updated tests

src/ao_one_e_ints/pseudopot.f90

@@ -238,9 +238,6 @@ ntotB=n_b(1)+n_b(2)+n_b(3)
 ntot=ntotA+ntotB
 
 nkl_max=4
-!=!=!=!=!=!=!=!=!=!
-! A l l o c a t e !
-!=!=!=!=!=!=!=!=!=!
 
 allocate (array_coefs_A(0:ntot,3))
 allocate (array_coefs_B(0:ntot,3))
@@ -254,16 +251,8 @@ allocate (array_I_B(-(lmax+ntot):lmax+ntot,0:lmax+ntot,0:ntot,0:ntot,0:ntot))
 if(ac.eq.0.d0.and.bc.eq.0.d0)then
 
 
- !=!=!=!=!=!
- ! I n i t !
- !=!=!=!=!=!
-
  accu=0.d0
 
- !=!=!=!=!=!=!=!
- ! c a l c u l !
- !=!=!=!=!=!=!=!
-
  do k=1,kmax
   do l=0,lmax
    ktot=ntot+n_kl(k,l)
@@ -278,18 +267,10 @@ if(ac.eq.0.d0.and.bc.eq.0.d0)then
   enddo
  enddo
 
- !=!=!=!=!
- ! E n d !
- !=!=!=!=!
-
  Vpseudo=accu*fourpi
 
 else if(ac.ne.0.d0.and.bc.ne.0.d0)then
 
- !=!=!=!=!=!
- ! I n i t !
- !=!=!=!=!=!
-
  f=fourpi*fourpi
 
  theta_AC0=dacos( (a(3)-c(3))/ac )
@@ -330,10 +311,6 @@ else if(ac.ne.0.d0.and.bc.ne.0.d0)then
    array_coefs_B(k3p,3) = binom_func(n_b(3),k3p)*(c(3)-b(3))**(n_b(3)-k3p)
  enddo
 
- !=!=!=!=!=!=!=!
- ! c a l c u l !
- !=!=!=!=!=!=!=!
-
  accu=0.d0
  do l=0,lmax
    do m=-l,l
@@ -408,18 +385,10 @@ else if(ac.ne.0.d0.and.bc.ne.0.d0)then
    enddo
  enddo
 
- !=!=!=!=!
- ! E n d !
- !=!=!=!=!
-
  Vpseudo=f*accu
 
 else if(ac.eq.0.d0.and.bc.ne.0.d0)then
 
- !=!=!=!=!=!
- ! I n i t !
- !=!=!=!=!=!
-
  f=fourpi**1.5d0
  theta_BC0=dacos( (b(3)-c(3))/bc )
  phi_BC0=datan2((b(2)-c(2))/bc,(b(1)-c(1))/bc)
@@ -448,10 +417,6 @@ else if(ac.eq.0.d0.and.bc.ne.0.d0)then
    array_coefs_B(k3p,3) = binom_func(n_b(3),k3p)*(c(3)-b(3))**(n_b(3)-k3p)
  enddo
 
- !=!=!=!=!=!=!=!
- ! c a l c u l !
- !=!=!=!=!=!=!=!
-
  accu=0.d0
  do l=0,lmax
    do m=-l,l
@@ -498,18 +463,10 @@ else if(ac.eq.0.d0.and.bc.ne.0.d0)then
    enddo
  enddo
 
- !=!=!=!=!
- ! E n d !
- !=!=!=!=!
-
  Vpseudo=f*accu
 
 else if(ac.ne.0.d0.and.bc.eq.0.d0)then
 
- !=!=!=!=!=!
- ! I n i t !
- !=!=!=!=!=!
-
  f=fourpi**1.5d0
  theta_AC0=dacos( (a(3)-c(3))/ac )
  phi_AC0=datan2((a(2)-c(2))/ac,(a(1)-c(1))/ac)
@@ -538,10 +495,6 @@ else if(ac.ne.0.d0.and.bc.eq.0.d0)then
    array_coefs_A(k3,3) = binom_func(n_a(3),k3)*(c(3)-a(3))**(n_a(3)-k3)
  enddo
 
- !=!=!=!=!=!=!=!
- ! c a l c u l !
- !=!=!=!=!=!=!=!
-
  accu=0.d0
  do l=0,lmax
   do m=-l,l
@@ -587,10 +540,6 @@ else if(ac.ne.0.d0.and.bc.eq.0.d0)then
   enddo
  enddo
 
- !=!=!=!=!
- ! E n d !
- !=!=!=!=!
-
  Vpseudo=f*accu
 endif
 
@@ -1885,7 +1834,7 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg)
     pi=dacos(-1.d0)
     a_over_b_square = (a/b)**2
 
-    ! Calcul first term of the sequence
+    ! First term of the sequence
 
     term_a =dble_fact(nlm-1) / (dble_fact(n_1)*dble_fact(m_1))
     expo=0.5d0*dfloat(nlm+1)
@@ -1894,7 +1843,7 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg)
     s_0_0=term_rap*a**(n)*b**(m)
     if(mod(nlm,2).eq.0)s_0_0=s_0_0*dsqrt(pi*.5d0)
 
-    ! Initialise the first recurence terme for the q loop
+    ! Initialize the first recurrence term for the q loop
     s_q_0 = s_0_0
 
 
@@ -1907,17 +1856,17 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg)
       sum=s_q_0
 
       if (q>300) then
-        stop 'pseudopot.f90 : q > 200'
+        stop 'pseudopot.f90 : q > 300'
       endif
 
       qk = dble(q)
       two_qkmp1 = 2.d0*(qk+mk)+1.d0
       do k=0,q-1
         s_q_k = two_qkmp1*qk*inverses(k)*s_q_k
-        if (s_q_k < 1.d-32) then
-          s_q_k = 0.d0
-          exit
-        endif
+!        if (s_q_k < 1.d-32) then
+!          s_q_k = 0.d0
+!          exit
+!        endif
         sum=sum+s_q_k
         two_qkmp1 = two_qkmp1-2.d0
         qk = qk-1.d0

src/hartree_fock/10.hf.bats

@@ -5,7 +5,7 @@ source $QP_ROOT/quantum_package.rc
 
 
 function run() {
-  thresh=1.e-6
+  thresh=1.e-5
   test_exe scf || skip
   qp set_file $1
   qp edit --check

src/scf_utils/roothaan_hall_scf.irp.f

@@ -200,7 +200,7 @@ END_DOC
   integer, allocatable :: iwork(:)
   integer :: lwork
 
-  if (dim_DIIS < 4) then
+  if (dim_DIIS < 1) then
     return
   endif