Merge pull request #2 from MBI-Theory/transition_matrix_elements_v1

First version for calculating the transition matrix elements between …

Author: serguei-patchkovskii

.gitignore

@@ -17,11 +17,12 @@ examples/*.detail
 examples/*.detail_sum
 examples/*.table_sum
 examples/*.field
+examples/*.dipoles
 examples/*.dx
 examples/*.ckpt
 examples/last.gpl
 examples/*.trace
 #
 examples/wfn/*[0-9]
 examples/wfn/*.data
-
+examples/cache/*

bicg_tools.f90

@@ -34,7 +34,7 @@ module bicg_tools
   public bicg_failure_count
   public rcsid_bicg_tools
   !
-  character(len=clen) :: rcsid_bicg_tools = "$Id: bicg_tools.f90,v 1.11 2021/04/26 15:44:44 ps Exp ps $"
+  character(len=clen) :: rcsid_bicg_tools = "$Id: bicg_tools.f90,v 1.11 2021/04/26 15:44:44 ps Exp $"
   !
   logical, save      :: bicg_failtrace     = .true. ! Produce a verbose report when solution fails; 
                                                     ! May increase the runtime if vectors are traced

build_pes.f90

@@ -30,7 +30,7 @@ module build_pes
   public start
   public rcsid_build_pes
   !
-  character(len=clen), save :: rcsid_build_pes = "$Id: build_pes.f90,v 1.5 2021/04/26 15:44:44 ps Exp ps $"
+  character(len=clen), save :: rcsid_build_pes = "$Id: build_pes.f90,v 1.5 2021/04/26 15:44:44 ps Exp $"
   !
   integer, parameter       :: iu_temp               = 25           ! Some arbitrary I/O unit
   !

cap_tools.f90

@@ -31,7 +31,7 @@ module cap_tools
   public cap_evaluate_potential
   public rcsid_cap_tools
   !
-  character(len=clen) :: rcsid_cap_tools = "$Id: cap_tools.f90,v 1.6 2021/04/26 15:44:44 ps Exp ps $"
+  character(len=clen) :: rcsid_cap_tools = "$Id: cap_tools.f90,v 1.6 2021/04/26 15:44:44 ps Exp $"
   !
   !  We recognize
   !

checkpoint_tools.f90

@@ -61,7 +61,7 @@ module checkpoint_tools
   integer(ik), save         :: ckpt_max_checkpoints = 3_ik      ! Maximum number of checkpoints to keep.
   integer(ik), save         :: ckpt_interval        = 10000_ik  ! Number of timesteps between checkpoints.
   !
-  character(len=clen), save :: rcsid_checkpoint_tools = "$Id: checkpoint_tools.f90,v 1.17 2022/10/08 17:24:26 ps Exp ps $"
+  character(len=clen), save :: rcsid_checkpoint_tools = "$Id: checkpoint_tools.f90,v 1.17 2022/10/08 17:24:26 ps Exp $"
   !
   type ckpt_data
     private                                                         ! This data is not for exterrrnal consumption

composition_analysis.f90

@@ -37,7 +37,7 @@ module composition_analysis
   public ca_maxram
   public rcsid_composition_analysis
   !
-  character(len=clen) :: rcsid_composition_analysis = "$Id: composition_analysis.f90,v 1.19 2023/06/17 13:45:36 ps Exp ps $"
+  character(len=clen) :: rcsid_composition_analysis = "$Id: composition_analysis.f90,v 1.19 2023/06/17 13:45:36 ps Exp $"
   !
   real(rk), save :: ca_maxram           = 0._rk       ! Maximum amount of memory which can be used during the analysis step
                                                       ! This limit does NOT include the memory needed to compute atomic 

constants.f90

@@ -23,7 +23,7 @@ module constants
   implicit none
   public
   !
-  character(len=clen), save :: rcsid_constants = "$Id: constants.f90,v 1.7 2021/04/26 15:44:44 ps Exp ps $"
+  character(len=clen), save :: rcsid_constants = "$Id: constants.f90,v 1.7 2021/04/26 15:44:44 ps Exp $"
   !
   !  Mathematical constants
   !

cubic_spline.f90

@@ -50,7 +50,7 @@ module cubic_spline
                                        ! expected to be in the ascending order
   end type cs_data
   !
-  character(len=clen), save :: rcsid_cubic_spline    = "$Id: cubic_spline.f90,v 1.2 2021/04/26 15:44:44 ps Exp ps $"
+  character(len=clen), save :: rcsid_cubic_spline    = "$Id: cubic_spline.f90,v 1.2 2021/04/26 15:44:44 ps Exp $"
   logical, save             :: cs_use_default_solver = .false. ! Use the default solver, not the pivoted.
   !
   contains

doc/CHANGES.txt

@@ -1,9 +1,13 @@
-Last updated: 2023 August 11
+Last updated: 2023 December 23
 ------------
 
 Change log
 ----------
 
+2023 Dec 23
+
+ - Added calculation of dipole matrix elements (wt_tme=.true.)
+
 2023 Aug 11
 
  - Added support for vp_share='zzz Gaussian'.

doc/INPUT.txt

@@ -1,8 +1,8 @@
-Last updated: 2023 August 11
+Last updated: 2023 December 23
 ------------
 
   All input to scid-tdse is provided through the sph_tdse namelist, with one
-  exception. In order to sipport some MPI implementations, scid-tdse will
+  exception. In order to support some MPI implementations, scid-tdse will
   accept input redirection through a command-line argument, in the form:
 
     --scid-stdin input.inp
@@ -1197,3 +1197,15 @@ Input keywords
     Maximum number of passes used to find atomic eigenvectors using inverse
     iteration. Each pass involves five updates of the eigenvalue, each with
     three eigenvector updates.
+
+  WT_TME=.false. (wavefunction_tools.f90)
+    If true, calculates the transition matrix elements between bound states
+    of the Hamiltonian and save them in a file called "tme.dat".
+    It should be called with cap="none" and WT_ENABLE_MEMORY_CACHES(1) = .true.
+    This will
+    i) dramatically increase the memory requirements
+    ii) remove the CAP.
+    Therefore time propagation with these options is not recommended.
+
+ WT_TME_FILE="tme.dat" (wavefunction_tools.f90)
+    Name of the output file for wt_tme=.true.