version 6.0.8 errors detected by valgrind

Author: jlm785

Src/atom_all.f90

@@ -1,12 +1,15 @@
 !>  Calls the whole atomic pseudo-potential test plot chain
 !>
 !>  \author       Jose Luis Martins
-!>  \version      6.0.6
-!>  \date         21 October 2021
+!>  \version      6.0.8
+!>  \date         21 October 2021. 25 May 2022.
 !>  \copyright    GNU Public License v2
 
 program atom_all
 
+
+! Initializes lkb. 25 May 2022. JLM
+
   implicit none
 
   integer, parameter          :: REAL64 = selected_real_kind(12)
@@ -279,6 +282,8 @@ program atom_all
 
   call atom_psd_print_info(iowrite, ioae, fileae, nameat)
 
+  lkb = .TRUE.
+
   if(lint) then
 
     write(6,*)' Enter distance (in a.u.) at which the'
@@ -287,8 +292,6 @@ program atom_all
     write(6,*)
     write(6,*)
 
-    lkb = .TRUE.
-
   else
 
     call atom_p_tbl_psd_tm2(nameat, rc_tab, status)

Src/lib_atom/atom_atm_vpseudo.f90

@@ -3,7 +3,7 @@
 !>
 !>  \author       Sverre Froyen, Norm Troullier, Jose Luis Martins
 !>  \version      6.0.8
-!>  \date         22 June 2021, 18 May 2022.
+!>  \date         22 June 2021, 25 May 2022.
 !>  \copyright    GNU Public License v2
 
  subroutine atom_atm_vpseudo(ispp, icorr, ifcore,                        &
@@ -29,6 +29,7 @@ subroutine atom_atm_vpseudo(ispp, icorr, ifcore,                        &
 ! remove Coulomb and rsh, zsh, 6 August 2021. JLM
 ! vionic, cdd, 10 September 2021. JLM
 ! psdtitle, 18 May 2022. JLM
+! initialize np. 25 May 2022. JLM
 
 
   implicit none
@@ -106,6 +107,12 @@ subroutine atom_atm_vpseudo(ispp, icorr, ifcore,                        &
 
   allocate(np(0:mxdl,-1:1))
 
+  do j = -1,1
+  do i = 0,mxdl
+    np(i,j) = 0
+  enddo
+  enddo
+
   do i = 1,6
     iray(i) = '          '
   enddo

Src/lib_kb/atom_kb_sub.f90

@@ -2,7 +2,7 @@
 !>
 !>  \author       Norm Troullier, J.L.Martins
 !>  \version      6.0.8
-!>  \date         November 90, May 2012, July 2021, 19 May 2022.
+!>  \date         November 90, May 2012, July 2021, 25 May 2022.
 !>  \copyright    GNU Public License v2
 
 subroutine atom_kb_sub(llocal, nql, delql, nqbas, delqbas,               &
@@ -31,6 +31,7 @@ subroutine atom_kb_sub(llocal, nql, delql, nqbas, delqbas,               &
 ! ev for scattering basis functions. 19 October 2021. JLM
 ! printing. 21 October 2021. JLM
 ! psdtitle. 19 May 2022. JLM
+! dated. 25 May 2022. JLM
 
 
   implicit none
@@ -81,7 +82,7 @@ subroutine atom_kb_sub(llocal, nql, delql, nqbas, delqbas,               &
 
 ! general variables
 
-  character(len=10)                 ::  dated                            !  date of calculation
+  character(len=9)                  ::  dated                            !  date of calculation
   character(len=5)                  ::  version                          !  program version (should be the same as in atomic program)
 
   character(len=30)                 ::  filekb                           !  name of default tape for writing pseudopotential in KB format

Src/lib_kb/atom_kb_test_scf.f90

@@ -2,7 +2,7 @@
 !>
 !>  \author       Norm Troullier, Jose Luis Martins
 !>  \version      6.0.8
-!>  \date         22 June 2021, 13 August 2021. 19 May 2022.
+!>  \date         22 June 2021, 13 August 2021. 25 May 2022.
 !>  \copyright    GNU Public License v2
 
 subroutine atom_kb_test_scf(etotal,                                      &
@@ -16,6 +16,7 @@ subroutine atom_kb_test_scf(etotal,                                      &
 ! number of iterations. 21 October 2021. JLM
 ! vhxc_orb in dsolv1. 28 October 2021. JLM
 ! psdtitle, 19 May 2022. JLM
+! initialize itype. 25 May 2022. JLM
 
 
   implicit none
@@ -326,6 +327,7 @@ subroutine atom_kb_test_scf(etotal,                                      &
 
 !  Find the total energy.  jlm
 
+  itype = 4
   call atom_atm_etotal(itype, nameat, norb,                              &
       no, lo, iso, zo, etot, ev, ek, ep,                                 &
       iowrite, mxdorb)

Src/lib_num/ft_charge.f90

@@ -2,12 +2,15 @@
 !>  Four point formula.  4 pi r^2 in the input function
 !>
 !>  \author       Sverre Froyen, Norm Troullier, JL Martins
-!>  \version      6.013
-!>  \date         80s, April 2012
+!>  \version      6.0.8
+!>  \date         80s, April 2012. 25 May 2022.
 !>  \copyright    GNU Public License v2
 
 subroutine ft_charge(nr, nql, r, drdi, qp, fin, fout)
 
+
+! correct initialization of w and y. 25 May 2022. JLM
+
   implicit none
 
   integer, parameter          :: REAL64 = selected_real_kind(12)
@@ -17,7 +20,7 @@ subroutine ft_charge(nr, nql, r, drdi, qp, fin, fout)
   integer, intent(in)               ::  nr                               !<  number of points in the radial grid
   integer, intent(in)               ::  nql                              !<  number of points for the local Fourier grid
 
-  real(REAL64), intent(in)          ::  r(0:nr)                          !<  radial grid points   r(i) = a*(exp(b*i)-1), i=1,...,nr  
+  real(REAL64), intent(in)          ::  r(0:nr)                          !<  radial grid points   r(i) = a*(exp(b*i)-1), i=1,...,nr
   real(REAL64), intent(in)          ::  drdi(0:nr)                       !<  d r(i) / d i
   real(REAL64), intent(in)          ::  qp(0:nql)                        !<  fourier grid points
 
@@ -34,7 +37,7 @@ subroutine ft_charge(nr, nql, r, drdi, qp, fin, fout)
 ! parameters
 
   real(REAL64), parameter    ::  ZERO = 0.0_REAL64
-  
+
 ! counters
 
   integer     ::  j, k
@@ -46,6 +49,10 @@ subroutine ft_charge(nr, nql, r, drdi, qp, fin, fout)
     w(j) = drdi(j)*fin(j)/r(j)
   enddo
   w(0) = ZERO
+  do j = nr+1,nr+4
+    w(j) = ZERO
+    y(j) = ZERO
+  enddo
 
   do k = 1,nql
     fout(k) = ZERO

Src/lib_plot/atom_plot_kb_input.f90

@@ -3,7 +3,7 @@
 !>
 !>  \author       Peter Schuster, Manuel Maria Alemany, Jose Luis Martins
 !>  \version      6.0.8
-!>  \date         4 September 2021, 21 October 2021. 19 May 2022.
+!>  \date         4 September 2021, 21 October 2021. 25 May 2022.
 !>  \copyright    GNU Public License v2
 
 subroutine atom_plot_kb_input (iowrite, ioplot,                          &
@@ -19,6 +19,7 @@ subroutine atom_plot_kb_input (iowrite, ioplot,                          &
 ! kinetic, 9 October 2021. JLM
 ! printing. New interface. 21 October 2021. JLM
 ! deallocate, 19 May 2022. JLM
+! initialized px,py. 25 May 2022. JLM
 
 
   implicit none
@@ -82,13 +83,21 @@ subroutine atom_plot_kb_input (iowrite, ioplot,                          &
 
 ! constants
 
+  real(REAL64), parameter       ::  ZERO = 0.0_REAL64
   character(len=1), parameter   ::  IL(7) = (/'s','p','d','f','g','h','i'/)
 
 ! counters
 
-  integer     ::  i
+  integer     ::  i, j
 
 
+  do j = 1,nump
+  do i = 1,nmax
+    px(i,j) = ZERO
+    py(i,j) = ZERO
+  enddo
+  enddo
+
   allocate(absc(nmax),ord(nmax))
 
   iw = 0

Src/lib_psd/atom_psd_unscreen.f90

@@ -1,8 +1,8 @@
 !>  unscreens the pseudopotential
 !>
 !>  \author       Norm Troullier, Jose Luis Martins
-!>  \version      6.013
-!>  \date         1980s and 1990s, 30 June 2021
+!>  \version      6.0.8
+!>  \date         1980s and 1990s, 30 June 2021, 25 May 2022.
 !>  \copyright    GNU Public License v2
 
 
@@ -16,6 +16,7 @@ subroutine atom_psd_unscreen(ifcore, icorr, ispp, nr, r, drdi,           &
 ! pseudopotential generation subroutines were broken in several subroutines
 ! and converted to f90.
 ! Modified (cleaning) 8 July 2021. JLM
+! Initializes vpsd. 25 May 2022. JLM
 
 !mmga  modifications from early Sverre code by Manuel Maria Gonzalez Alemany
 !njtj  modifications from early Sverre code by Norm Troullier
@@ -100,9 +101,19 @@ subroutine atom_psd_unscreen(ifcore, icorr, ispp, nr, r, drdi,           &
 
 ! counters
 
-  integer     ::  i, j
+  integer     ::  i, j, l
 
 
+! initializes vpsd
+
+  do i =-1,1
+  do l = 0,lc
+  do j = 1,mxdnr
+    vpsd(j,l,i) = ZERO
+  enddo
+  enddo
+  enddo
+
 ! Reset the n quantum numbers to include all valence orbitals.
 ! Compute the ratio between the valence charge present and the
 ! valence charge of a neutral atom.

Src/plot_ln_show.f90

@@ -1,12 +1,15 @@
 !>  Swows the comparison of log derivatives of all-electron and pseudo potentials.
 !>
 !>  \author       Jose Luis Martins
-!>  \version      6.0.3
-!>  \date         September 2021
+!>  \version      6.0.8
+!>  \date         September 2021. 25 May 2022.
 !>  \copyright    GNU Public License v2
 
 program plot_ln_show
 
+
+! Initializes lkb. 25 May 2022. JLM
+
   implicit none
 
   integer, parameter          :: REAL64 = selected_real_kind(12)
@@ -49,6 +52,7 @@ program plot_ln_show
   integer     ::  l
 
 
+  lkb = .TRUE.
   lint = .TRUE.
 !  lint = .FALSE.