added test in dav_non_hermit dav

src/basis_correction/print_routine.irp.f

@@ -80,3 +80,64 @@ subroutine print_basis_correction
 end
 
 
+
+subroutine print_all_basis_correction
+ implicit none
+ integer :: istate
+ provide mu_average_prov
+ provide ecmd_lda_mu_of_r ecmd_pbe_ueg_mu_of_r 
+ provide ecmd_pbe_on_top_mu_of_r ecmd_pbe_on_top_su_mu_of_r
+
+ print*, ''
+ print*, ''
+ print*, '****************************************'
+ print*, '****************************************'
+ print*, 'Basis set correction for WFT using DFT Ecmd functionals'
+ print*, 'These functionals are accurate for short-range correlation'
+ print*, ''
+ print*, 'For more details look at Journal of Chemical Physics 149, 194301 1-15 (2018)        '
+ print*, '                         Journal of Physical Chemistry Letters 10, 2931-2937 (2019) '
+ print*, '                         ???REF SC?'
+ print*, '****************************************'
+ print*, '****************************************'
+ print*, 'mu_of_r_potential = ',mu_of_r_potential
+ print*, ''
+ print*,'Using a CAS-like two-body density to define mu(r)'
+ print*,'This assumes that the CAS is a qualitative representation of the wave function ' 
+ print*,'********************************************'
+ print*,'Functionals more suited for weak correlation'
+ print*,'********************************************'
+ print*,'+) LDA Ecmd functional     : purely based on the UEG (JCP,149,194301,1-15 (2018)) '
+ do istate = 1, N_states
+  write(*, '(A29,X,I3,X,A3,X,F16.10)') '  ECMD LDA           , state ',istate,' = ',ecmd_lda_mu_of_r(istate)
+ enddo
+ print*,'+) PBE-UEG Ecmd functional : PBE at mu=0, UEG ontop pair density at large mu (JPCL, 10, 2931-2937 (2019))'
+ do istate = 1, N_states
+  write(*, '(A29,X,I3,X,A3,X,F16.10)') '  ECMD PBE-UEG       , state ',istate,' = ',ecmd_pbe_ueg_mu_of_r(istate)
+ enddo
+ print*,''
+ print*,'********************************************'
+ print*,'********************************************'
+ print*,'+) PBE-on-top Ecmd functional : (??????? REF-SCF ??????????)' 
+ print*,'PBE at mu=0, extrapolated ontop pair density at large mu, usual spin-polarization'
+ do istate = 1, N_states
+  write(*, '(A29,X,I3,X,A3,X,F16.10)') '  ECMD PBE-OT        , state ',istate,' = ',ecmd_pbe_on_top_mu_of_r(istate)
+ enddo
+ print*,''
+ print*,'********************************************'
+ print*,'+) PBE-on-top no spin polarization Ecmd functional : (??????? REF-SCF ??????????)' 
+ print*,'PBE at mu=0, extrapolated ontop pair density at large mu, and ZERO SPIN POLARIZATION'
+ do istate = 1, N_states
+  write(*, '(A29,X,I3,X,A3,X,F16.10)') '  ECMD SU-PBE-OT     , state ',istate,' = ',ecmd_pbe_on_top_su_mu_of_r(istate)
+ enddo
+ print*,''
+
+  print*,''
+  print*,'**************'
+  do istate = 1, N_states
+    write(*, '(A29,X,I3,X,A3,X,F16.10)') '  Average mu(r)      , state ',istate,' = ',mu_average_prov(istate)
+  enddo
+
+end
+
+

src/dav_general_mat/dav_ext_rout_nonsym_B1space.irp.f

@@ -61,6 +61,16 @@ subroutine davidson_general_ext_rout_nonsym_b1space(u_in, H_jj, energies, sze, N
   include 'constants.include.F'
 
   N_st_diag = N_st_diag_in 
+!  print*,'trial vector'
+   do i = 1, sze
+    if(isnan(u_in(i,1)))then
+     print*,'pb in input vector of davidson_general_ext_rout_nonsym_b1space'
+     print*,i,u_in(i,1)
+     stop
+    else if (dabs(u_in(i,1)).lt.1.d-16)then
+     u_in(i,1) = 0.d0
+    endif
+   enddo
 
   !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, y, h, lambda
   if(N_st_diag*3 > sze) then
@@ -323,7 +333,7 @@ subroutine davidson_general_ext_rout_nonsym_b1space(u_in, H_jj, energies, sze, N
         endif
       enddo
       deallocate(overlap)
-      if( lambda_tmp .lt. 0.8d0) then
+      if( lambda_tmp .lt. 0.5d0) then
         print *, ' very small overlap..'
         print*, ' max overlap = ', lambda_tmp, i_omax
         stop
@@ -520,7 +530,7 @@ subroutine diag_nonsym_right(n, A, A_ldim, V, V_ldim, energy, E_ldim)
              , WORK, LWORK, IWORK, INFO )
 
   if(INFO .ne. 0) then
-    print*, 'dgeevx failed !!', INFO
+    print*, 'first dgeevx failed !!', INFO
     stop
   endif
 
@@ -534,7 +544,7 @@ subroutine diag_nonsym_right(n, A, A_ldim, V, V_ldim, energy, E_ldim)
              , ILO, IHI, SCALE_array, ABNRM, RCONDE, RCONDV &
              , WORK, LWORK, IWORK, INFO )
   if(INFO .ne. 0) then
-    print*, 'dgeevx failed !!', INFO
+    print*, 'second dgeevx failed !!', INFO
     stop
   endif
 

src/davidson/EZFIO.cfg

@@ -68,5 +68,5 @@ interface: ezfio,provider,ocaml
 type: Threshold
 doc: Thresholds of non-symetric Davidson's algorithm 
 interface: ezfio,provider,ocaml
-default: 1.e-6
+default: 1.e-12