Update unit conversion factor

.gitignore

@@ -28,7 +28,8 @@ $RECYCLE.BIN/
 *.code-workspace
 .vs/
 .vscode/
-*.json
+.vscode/launch.json
+.vscode/tasks.json
 
 # Vim files
 *.swp
@@ -72,5 +73,3 @@ venv/
 Network Trash Folder
 Temporary Items
 .apdisk
-.vscode/launch.json
-.vscode/tasks.json

.vscode/launch.json

@@ -4,41 +4,54 @@
  // For more information, visit: https://go.microsoft.com/fwlink/?linkid=830387
  "version": "0.2.0",
  "configurations": [
- {
- "name": "Python: Current File",
- "type": "python",
- "request": "launch",
- "program": "${file}",
- "args": ["O2MLRfitfull_12.out", "-o", "O2MLRfitfull_13.inp"],
- "console": "integratedTerminal"
- },
- {
- "name": "(gdb) Debug",
- "type": "cppdbg",
- "request": "launch",
- "program": "${workspaceFolder}/duo.x",
- "args": [
- "<",
- //"debug.inp", 
- "O2_5states_QM.inp",
- //"O2XabMD.inp",
- //"H2XMD.inp",
- ">",
- "debug.out"
- ],
- "stopAtEntry": false,
- "cwd": "${workspaceFolder}",
- "environment": [],
- "externalConsole": false,
- "MIMode": "gdb",
- "setupCommands": [
- {
- "description": "Enable pretty-printing for gdb",
- "text": "-enable-pretty-printing",
- "ignoreFailures": true
- }
- ],
- "preLaunchTask": "build",
- }
+ {
+ "name": "(gdb) Fortran + Build",
+ "type": "cppdbg",
+ "request": "launch",
+ "program": "${workspaceFolder}/duo.x",
+ "args": [
+ "<",
+ "16O2_4states_MD.inp",
+ ">",
+ "16O2_4states_MD.out"
+ ], // Possible input args for a.out
+ "stopAtEntry": false,
+ "cwd": "${workspaceFolder}",
+ "environment": [],
+ "externalConsole": false,
+ "MIMode": "gdb",
+ "setupCommands": [
+ {
+ "description": "Enable pretty-printing for gdb",
+ "text": "-enable-pretty-printing",
+ "ignoreFailures": true
+ }
+ ],
+ "preLaunchTask": "build",
+ },
+ {
+ "name": "(gdb) Fortran",
+ "type": "cppdbg",
+ "request": "launch",
+ "program": "${workspaceFolder}/duo.x",
+ "args": [
+ "<",
+ "16O2_4states_MD.inp",
+ ">",
+ "16O2_4states_MD.out"
+ ], // Possible input args for a.out
+ "stopAtEntry": false,
+ "cwd": "${workspaceFolder}",
+ "environment": [],
+ "externalConsole": false,
+ "MIMode": "gdb",
+ "setupCommands": [
+ {
+ "description": "Enable pretty-printing for gdb",
+ "text": "-enable-pretty-printing",
+ "ignoreFailures": true
+ }
+ ]
+ }
  ]
-}
+ }

.vscode/tasks.json

@@ -6,13 +6,13 @@
  {
  "label": "clean",
  "type": "shell",
- "command": "rm *.o *.mod duo.x",
- "problemMatcher": "",
+ "command": "rm *.o *.mod duo.x"
  },
  {
  "label": "build",
  "type": "shell",
  "command": "make -f makefile_LINUXgfortran_debug",
+ "dependsOn": ["clean"],
  "group": {
  "kind": "build",
  "isDefault": true

MAKEFILES/makefile_LINUXgfortran

@@ -24,16 +24,18 @@ LIB = $(LAPACK)
 
 ###############################################################################
 
-OBJ = grids.o accuracy.o lapack.o timer.o input.o diatom.o refinement.o functions.o symmetry.o dipole.o quadrupole.o magnetic_dipole.o header_info.o atomic_and_nuclear_data.o Lobatto.o me_numer.o RWF.o
+OBJ = F1_hyperfine.o F1_intensity.o grids.o accuracy.o lapack.o timer.o input.o diatom.o refinement.o functions.o symmetry.o dipole.o quadrupole.o magnetic_dipole.o header_info.o atomic_and_nuclear_data.o Lobatto.o me_numer.o RWF.o
 
 diatom.o: symmetry.o functions.o input.o lapack.o Lobatto.o timer.o atomic_and_nuclear_data.o accuracy.o me_numer.o
 dipole.o: timer.o accuracy.o diatom.o symmetry.o
 quadrupole.o: timer.o accuracy.o diatom.o symmetry.o
 magnetic_dipole.o: timer.o accuracy.o diatom.o symmetry.o
-duo.o: header_info.o diatom.o accuracy.o refinement.o timer.o dipole.o
+duo.o: header_info.o diatom.o accuracy.o refinement.o timer.o dipole.o F1_hyperfine.o F1_intensity.o 
 functions.o: accuracy.o timer.o
 grids.o: accuracy.o Lobatto.o
 header_info.o: accuracy.o
+F1_hyperfine.o: accuracy.o diatom.o lapack.o symmetry.o
+F1_intensity.o: F1_hyperfine.o accuracy.o diatom.o
 me_numer.o : accuracy.o lapack.o timer.o
 lapack.o: accuracy.o timer.o
 Lobatto.o: accuracy.o timer.o
@@ -51,6 +53,9 @@ RWF.o: accuracy.o diatom.o timer.o symmetry.o lapack.o
 
 duo: $(OBJ) duo.o
  $(FOR) -o $(EXE) $(OBJ) $(FFLAGS) duo.o $(LIB)
+
+RWF.o: RWF.f90 accuracy.o diatom.o timer.o symmetry.o lapack.o
+ $(FOR) -c RWF.f90 $(FFLAGS)
 
 clean:
  rm -f $(OBJ) *.mod *__genmod.f90 duo.o duo_test_0* eigen_vectors.chk eigen_vib.chk Bob-Rot_centrifugal_functions.dat _Lp__functions.dat Spin-Orbit.dat Spin-spin_functions.dat Dipole_moment_functions.dat Potential_functions.dat Spin-rotation_functions.dat Spin-spin-o__non-diagonal__functions.dat

MAKEFILES/makefile_gfortran

@@ -75,6 +75,7 @@ OBJ = F1_hyperfine.o F1_intensity.o grids.o accuracy.o lapack.o timer.o input.o
 diatom.o: symmetry.o functions.o input.o lapack.o Lobatto.o timer.o atomic_and_nuclear_data.o accuracy.o me_numer.o
 dipole.o: timer.o accuracy.o diatom.o symmetry.o
 quadrupole.o: timer.o accuracy.o diatom.o symmetry.o
+magnetic_dipole.o: timer.o accuracy.o diatom.o symmetry.o
 duo.o: header_info.o diatom.o accuracy.o refinement.o timer.o dipole.o F1_hyperfine.o F1_intensity.o
 functions.o: accuracy.o timer.o
 grids.o: accuracy.o Lobatto.o

magnetic_dipole.f90

@@ -397,10 +397,11 @@ subroutine md_intensity(Jval,iverbose)
 
  ! conversion factor for Q[a.u] -> Q[S.I],
  ! h[erg.s] -> h[J.s] and nu[/cm] -> nu[/m]
- unitConv = 4.486551525d-40
+ !unitConv = 4.486551525d-40
+ unitConv = 8.6007262932d-41
 
  ! calculate the common factor for the Einstein coefficient
- A_coef_s_1 = unitConv*(16.0_rk * pi**5 * vacPerm)/(planck)
+ A_coef_s_1 = unitConv*(16.0_rk * pi**3 * vacPerm)/(3 * planck)
  !
  nJ = size(Jval)
  !

makefile_LINUXgfortran_debug

@@ -11,7 +11,6 @@ EXE = duo.x
 FOR = gfortran 
 
 #FFLAGS = -O3 -fopenmp
-#export OMP_NUM_THREADS=4
 # Debugging options
 FFLAGS = -O0 -g -Wall -Wextra -Wline-truncation -pedantic -fimplicit-none -fcheck=all -fbacktrace
 
@@ -22,22 +21,25 @@ LIB = $(LAPACK)
 
 ###############################################################################
 
-OBJ = grids.o accuracy.o lapack.o timer.o input.o diatom.o refinement.o functions.o symmetry.o dipole.o quadrupole.o magnetic_dipole.o header_info.o atomic_and_nuclear_data.o Lobatto.o me_numer.o RWF.o
+OBJ = F1_hyperfine.o F1_intensity.o grids.o accuracy.o lapack.o timer.o input.o diatom.o refinement.o functions.o symmetry.o dipole.o quadrupole.o magnetic_dipole.o header_info.o atomic_and_nuclear_data.o Lobatto.o me_numer.o RWF.o
 
 diatom.o: symmetry.o functions.o input.o lapack.o Lobatto.o timer.o atomic_and_nuclear_data.o accuracy.o me_numer.o
 dipole.o: timer.o accuracy.o diatom.o symmetry.o
 quadrupole.o: timer.o accuracy.o diatom.o symmetry.o
 magnetic_dipole.o: timer.o accuracy.o diatom.o symmetry.o
-duo.o: header_info.o diatom.o accuracy.o refinement.o timer.o dipole.o
+duo.o: header_info.o diatom.o accuracy.o refinement.o timer.o dipole.o F1_hyperfine.o F1_intensity.o 
 functions.o: accuracy.o timer.o
 grids.o: accuracy.o Lobatto.o
 header_info.o: accuracy.o
+F1_hyperfine.o: accuracy.o diatom.o lapack.o symmetry.o
+F1_intensity.o: F1_hyperfine.o accuracy.o diatom.o
 me_numer.o : accuracy.o lapack.o timer.o
 lapack.o: accuracy.o timer.o
 Lobatto.o: accuracy.o timer.o
 refinement.o: timer.o accuracy.o diatom.o
 symmetry.o: accuracy.o
 timer.o: accuracy.o
+RWF.o: accuracy.o diatom.o timer.o symmetry.o lapack.o
 
 # clear internal suffix rules
 .SUFFIXES:
@@ -48,6 +50,9 @@ timer.o: accuracy.o
 
 duo: $(OBJ) duo.o
  $(FOR) -o $(EXE) $(OBJ) $(FFLAGS) duo.o $(LIB)
+
+RWF.o: RWF.f90 accuracy.o diatom.o timer.o symmetry.o lapack.o
+ $(FOR) -c RWF.f90 $(FFLAGS)
 
 clean:
  rm -f $(OBJ) *.mod *__genmod.f90 duo.o duo_test_0* eigen_vectors.chk eigen_vib.chk Bob-Rot_centrifugal_functions.dat _Lp__functions.dat Spin-Orbit.dat Spin-spin_functions.dat Dipole_moment_functions.dat Potential_functions.dat Spin-rotation_functions.dat Spin-spin-o__non-diagonal__functions.dat

quadrupole.f90

@@ -300,7 +300,6 @@ subroutine qm_intensity(Jval, iVerbose)
  beta = planck * vellgt / (boltz * Intensity%temperature)
  inten_cm_mol = 8.0d-36*pi**3 / (3.0_rk * planck * vellgt)
  emcoef = planck*vellgt/(4.0_rk*pi)
- A_coef_s_1 = 64.0d-36 * pi**4 / (3.0_rk * planck)
 
  !
  ! vacuum permittivity (NIST 2018) - needs to be