntypx)
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!! define the polar coordinates of the starting magnetization
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!! direction for each atom - first angle
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REAL(DP) :: angle2(ntypx)
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!! starting mag. direction - second angle.
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REAL(DP) :: mcons(3,ntypx)=0.d0
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!! constrained values for local variables
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REAL(DP) :: magtot_nc(3)
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!! total magnetization
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REAL(DP) :: bfield(3)=0.d0
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!! magnetic field used in some cases
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REAL(DP) :: vtcon
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!! contribution of the constraining fields to the total energy
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REAL(DP) :: r_m(ntypx)=0.0d0
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!! radius for local integrations for each type
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REAL(DP) :: lambda
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!! prefactor in the penalty functional for constraints
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!
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REAL (DP), ALLOCATABLE :: &
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factlist(:), &! weight factors for local integrations
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m_loc(:,:) ! local integrated magnetization
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REAL(DP) :: &
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ux(3) ! versor for deciding signs in gga
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REAL(DP), ALLOCATABLE :: factlist(:)
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!! weight factors for local integrations
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REAL(DP), ALLOCATABLE :: m_loc(:,:)
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!! local integrated magnetization
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REAL(DP) :: ux(3)
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!! versor for deciding signs in GGA
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!
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CONTAINS
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!
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!------------------------------------------------------------------------
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SUBROUTINE deallocate_noncol()
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!------------------------------------------------------------------------
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!! Deallocates arrays related to noncollinear magnetism.
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!
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IF ( ALLOCATED( pointlist) ) DEALLOCATE( pointlist )
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IF ( ALLOCATED( factlist ) ) DEALLOCATE( factlist )
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@ -11,6 +11,8 @@
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! Aug 2018 (PG): reading of old xml input file using iotk deleted
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MODULE open_close_input_file
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!
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!! Input file management.
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!
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USE io_global, ONLY : stdin, stdout, qestdin
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!
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@ -59,29 +61,27 @@ CONTAINS
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!----------------------------------------------------------------------------
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FUNCTION open_input_file ( input_file_, is_xml) RESULT ( ierr )
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!-----------------------------------------------------------------------------
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!
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! ... Open file for input read, connecting it to unit qestdin.
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! ... If "input_file_" is not present, read it from command line
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! ... If "input_file_" is empty, the standard input is dumped to
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! ... temporary file "input_tmp.in" and this is opened for read
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! ... If optional variable is_xml is present, test if the file is a
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! ... valid xml file.
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! ... In parallel execution, must be called by a single processor
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! ... On exit:
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! ... ierr = -1 if standard input is successfuly dumped to file
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! ... ierr = 0 if input file is successfully opened
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! ... ierr = 1 if there was an error opening file
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! ... If optional variable is_xml is present:
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! ... is_xml=.true. if the file has extension '.xml' or '.XML'
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! ... or if either <xml...> or <?xml...> is found as first token
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! ... Module varliable input_file is set to the file name actually read
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! ... ---------------------------------------------------------------
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!! Open file for input read, connecting it to unit \(\text{qestdin}\).
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!! If optional variable \(\text{is_xml}\) is present, test if the file is a
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!! valid xml file.
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!! In parallel execution, must be called by a single processor.
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!! Module varliable input_file is set to the file name actually read.
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!---------------------------------------------------------------
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!
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IMPLICIT NONE
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!
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CHARACTER (len=*), intent(in), OPTIONAL :: input_file_
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!! If \(\text{input_file_}\) is not present, read it from command line.
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!! If \(\text{input_file_}\) is empty, the standard input is dumped to
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!! temporary file "input_tmp.in" and this is opened for read
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LOGICAL, intent(out), OPTIONAL :: is_xml
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!! \(\text{is_xml}=\text{TRUE}\) if the file has extension '.xml' or '.XML'
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!! or if either <xml...> or <?xml...> is found as first token.
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INTEGER :: ierr
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!! On exit:
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!! \(\text{ierr} = -1\) if standard input is successfuly dumped to file;
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!! \(\text{ierr} = 0\) if input file is successfully opened;
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!! \(\text{ierr} = 1\) if there was an error opening file.
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!
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LOGICAL :: is_xml_, is_tmp
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INTEGER :: length
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@ -169,9 +169,9 @@ END FUNCTION open_input_file
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FUNCTION close_input_file ( ) RESULT ( ierr )
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!
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! ... this subroutine closes the input file opened by open_input_file
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! ... also removes temporary file if data was dumped from stdin
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! ... returns -1 if unit is not opened, 0 if no problem, > 0 if problems
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!! This subroutine closes the input file opened by \(\texttt{open_input_file}\),
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!! also removes temporary file if data was dumped from \(\text{stdin}\) and
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!! returns -1 if unit is not opened, 0 if no problem, > 0 if problems.
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!
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IMPLICIT NONE
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!
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@ -7,7 +7,9 @@
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!
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!
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MODULE parameters
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!
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!! Upper limits on k-points, atoms and supercell size.
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!
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IMPLICIT NONE
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SAVE
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@ -21,7 +23,7 @@ MODULE parameters
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!! max number of atoms for DFT+U+V calculations
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INTEGER, PARAMETER :: sc_size = 1
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!! Defines the supercell in DFT+U+V as composed by the unit cells located
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!! by (n1,n2,n3) in primitive vectors base with -sc_size <= ni <= sc_size,
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!! \((2\text{sc_size}+1)^3\) is the number of cells.
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!! by (n1,n2,n3) in primitive vectors base with \(-\text{sc_size} \leq ni
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!! \leq \text{sc_size}\) and \((2\text{sc_size}+1)^3\) is the number of cells.
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END MODULE parameters
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@ -9,6 +9,7 @@
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!----------------------------------------------------------------------------
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MODULE parser
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!----------------------------------------------------------------------------
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!! String parsing routines.
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!
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USE io_global, ONLY : stdout
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USE kinds, ONLY : DP
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