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Added some calc and metric changes

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This commit is contained in:
Alex Selimov 2020-11-02 19:50:03 -05:00
parent 153b95194f
commit 0620a07847
4 changed files with 13 additions and 11 deletions
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11
src/Makefile
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@ -1,14 +1,15 @@
FC=ifort
FC=gfortran
#Ifort flags
FFLAGS=-mcmodel=large -g -O0 -stand f08 -fpe0 -traceback -check bounds,uninit -warn all -implicitnone -no-wrap-margin -heap-arrays
#FFLAGS=-mcmodel=large -g -O0 -stand f08 -fpe0 -traceback -check bounds,uninit -warn all -implicitnone -no-wrap-margin -heap-arrays
#FFLAGS=-mcmodel=large -Ofast -no-wrap-margin -heap-arrays
#gfortran flags
#FFLAGS=-mcmodel=large -O3 -g
FFLAGS=-mcmodel=large -O3 -g
#FFLAGS=-mcmodel=large -O0 -g -fbacktrace -fcheck=all
MODES=mode_create.o mode_merge.o mode_convert.o mode_metric.o
MODES=mode_create.o mode_merge.o mode_convert.o mode_metric.o mode_calc.o
OPTIONS=opt_disl.o opt_group.o opt_orient.o opt_delete.o opt_deform.o opt_redef_box.o opt_slip_plane.o
OBJECTS=main.o elements.o io.o subroutines.o functions.o atoms.o call_mode.o box.o neighbors.o $(MODES) $(OPTIONS) call_option.o sorts.o
@ -23,7 +24,7 @@ cacmb: $(OBJECTS)
.PHONY: clean
clean:
$(RM) cacmb *.o *.mod
$(RM) cacmb *.o *.mod *genmod*
testfuncs: testfuncs.o functions.o subroutines.o
$(FC) testfuncs.o functions.o subroutines.o box.o elements.o -o $@

2
src/io.f90
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@ -600,7 +600,7 @@ module io
stop 3
end if
select case(trim(adjustl(mode)))
case('--convert','--metric')
case('--calc', '--convert','--metric')
infilenum = infilenum+1
infiles(infilenum) = temp_infile
case default

2
src/main.f90
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@ -112,7 +112,7 @@ program main
!Check to make sure a file was passed to be written out and then write out
! Before building do a check on the file
if (trim(adjustl(mode)) /= "--metric") then
if ((trim(adjustl(mode)) /= "--metric").and.(trim(adjustl(mode)) /= "--calc"))then
if ((outfilenum == 0)) then
argument = 'none'
call get_out_file(argument)

9
src/mode_metric.f90
View File

@ -93,10 +93,10 @@ module mode_metric
call get_command_argument(2,metric_type,arglen)
if (arglen == 0) stop "Incomplete mode metric command, check documentation"
select case(trim(adjustl(metric_type)))
case("microrotation")
case("microrotation", "def_grad")
continue
case default
print *, "Mode metric does not accept metric ", metric_type, ". Please select from: microrotation"
print *, "Mode metric does not accept metric ", metric_type, ". Please select from: microrotation, def_grad"
stop 3
end select
@ -155,6 +155,7 @@ module mode_metric
do i = 1,3
do j = 1, 3
met(k, ip) = def_grad(i,j)
k = k + 1
end do
end do
case('microrotation')
@ -228,7 +229,7 @@ module mode_metric
if(atom_num > 0) then
do i = 1, atom_num
write(11,*) type_atom(i), r_atom(:,i), met(:,tag_atom(i))
write(11,*) 0, type_atom(i), r_atom(:,i), met(:,tag_atom(i))
end do
end if
@ -236,7 +237,7 @@ module mode_metric
do i = 1, ele_num
do inod = 1, ng_node(lat_ele(i))
do ibasis = 1, basisnum(lat_ele(i))
write(11,*) basis_type(ibasis,lat_ele(i)), r_node(:,ibasis,inod,i), &
write(11,*) 1, basis_type(ibasis,lat_ele(i)), r_node(:,ibasis,inod,i), &
met(:, atom_num+(tag_ele(i)-1)*max_ng_node*max_basisnum + (inod-1)*max_basisnum + ibasis)
end do
end do