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Corrected bug for CO2 in pseudopotentials

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This commit is contained in:
Anthony Scemama 2015-07-07 16:25:17 +02:00
parent 58ada7058f
commit 70423eb4f0
1 changed files with 97 additions and 78 deletions
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147
src/Integrals_Monoelec/pseudopot.f90
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@ -702,7 +702,7 @@ integer n_k(klocmax_max)
double precision a(3),g_a,b(3),g_b,c(3),d(3) double precision a(3),g_a,b(3),g_b,c(3),d(3)
integer n_a(3),n_b(3),ntotA,ntotB,ntot,m integer n_a(3),n_b(3),ntotA,ntotB,ntot,m
integer i,l,k,ktot,k1,k2,k3,k1p,k2p,k3p integer i,l,k,ktot,k1,k2,k3,k1p,k2p,k3p
double precision f,fourpi,ac,bc,freal,d2,dreal,theta_DC0,phi_DC0 double precision f,fourpi,ac,bc,freal,d2,dreal,theta_DC0,phi_DC0,coef
double precision,allocatable :: array_R_loc(:,:,:) double precision,allocatable :: array_R_loc(:,:,:)
double precision,allocatable :: array_coefs(:,:,:,:,:,:) double precision,allocatable :: array_coefs(:,:,:,:,:,:)
double precision int_prod_bessel_loc,binom_func,accu,prod,ylm,bigI,arg double precision int_prod_bessel_loc,binom_func,accu,prod,ylm,bigI,arg
@ -713,8 +713,8 @@ double precision int_prod_bessel_loc,binom_func,accu,prod,ylm,bigI,arg
bc=dsqrt((b(1)-c(1))**2+(b(2)-c(2))**2+(b(3)-c(3))**2) bc=dsqrt((b(1)-c(1))**2+(b(2)-c(2))**2+(b(3)-c(3))**2)
arg=g_a*ac**2+g_b*bc**2 arg=g_a*ac**2+g_b*bc**2
if(arg.gt.-dlog(10.d-20))then if(arg.gt.-dlog(10.d-20))then
Vloc=0.d0 Vloc=0.d0
return return
endif endif
ntotA=n_a(1)+n_a(2)+n_a(3) ntotA=n_a(1)+n_a(2)+n_a(3)
@ -722,89 +722,108 @@ double precision int_prod_bessel_loc,binom_func,accu,prod,ylm,bigI,arg
ntot=ntotA+ntotB ntot=ntotA+ntotB
if(ac.eq.0.d0.and.bc.eq.0.d0)then if(ac.eq.0.d0.and.bc.eq.0.d0)then
accu=0.d0 accu=0.d0
do k=1,klocmax do k=1,klocmax
accu=accu+v_k(k)*crochet(n_k(k)+2+ntot,g_a+g_b+dz_k(k)) accu=accu+v_k(k)*crochet(n_k(k)+2+ntot,g_a+g_b+dz_k(k))
enddo enddo
Vloc=accu*fourpi*bigI(0,0,0,0,n_a(1)+n_b(1),n_a(2)+n_b(2),n_a(3)+n_b(3)) Vloc=accu*fourpi*bigI(0,0,0,0,n_a(1)+n_b(1),n_a(2)+n_b(2),n_a(3)+n_b(3))
!bigI frequently is null !bigI frequently is null
return return
endif endif
freal=dexp(-g_a*ac**2-g_b*bc**2) freal=dexp(-g_a*ac**2-g_b*bc**2)
d2 = 0.d0 d2 = 0.d0
do i=1,3 do i=1,3
d(i)=g_a*(a(i)-c(i))+g_b*(b(i)-c(i)) d(i)=g_a*(a(i)-c(i))+g_b*(b(i)-c(i))
d2=d2+d(i)*d(i) d2=d2+d(i)*d(i)
enddo enddo
d2=dsqrt(d2) d2=dsqrt(d2)
dreal=2.d0*d2 dreal=2.d0*d2
theta_DC0=dacos(d(3)/d2) allocate (array_R_loc(-2:ntot_max+klocmax_max,klocmax_max,0:ntot_max))
phi_DC0=datan2(d(2)/d2,d(1)/d2) allocate (array_coefs(0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max))
if (isnan(theta_DC0).or.isnan(phi_DC0)) then
print *, 'NaN in /src/Integrals_Monoelec/pseudopot.f90 at line 449.'
print *, 'Try to break symmetry in your molecule (1.-16 is OK).'
stop 1
endif
allocate (array_R_loc(-2:ntot_max+klocmax_max,klocmax_max,0:ntot_max))
allocate (array_coefs(0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max))
do ktot=-2,ntotA+ntotB+klocmax do ktot=-2,ntotA+ntotB+klocmax
do l=0,ntot do l=0,ntot
do k=1,klocmax do k=1,klocmax
array_R_loc(ktot,k,l)=freal*int_prod_bessel_loc(ktot+2,g_a+g_b+dz_k(k),l,dreal) array_R_loc(ktot,k,l)=freal*int_prod_bessel_loc(ktot+2,g_a+g_b+dz_k(k),l,dreal)
enddo enddo
enddo enddo
enddo enddo
do k1=0,n_a(1) do k1=0,n_a(1)
do k2=0,n_a(2) do k2=0,n_a(2)
do k3=0,n_a(3) do k3=0,n_a(3)
do k1p=0,n_b(1) do k1p=0,n_b(1)
do k2p=0,n_b(2) do k2p=0,n_b(2)
do k3p=0,n_b(3) do k3p=0,n_b(3)
array_coefs(k1,k2,k3,k1p,k2p,k3p)=binom_func(n_a(1),k1)*binom_func(n_a(2),k2)*binom_func(n_a(3),k3) & array_coefs(k1,k2,k3,k1p,k2p,k3p)=binom_func(n_a(1),k1)*binom_func(n_a(2),k2)*binom_func(n_a(3),k3)&
*(c(1)-a(1))**(n_a(1)-k1)*(c(2)-a(2))**(n_a(2)-k2)*(c(3)-a(3))**(n_a(3)-k3) & *(c(1)-a(1))**(n_a(1)-k1)*(c(2)-a(2))**(n_a(2)-k2)*(c(3)-a(3))**(n_a(3)-k3)&
*binom_func(n_b(1),k1p)*binom_func(n_b(2),k2p)*binom_func(n_b(3),k3p) & *binom_func(n_b(1),k1p)*binom_func(n_b(2),k2p)*binom_func(n_b(3),k3p)&
*(c(1)-b(1))**(n_b(1)-k1p)*(c(2)-b(2))**(n_b(2)-k2p)*(c(3)-b(3))**(n_b(3)-k3p) *(c(1)-b(1))**(n_b(1)-k1p)*(c(2)-b(2))**(n_b(2)-k2p)*(c(3)-b(3))**(n_b(3)-k3p)
enddo enddo
enddo enddo
enddo enddo
enddo enddo
enddo enddo
enddo enddo
accu=0.d0 accu=0.d0
do k=1,klocmax if(d2 == 0.d0)then
do k1=0,n_a(1) l=0
do k2=0,n_a(2) m=0
do k3=0,n_a(3) coef=1.d0/dsqrt(4.d0*dacos(-1.d0))
do k1p=0,n_b(1) do k=1,klocmax
do k2p=0,n_b(2) do k1=0,n_a(1)
do k3p=0,n_b(3) do k2=0,n_a(2)
do k3=0,n_a(3)
do l=0,ntot do k1p=0,n_b(1)
do m=-l,l do k2p=0,n_b(2)
prod=ylm(l,m,theta_DC0,phi_DC0)*array_coefs(k1,k2,k3,k1p,k2p,k3p) & do k3p=0,n_b(3)
*bigI(l,m,0,0,k1+k1p,k2+k2p,k3+k3p) prod=coef*array_coefs(k1,k2,k3,k1p,k2p,k3p) &
ktot=k1+k2+k3+k1p+k2p+k3p+n_k(k) *bigI(l,m,0,0,k1+k1p,k2+k2p,k3+k3p)
accu=accu+prod*v_k(k)*array_R_loc(ktot,k,l) ktot=k1+k2+k3+k1p+k2p+k3p+n_k(k)
accu=accu+prod*v_k(k)*array_R_loc(ktot,k,l)
enddo
enddo
enddo
enddo
enddo
enddo
enddo enddo
enddo
enddo else
enddo theta_DC0=dacos(d(3)/d2)
enddo phi_DC0=datan2(d(2)/d2,d(1)/d2)
enddo
enddo do k=1,klocmax
enddo do k1=0,n_a(1)
enddo do k2=0,n_a(2)
do k3=0,n_a(3)
do k1p=0,n_b(1)
do k2p=0,n_b(2)
do k3p=0,n_b(3)
do l=0,ntot
do m=-l,l
coef=ylm(l,m,theta_DC0,phi_DC0)
prod=coef*array_coefs(k1,k2,k3,k1p,k2p,k3p) &
*bigI(l,m,0,0,k1+k1p,k2+k2p,k3+k3p)
ktot=k1+k2+k3+k1p+k2p+k3p+n_k(k)
accu=accu+prod*v_k(k)*array_R_loc(ktot,k,l)
enddo
enddo
enddo
enddo
enddo
enddo
enddo
enddo
enddo
endif
Vloc=f*accu Vloc=f*accu
deallocate (array_R_loc) deallocate (array_R_loc)