LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-06-21 20:52:18 +02:00
Code Issues Releases Wiki Activity

delete the **** parameters

Browse Source
This commit is contained in:
Thomas Applencourt 2015-04-28 17:08:59 +02:00
parent 185616f7e3
commit be4db7c56d
2 changed files with 54 additions and 26 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

78
src/MonoInts/int.f90
View File

@ -184,15 +184,10 @@ implicit none
! _|_ | | |_) |_| |_
! |
double precision, intent(in) :: a(3),g_a,b(3),g_b,c(3)
integer kmax_max,lmax_max,ntot_max,nkl_max
parameter (kmax_max=2,lmax_max=2,nkl_max=4)
parameter (ntot_max=10)
integer, intent(in) :: lmax,kmax,n_kl(kmax,0:lmax)
integer, intent(in) :: n_a(3),n_b(3)
double precision, intent(in) :: v_kl(kmax,0:lmax),dz_kl(kmax,0:lmax)
!
! | _ _ _. | _
! |_ (_) (_ (_| | (/_
@ -204,35 +199,36 @@ double precision :: areal,freal,breal,t1,t2,int_prod_bessel, int_prod_bessel_num
double precision :: arg
integer :: ntot,ntotA,m,mu,mup,k1,k2,k3,ntotB,k1p,k2p,k3p,lambda,lambdap,ktot
integer :: l,k
integer :: l,k, nkl_max
! _
! |_) o _ _. ._ ._ _.
! |_) | (_| (_| | | (_| \/
! _| /
double precision array_coefs_A(0:ntot_max,0:ntot_max,0:ntot_max)
double precision array_coefs_B(0:ntot_max,0:ntot_max,0:ntot_max)
double precision, allocatable :: array_coefs_A(:,:,:)
double precision, allocatable :: array_coefs_B(:,:,:)
double precision, allocatable :: array_R(:,:,:,:,:)
double precision, allocatable :: array_I_A(:,:,:,:,:)
double precision, allocatable :: array_I_B(:,:,:,:,:)
!=!=!=!=!=!=!=!=!=!
! A l l o c a t e !
!=!=!=!=!=!=!=!=!=!
allocate (array_R(0:ntot_max+nkl_max,kmax_max,0:lmax_max,0:lmax_max+ntot_max,0:lmax_max+ntot_max))
allocate (array_I_A(0:lmax_max+ntot_max,-(lmax_max+ntot_max):lmax_max+ntot_max,0:ntot_max,0:ntot_max,0:ntot_max))
allocate (array_I_B(0:lmax_max+ntot_max,-(lmax_max+ntot_max):lmax_max+ntot_max,0:ntot_max,0:ntot_max,0:ntot_max))
! _
! / _. | _ |
! \_ (_| | (_ |_| |
!
print*, "lmax",lmax
print*, "kmax",kmax
print*, "n_kl",n_kl
print*, "n_a",n_a
print*, "n_b",n_b
print*, "v_kl",v_kl
print*, "dz_kl",dz_kl
fourpi=4.d0*dacos(-1.d0)
ac=dsqrt((a(1)-c(1))**2+(a(2)-c(2))**2+(a(3)-c(3))**2)
bc=dsqrt((b(1)-c(1))**2+(b(2)-c(2))**2+(b(3)-c(3))**2)
@ -249,8 +245,21 @@ ntotA=n_a(1)+n_a(2)+n_a(3)
ntotB=n_b(1)+n_b(2)+n_b(3)
ntot=ntotA+ntotB
if(ntot.gt.ntot_max)stop 'increase ntot_max'
nkl_max=4
!=!=!=!=!=!=!=!=!=!
! A l l o c a t e !
!=!=!=!=!=!=!=!=!=!
allocate (array_coefs_A(0:ntot,0:ntot,0:ntot))
allocate (array_coefs_B(0:ntot,0:ntot,0:ntot))
allocate (array_R(0:ntot+nkl_max,kmax,0:lmax,0:lmax+ntot,0:lmax+ntot))
allocate (array_I_A(0:lmax+ntot,-(lmax+ntot):lmax+ntot,0:ntot,0:ntot,0:ntot))
allocate (array_I_B(0:lmax+ntot,-(lmax+ntot):lmax+ntot,0:ntot,0:ntot,0:ntot))
print*, ac,bc
if(ac.eq.0.d0.and.bc.eq.0.d0)then
@ -584,6 +593,7 @@ endif
! | | | | (_| | | _> (/_
!
deallocate (array_R, array_I_A, array_I_B)
deallocate (array_coefs_A, array_coefs_B)
return
end
@ -598,15 +608,33 @@ end
double precision function Vpseudo_num(npts,rmax,lmax,kmax,v_kl,n_kl,dz_kl,a,n_a,g_a,b,n_b,g_b,c)
implicit none
integer kmax_max,lmax_max
parameter (kmax_max=2,lmax_max=2)
integer lmax,kmax, n_kl(kmax_max,0:lmax_max),l,m,k,kk
double precision v_kl(kmax_max,0:lmax_max),dz_kl(kmax_max,0:lmax_max)
double precision a(3),g_a,b(3),g_b,c(3),ac(3),bc(3)
integer n_a(3),n_b(3),npts
double precision rmax,dr,sum,rC
! ___
! | ._ ._ _|_
! _|_ | | |_) |_| |_
! |
double precision, intent(in) :: a(3),g_a,b(3),g_b,c(3)
integer, intent(in) :: lmax,kmax,npts
integer, intent(in) :: n_a(3),n_b(3), n_kl(kmax,0:lmax)
double precision, intent(in) :: v_kl(kmax,0:lmax),dz_kl(kmax,0:lmax)
double precision, intent(in) :: rmax
!
! | _ _ _. | _
! |_ (_) (_ (_| | (/_
!
integer :: l,m,k,kk
double precision ac(3),bc(3)
double precision dr,sum,rC
double precision overlap_orb_ylm_brute
! _
! / _. | _ |
! \_ (_| | (_ |_| |
!
do l=1,3
ac(l)=a(l)-c(l)
bc(l)=b(l)-c(l)

2
src/MonoInts/pot_ao_ints.irp.f
View File

@ -201,7 +201,7 @@
n_kl_dump = n_kl(k,1:kmax,0:lmax)
v_kl_dump = v_kl(k,1:kmax,0:lmax)
dz_kl_dump = dz_kl(k,1:kmax,0:lmax)
c = c + Vpseudo(lmax,kmax,v_kl_dump,n_kl_dump,dz_kl_dump,A_center,power_A,alpha,B_center,power_B,beta,C_center)
enddo