initial commit of EMTBBW program [legacy from CTEM book]

program works fine; needs HDF5 output routine

NamelistTemplates/EMTBBW.template

@@ -0,0 +1,24 @@
+ &TBBWlist 
+! do not change the first line in this file !
+!
+! Note: All parameter values are default values for the program
+!
+!--------------
+! the name of the crystal input file MUST be specified 
+ xtalname = 'undefined',
+! microscope accelerating voltage [kV]
+ voltage = 200.0,
+! Miller indices of reflection for two-beam case
+ g = 1 0 0,
+! incident beam direction indices
+ k = 0 0 1,
+! foil normal direction indices
+ f = 0 0 1,
+! maximum value of tangential k_t in units of g
+ ktmax = 1.0,
+! number of incident beam orientations [between -ktmax and ktmax]
+ numkt = 256,
+! name of output HDF5 file [relative to EMdatapathname]
+ outname = 'undefined'
+! this last line must be present!
+ /

Source/CTEMbook/CMakeLists.txt

@@ -37,6 +37,15 @@ if(EMsoftOO_ENABLE_HDF5_SUPPORT)
                       INCLUDE_DIRS ${EMsoftHDFLib_BINARY_DIR}
                       )
 
+  Add_EMsoftOO_Executable(TARGET EMTBBW
+                      SOURCES ${APP_DIR}/EMTBBW.f90 
+                      LINK_LIBRARIES ${EXE_LINK_LIBRARIES} 
+                      TEMPLATE ${TMPLT_DIR}/EMTBBW.template 
+                      SOLUTION_FOLDER EMsoftOOPublic/CTEMbook
+                      INSTALL_PROGRAM TRUE
+                      INCLUDE_DIRS ${EMsoftHDFLib_BINARY_DIR}
+                      )
+
   Add_EMsoftOO_Executable(TARGET EMTBBFDF
                       SOURCES ${APP_DIR}/EMTBBFDF.f90 
                       LINK_LIBRARIES ${EXE_LINK_LIBRARIES} 

Source/CTEMbook/EMTBBW.f90

@@ -0,0 +1,69 @@
+! ###################################################################
+! Copyright (c) 2016-2024, Marc De Graef Research Group/Carnegie Mellon University
+! All rights reserved.
+!
+! Redistribution and use in source and binary forms, with or without modification, are 
+! permitted provided that the following conditions are met:
+!
+!     - Redistributions of source code must retain the above copyright notice, this list 
+!        of conditions and the following disclaimer.
+!     - Redistributions in binary form must reproduce the above copyright notice, this 
+!        list of conditions and the following disclaimer in the documentation and/or 
+!        other materials provided with the distribution.
+!     - Neither the names of Marc De Graef, Carnegie Mellon University nor the names 
+!        of its contributors may be used to endorse or promote products derived from 
+!        this software without specific prior written permission.
+!
+! THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" 
+! AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE 
+! IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE 
+! ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE 
+! LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL 
+! DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR 
+! SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER 
+! CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, 
+! OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE 
+! USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+! ###################################################################
+
+program EMTBBW
+  !! author: MDG
+  !! version: 1.0 
+  !! date: 02/21/24
+  !!
+  !! Simple two-beam Bloch wave program [legacy from CTEM book]
+  !!
+  !! This is a legacy program to reproduce some of the figures in chapter 6 of the CTEM book
+  !! The original code has been updated using the modern object oriented fortran 2018 approach. 
+
+use mod_kinds
+use mod_global
+use mod_EMsoft
+use mod_BW
+use mod_HDFnames
+use stringconstants
+
+IMPLICIT NONE
+
+character(fnlen)    :: progname = 'EMTBBW.f90'
+character(fnlen)    :: progdesc = 'Simple two-beam Bloch wave program [legacy from CTEM book]'
+
+type(EMsoft_T)      :: EMsoft
+type(TBBW_T)        :: BW 
+type(HDFnames_T)    :: HDFnames
+
+! print the EMsoft header and handle any command line arguments  
+EMsoft = EMsoft_T( progname, progdesc, tpl = (/ 401 /) )
+
+! deal with the namelist stuff
+BW = TBBW_T(EMsoft%nmldeffile)
+
+HDFnames = HDFnames_T() 
+call HDFnames%set_ProgramData(SC_TBBW) 
+call HDFnames%set_NMLlist(SC_TBBWNameList) 
+call HDFnames%set_NMLfilename(SC_TBBWNML) 
+
+! perform the computations
+call BW%TBBW(EMsoft, progname, HDFnames)
+
+end program EMTBBW

Source/EMsoftOOLib/CMakeLists.txt

@@ -158,6 +158,7 @@ set(EMsoftOOLib_SRCS
   ${EMsoftOOLib_SOURCE_DIR}/program_mods/mod_SRCBED.f90 
   ${EMsoftOOLib_SOURCE_DIR}/program_mods/mod_STEMDCI.f90 
   ${EMsoftOOLib_SOURCE_DIR}/program_mods/mod_BWEW.f90 
+  ${EMsoftOOLib_SOURCE_DIR}/program_mods/mod_BW.f90 
   ${EMsoftOOLib_SOURCE_DIR}/program_mods/mod_BFDF.f90 
 
   ${EMsoftOOLib_Additional_SRCS}

Source/EMsoftOOLib/mod_TB.f90

@@ -165,9 +165,9 @@ recursive subroutine TBCalcInten(It,Is,sg,z,xig,xigp,xizero,betag)
 real(kind=sgl),INTENT(IN)       :: betag
  !! phase parameter
 real(kind=sgl),INTENT(OUT)      :: It
- !! real part of result
+ !! transmitted intensity
 real(kind=sgl),INTENT(OUT)      :: Is
- !! imaginary part of result
+ !! scattered intensity
 
 real(kind=sgl) :: q, r, sq, qgsi, e, sr, si, cp, ch, pr, pi, xigi, xigpi, sgs