more failsafe procedures

src/iochamp.f90

@@ -216,7 +216,7 @@ PROGRAM iochamp
           ia = 1
 
           open (unit=12,file=file_molecule, iostat=iostat, action='read' )
-          if (iostat .ne. 0) error stop "Problem in opening the molecule file"
+          if (iostat .ne. 0) call die(file_molecule, "Problem in opening the molecule file")          
           read(12,*) natoms
           print*, "natoms ", natoms
           if (.not. allocated(cent)) allocate(cent(3,natoms))
@@ -267,7 +267,7 @@ PROGRAM iochamp
           endif
         enddo
     endif
-  write(6,*) 'Coordinates from Molecule block: External file'
+  write(6,*) 'Coordinates from Molecule block: '
   do ia= 1, natoms
     write(6,'(A4,3F10.6)') symbol(ia), (cent(i,ia),i=1,3)
   enddo
@@ -373,14 +373,9 @@ PROGRAM iochamp
         write(6,*) '------------------------------------------------------'      
 
         write(6,*) 'Reading the determinants block from an external file '
-        ia = 1
-!        call io_status()
-        ! print*, "printing label ", bfdf%label , trim(bfdf%mark%pline%line)
-
-        ! print*, "pline obtained",  (fdf_bline(bfdf, pline))
 
         open (unit=11,file=file_determinants, iostat=iostat, action='read' )
-        if (iostat .ne. 0) error stop "Problem in opening the determinant file"        
+        if (iostat .ne. 0) call die(file_determinants, "Problem in opening the determinant file")
         read(11,*) temp1, temp2, nelectrons, temp3, nalpha
 
         read(11,*)  temp1, ndeterminants, nexcitation

src/keywords_m.F90

@@ -136,11 +136,14 @@ MODULE keywords
     public  :: opt_method
     public  :: multiple_adiag    
 
-!    public  :: nvalence
     public  :: excess_charge
     public  :: multiplicity    
 
-
+!   Gaussian ECP pseudopotential keywords
+    public  :: necp_term
+    public  :: necp_power
+    public  :: ecp_coef
+    public  :: ecp_exponent
 
     !    Following not yet added 
 !    rlobx(y) Lobachevsky parameters for Fock expansion
@@ -269,6 +272,7 @@ MODULE keywords
     integer, target                 ::  ndet
     integer, pointer                ::  ndeterminants => ndet
 
+
     integer                         ::  nbasis                                              
 
     integer, target                 ::  norb
@@ -332,8 +336,17 @@ MODULE keywords
 
     character(len=20)               :: opt_method
 
-!    integer                         :: nvalence
+
     integer                         :: multiplicity
     integer                         :: excess_charge    
 
+!   Gaussian ECP pseudopotential keywords
+    integer, allocatable            :: necp_term(:,:)
+    integer, allocatable            :: necp_power(:,:,:)
+    real(dp), allocatable           :: ecp_coef(:,:,:)
+    real(dp), allocatable           :: ecp_exponent(:,:,:)
+
+
+
+
 end module

src/test-champ.inp

@@ -9,7 +9,7 @@ basis               BFD-T-normf0
 
 load molecule       caffeine.xyz
 load basis          BFD-T-normf0.bas
-#load determinants   TZ_1M_500.det
+load determinants   TZ_1M_500.det
 
 
 %block molecule < caffeine.xyz
@@ -17,7 +17,7 @@ load basis          BFD-T-normf0.bas
 
 
 
-#%block pseudopotential
+#%block determinants
 
 
 #%end block

src/test-champ.out

@@ -1,9 +1,9 @@
 title     A Sample QMC input file parsed by libfdf interfaced to CHAMP                    
 pool     ./pool                                                                          
-molecule     caffeine.xyz                                                                    
+molecule     caffein.xyz                                                                     
 pseudopot     default.psp     # default value
 basis     BFD-T-normf0.bas                                                                
-determinants     default.det     # default value
+determinants     TZ_1M_500.det                                                                   
 orbitals     default.orb     # default value
 jastrow     default.jas     # default value
 jastrow_deriv     default.jasder     # default value
@@ -32,34 +32,3 @@ etrial         -408.1744362             eV
 # above item originally: etrial         -15.00000000     Ha        
 excess_charge         0     # default value
 multiplicity         1     # default value
-%block molecule
-%block molecule
- 24
- molecule 1,3,7-Trimethylpurine-2,6-dione
-   N      1.5808      0.7027     -0.2279
-   C      1.7062     -0.7374     -0.2126
-   N      0.5340     -1.5671     -0.3503
-   C      0.3231      1.3600      0.0274
-   C     -0.8123      0.4553      0.0817
-   C     -0.6967     -0.9322     -0.0662
-   N     -2.1886      0.6990      0.2783
-   C     -2.8512     -0.5205      0.2532
-   N     -1.9537     -1.5188      0.0426
-   C      0.6568     -3.0274     -0.1675
-   O      2.8136     -1.2558     -0.1693
-   O      0.2849      2.5744      0.1591
-   C     -2.8096      2.0031      0.5032
-   C      2.8301      1.5004     -0.1968
-   H     -3.9271     -0.6787      0.3762
-   H      1.4823     -3.4046     -0.7865
-   H     -0.2708     -3.5204     -0.4868
-   H      0.8567     -3.2990      0.8788
-   H     -2.4123      2.7478     -0.2017
-   H     -2.6042      2.3621      1.5221
-   H     -3.8973      1.9344      0.3695
-   H      3.5959      1.0333     -0.8314
-   H      3.2249      1.5791      0.8255
-   H      2.6431      2.5130     -0.5793
-%endblock molecule
-#:block? determinants              F
-#:defined? determinants              F