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Print debug for n !!

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This commit is contained in:
Thomas Applencourt 2015-04-13 19:01:05 +02:00
parent 79ee1f5a08
commit 4a82305042
2 changed files with 25 additions and 1 deletions
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5
src/MonoInts/int.f90
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@ -1288,6 +1288,11 @@ implicit none
integer :: n,k
double precision prod
dblefact=1.d0
if (n.ge.3000) then
print*, n
endif
if(n.lt.0)return
if(mod(n,2).eq.1)then
prod=1.d0

21
src/MonoInts/pot_ao_ints.irp.f
View File

@ -145,10 +145,29 @@
C_center(1:3) = nucl_coord(k,1:3)
print*, j, "j /", ao_num
print*, l, "l /", ao_prim_num(j)
print*, i, "i /", ao_num
print*, m, "m /", ao_prim_num(i)
c = c - Z*NAI_pol_mult(A_center,B_center,power_A,power_B,alpha,beta,C_center,n_pt_in)
c = c + Vloc( klocmax ,v_k(k,:) ,n_k(k,:) ,dz_k(k,:), A_center,power_A,alpha,B_center,power_B,beta,C_center)
c = c + Vpseudo(lmax,kmax,v_kl(k,:,:),n_kl,dz_kl,A_center,power_A,alpha,B_center,power_B,beta,C_center)
print*, "lmax",lmax
print*, "kmax",kmax
print*, "v_kl",v_kl(k,:,:)
print*, "n_kl",n_kl(k,:,:)
print*, "dz_kl",dz_kl(k,:,:)
print*, "A_center", A_center
print*, "power_A",power_A
print*, "Alpha_B", alpha
print*, "B_center", B_center
print*, "power_B", power_B
print*, "beta", beta
print*, "C_center",C_center
c = c + Vpseudo(lmax,kmax,v_kl(k,:,:),n_kl(k,:,:),dz_kl(k,:,:),A_center,power_A,alpha,B_center,power_B,beta,C_center)
! c = c - Vps(A_center,power_A,alpha,B_center,power_B,beta,C_center,klocmax,v_k,n_k,dz_k,lmax,kmax,v_kl,n_kl,dz_kl)
enddo