input files being modified

src/build.sh

@@ -0,0 +1,5 @@
+#!/bin/bash
+ifort -c periodic_table_m.f90
+ifort -c keywords_m.F90
+
+ifort iochamp.f90 keywords_m.o periodic_table_m.o /usr/local/lib/libfdf.a

src/global.fdf

@@ -0,0 +1,18 @@
+# global vmc/dmc settings
+
+&general unit Hartrees mass 0.5 nforce 1
+&general seed 1837465927472523
+&general ipr -1
+
+&dmc idmc 2
+&dmc nfprod 100
+&dmc ipq 1 itau_eff 1 iacc_rej 1 icross 1
+&dmc icuspg 0 idiv_v 0 icut_br 0 icut_e 0
+
+&vmc imetro 6
+&vmc deltar 5. deltat 1.
+&vmc delta 1. fbias 1.
+
+&pseudo nloc 4 nquad 6
+
+&jastrow ianalyt_lap 1 isc 2 nspin1 1 nspin2 1 ifock 0

src/iochamp.f90

@@ -6,12 +6,17 @@ PROGRAM iochamp
   USE prec
   USE parse
   use io_fdf
+
+! Note the following two modules are being used to store and process the parsed data  
+  use keywords
+  use periodic_table
+!  
   implicit none
 !--------------------------------------------------------------- Local Variables
   integer, parameter         :: maxa = 100
   logical                    :: doit, debug, check, val, logic(10)
   logical                    :: beginning, ending
-  character(len=72)          :: fname, axis, status, filename, title, fmt
+  character(len=72)          :: fname, axis, status, filename, fmt
   character(len=72)          :: molecule_name, key, comment
   character(2)               :: symbol(maxa)
   character(len=20)          :: chunks(10), subblock(10)
@@ -33,7 +38,7 @@ PROGRAM iochamp
   character(len=20)          :: int_format = '(A, T20, I8)'
 
 ! for determinants sections
-  integer                    :: nelectrons, nalpha, nbeta, ndeterminants, nexcitation, iostat
+  integer                    :: nelectrons, nexcitation, iostat
   integer, allocatable       :: det_alpha(:), det_beta(:)
   real(selected_real_kind(6,15)), allocatable :: det_coeff(:)
   character(len=20)          :: temp1, temp2, temp3, temp4, temp5
@@ -42,12 +47,34 @@ PROGRAM iochamp
 ! Initialize
   call fdf_init('test-champ.inp', 'test-champ.out')
 
-! Handle/Use fdf structure
-  if (fdf_defined('new-style')) write(6,*) 'New-style stuff'
-
 ! strings/characters
-  fname = fdf_string('title', 'Default title')
+  title = fdf_string('title', 'Default title')
-  write(6,'(A)') 'title of the calculation :: ', fname
+  write(6,'(A)') 'Title of the calculation :: ', title
+
+  path_pool = fdf_string('pool', './')
+  write(6,'(A)') 'pool directory location :: ', path_pool
+
+  file_pseudo = fdf_string('pseudopot', '')
+  write(6,'(A)') 'filename pseuodpotential :: ', file_pseudo
+
+  file_basis = fdf_string('basis', '')
+  write(6,'(A)') 'filename basis :: ', file_basis
+
+  file_determinants = fdf_string('determinants', '')
+  write(6,'(A)') 'filename determinants :: ', file_determinants
+
+  file_orbitals = fdf_string('orbitals', '')
+  write(6,'(A)') 'filename orbitals :: ', file_orbitals
+
+  file_jastrow = fdf_string('jastrow', '')
+  write(6,'(A)') 'filename jastrow :: ', file_jastrow
+
+  file_jastrow_deriv = fdf_string('jastrow_deriv', '')
+  write(6,'(A)') 'filename jastrow derivatives :: ', file_jastrow_deriv
+
+
+
+
 
 !Integer numbers (keyword, default_value). The variable is assigned default_value when keyword is not present
   nextorb = fdf_integer('nextorb', 0)
@@ -111,13 +138,13 @@ PROGRAM iochamp
   doit = fdf_boolean("optimize_wavefunction", .True.)
   write(6,*) ' optimize_wavefunction = ', doit
 
-  doit = fdf_boolean('optimize_ci', .True.)
+  doit = fdf_get('optimize_ci', .True.)
   write(6,*) ' optimize_ci = ', doit
 
-  doit = fdf_boolean('optimize_jastrow', .True.)
+  doit = fdf_get('optimize_jastrow', .True.)
   write(6,*) ' optimize_jastrow = ', doit
 
-  doit = fdf_boolean('optimize_orbitals', .True.)
+  doit = fdf_get('optimize_orbitals', .True.)
   write(6,*) ' optimize_orbitals = ', doit
 
 

src/keywords_m.F90

@@ -28,6 +28,15 @@ MODULE keywords
     implicit none
 
     public  ::  title
+    public  ::  path_pool
+    public  ::  file_input, file_output
+    public  ::  file_basis 
+    public  ::  file_pseudo
+    public  ::  file_orbitals
+    public  ::  file_determinants
+    public  ::  file_jastrow
+    public  ::  file_jastrow_deriv
+
     public  ::  irn,        rand_seed 
     public  ::  ijas,       form_jastrow                            ! form of Jastrow. (between 1 and 6, mostly we use 4)
     public  ::  isc,        form_jastrow_scaling                    !  isc      form of scaling function for ri,rj,rij in Jastrow (between 1 and 7, mostly use 2,4,6,7)
@@ -121,6 +130,14 @@ MODULE keywords
 !  declarations
 
     character(len=132)              ::  title
+    character(len=132)              ::  path_pool 
+    character(len=132)              ::  file_input, file_output
+    character(len=132)              ::  file_basis 
+    character(len=132)              ::  file_pseudo
+    character(len=132)              ::  file_orbitals
+    character(len=132)              ::  file_determinants
+    character(len=132)              ::  file_jastrow
+    character(len=132)              ::  file_jastrow_deriv
 
     integer, target                 ::  irn
     integer, pointer                ::  rand_seed => irn

src/test-champ.inp

@@ -1,5 +1,12 @@
 title "A Sample QMC input file parsed by libfdf interfaced to CHAMP"
 
+pool          ./pool
+pseudopot     BFD
+basis         BFD-T-normf0
+
+# %include global.fdf
+
+
 sr_tau 		  1.023
 sr_eps 		  0.001
 sr_adiag 	  0.05
@@ -9,8 +16,8 @@ a = 20
 b = 30
 
 
-optimize_wavefunction 		no		
+optimize_wavefunction 		1		
-optimize_ci 		 		      no
+optimize_ci 		 		      0
 optimize_jastrow		 	    yes
 optimize_orbitals			    false
 

src/test-champ.out

@@ -1,6 +1,11 @@
-#:block? new-style              F
-#:defined? new-style              F
 title     A Sample QMC input file parsed by libfdf interfaced to CHAMP                    
+pool     ./pool                                                                          
+pseudopot     BFD                                                                             
+basis     BFD-T-normf0                                                                    
+determinants          # default value
+orbitals          # default value
+jastrow          # default value
+jastrow_deriv          # default value
 nextorb            280
 nblk_max            200
 nopt_iter             20
@@ -17,7 +22,7 @@ Energy_Cutoff          36.74899422             Ry
 # above item originally: Energy_Cutoff          500.0000000     eV        
 phonon-energy         0.4264063563E-01         eV
 # above item originally: phonon-energy          344.0000000     cm**-1    
-optimize_wavefunction              F
+optimize_wavefunction              T
 optimize_ci              F
 optimize_jastrow              T
 optimize_orbitals              F