Working version of CACmb capable of building simple models for lammpsCAC
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Alex Selimov
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@ -1,6 +1,7 @@
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FC=ifort
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#FFLAGS=-mcmodel=large -g -O0 -stand f08 -fpe0 -traceback -check bounds,uninit -warn all -implicitnone -no-wrap-margin
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FFLAGS=-mcmodel=large -Ofast
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FFLAGS=-mcmodel=large -g -O0 -stand f08 -fpe0 -traceback -check bounds,uninit -warn all -implicitnone -no-wrap-margin
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#FFLAGS=-mcmodel=large -Ofast
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MODES=mode_create.o mode_merge.o mode_convert.o
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OBJECTS=main.o elements.o io.o subroutines.o functions.o atoms.o call_mode.o box.o $(MODES)
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@ -8,7 +9,7 @@ OBJECTS=main.o elements.o io.o subroutines.o functions.o atoms.o call_mode.o box
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.SUFFIXES: .c .f .f90 .F90 .o
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cacmb: $(OBJECTS)
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$(FC) $(FFLAGS) $(OBJECTS) -o $@
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$(FC) $(FFLAGS) $(OBJECTS) parameters.o -o $@
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.f90.o:
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$(FC) $(FFLAGS) -c $<
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@ -30,4 +31,4 @@ main.o io.o build_subroutines.o: elements.o
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call_mode.o : $(MODES)
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$(MODES) io.o: atoms.o box.o
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$(MODES) main.o : io.o
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testfuncs.o elements.o mode_create.o: subroutines.o
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testfuncs.o elements.o mode_create.o: subroutines.o
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@ -101,10 +101,28 @@ module elements
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real(kind=dp), dimension(3,max_ng_node), intent(out) :: cell_mat
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integer :: inod, i
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real(kind=dp), dimension(3,max_ng_node) :: adjustVar
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adjustVar(:,:) = 0.0_dp
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select case(trim(ele_type))
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case('fcc')
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cell_mat(:,1:8) = lapa * ((esize-1)*matmul(orient_mat, fcc_cell))
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if(lmpcac) then
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do inod = 1, 8
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do i = 1,3
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if(is_equal(cubic_cell(i, inod),0.0_dp)) then
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adjustVar(i,inod) = -0.5_dp
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else
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adjustVar(i, inod) = 0.5_dp
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end if
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end do
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end do
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adjustVar(:,1:8) = matmul(fcc_mat, adjustVar(:,1:8))
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end if
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cell_mat(:, 1:8) = fcc_cell + adjustVar(:,1:8)
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cell_mat(:,1:8) = lapa * ((esize-1)*matmul(orient_mat, cell_mat(:,1:8)))
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case default
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print *, "Element type ", trim(ele_type), " currently not accepted"
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stop
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49
src/io.f90
49
src/io.f90
@ -9,7 +9,7 @@ module io
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integer :: outfilenum = 0, infilenum = 0
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character(len=100) :: outfiles(10), infiles(10)
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logical lmpcac
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public
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contains
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@ -78,53 +78,6 @@ module io
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end subroutine get_out_file
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subroutine get_in_file(filename)
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implicit none
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character(len=100), intent(in) :: filename
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character(len=100) :: temp_infile
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logical :: file_exists
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!If no filename is provided then this function is called with none and prompts user input
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if (filename=='none') then
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print *, "Please specify a filename with extension to read in:"
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read(*,*) temp_infile
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else
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temp_infile = filename
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end if
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!Infinite loop which only exists if user provides valid filetype
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do while(.true.)
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!Check to see if file exists, if it doesn't then ask the user for another input
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inquire(file=trim(temp_infile), exist=file_exists)
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if (.not.file_exists) then
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print *, "The file ", temp_infile, "does not exist, please input an existing file to read in."
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read(*,*) temp_infile
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cycle
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end if
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if (scan(temp_infile,'.',.true.) == 0) then
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print *, "No extension included on filename, please type a full filename that includes an extension."
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read(*,*) temp_infile
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cycle
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end if
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select case(temp_infile(scan(temp_infile,'.',.true.)+1:))
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case('cac')
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infilenum=infilenum+1
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infiles(infilenum) = temp_infile
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exit
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case default
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print *, "File type: ", trim(temp_infile(scan(temp_infile,'.',.true.):)), " not currently accepted. ", &
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"please input a filename with extension from following list: cac."
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read(*,*) temp_infile
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end select
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end do
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end subroutine get_in_file
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subroutine write_out
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!This subroutine loops over alll of the outfile types defined and calls the correct writing subroutine
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11
src/main.f90
11
src/main.f90
@ -27,6 +27,17 @@ program main
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! Command line parsing
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arg_num = command_argument_count()
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!First check if we are writing out to lammpscac format by looping over all arguments
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do i = 1, arg_num
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call get_command_argument(i, argument)
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select case(argument(scan(argument,'.',.true.)+1:))
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case('cac')
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lmpcac = .true.
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case default
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continue
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end select
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end do
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!Determine if a mode is being used and what it is. The first argument has to be the mode
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!if a mode is being used
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call get_command_argument(1, argument)
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@ -91,20 +91,6 @@ module mode_create
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end do
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else
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if(lmpcac) then
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do inod = 1, 8
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do i = 1,3
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if(is_equal(cubic_cell(i, inod),0.0_dp)) then
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adjustVar(i,inod) = -0.5_dp
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else
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adjustVar(i, inod) = 0.5_dp
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end if
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end do
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end do
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else
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adjustVar(:,:)=0.0_dp
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end if
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call cell_init(lattice_parameter, esize, element_type, orient, cell_mat)
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!If the user doesn't pass any build instructions than we just put the cell mat into the element_array
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call alloc_ele_arrays(1,0)
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@ -333,6 +319,8 @@ module mode_create
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end if
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end do
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end do
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adjustVar(:,1:8) = matmul(orient,matmul(fcc_mat,adjustVar(:,1:8)))
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else
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adjustVar(:,:)=0.0_dp
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end if
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@ -465,7 +453,7 @@ module mode_create
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end do
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if(all(node_in_bd)) then
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lat_ele_num = lat_ele_num+1
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lat_ele_num = lat_ele_num+1
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do inod = 1, 8
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r_lat(:,inod,lat_ele_num) = temp_nodes(:,1,inod) + adjustVar(:,inod)
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end do
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@ -5,4 +5,6 @@ module parameters
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integer, parameter :: dp= selected_real_kind(15,307)
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real(kind=dp), parameter :: lim_zero = epsilon(1.0_dp), &
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lim_large = huge(1.0_dp)
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logical, save :: lmpcac
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end module parameters
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