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Change type conversion from float/dfloat to real(,dp)
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Ziyang HU committed Dec 5, 2021
1 parent cfaebc4 commit 50131de
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Showing 10 changed files with 58 additions and 58 deletions.
4 changes: 2 additions & 2 deletions slateratom/lib/core_overlap.f90
Original file line number Diff line number Diff line change
Expand Up @@ -167,7 +167,7 @@ end subroutine nuclear
! oo=oo+1
! nlq=mm+ii
!
! normalization=float(2**(nlp+nlq+1))/&
! normalization=real(2**(nlp+nlq+1),dp)/&
! sqrt(v(alpha(ii,jj),2*nlp)*v(alpha(ii,kk),2*nlq))
!
! part1=exp_int(alpha2,nlp+nlq-1,r0)-exp_int(alpha2,nlp+nlq-1,0.0d0)
Expand Down Expand Up @@ -387,7 +387,7 @@ function w(x,i,j) ! W_{ij}(x)
integer, intent(in) :: i,j
real(dp) :: w

w=2.0d0*float((j-i-1))/x
w=2.0d0*real((j-i-1),dp)/x

return
end function w
Expand Down
6 changes: 3 additions & 3 deletions slateratom/lib/coulomb_hfex.f90
Original file line number Diff line number Diff line change
Expand Up @@ -85,7 +85,7 @@ subroutine coulomb(j,max_l,num_alpha,alpha,poly_order,u,s)
! do ii=0,max_l
! do jj=0,max_l
! j(ii,:,:,jj,:,:)=j(ii,:,:,jj,:,:)/&
! &((2.0d0*float(ii)+1.0d0)*(2.0d0*float(jj)+1.0d0))
! &((2.0d0*real(ii,dp)+1.0d0)*(2.0d0*real(jj,dp)+1.0d0))
! end do
! end do

Expand Down Expand Up @@ -222,7 +222,7 @@ subroutine hfex(k,max_l,num_alpha,alpha,poly_order,problemsize)
! do ii=0,max_l
! do jj=0,max_l
! k(ii,:,:,jj,:,:)=k(ii,:,:,jj,:,:)/&
! &((2.0d0*float(ii)+1.0d0)*(2.0d0*float(jj)+1.0d0))
! &((2.0d0*real(ii,dp)+1.0d0)*(2.0d0*real(jj,dp)+1.0d0))
! end do
! end do

Expand Down Expand Up @@ -304,7 +304,7 @@ function almn(lambda,mu,nu)
real(dp) :: almn

almn=a(lambda+mu-nu)*a(lambda-mu+nu)*a(mu-lambda+nu)/&
&(float(lambda+mu+nu+1)*a(lambda+mu+nu))
&(real(lambda+mu+nu+1,dp)*a(lambda+mu+nu))

end function almn

Expand Down
4 changes: 2 additions & 2 deletions slateratom/lib/coulomb_potential.f90
Original file line number Diff line number Diff line change
Expand Up @@ -71,9 +71,9 @@ subroutine cou_pot(p,max_l,num_alpha,poly_order,alpha,problemsize,&

! add normalization of basis functions
! watch out for 2**(nlp+nlq+1) needed because variable integration ranges
help1(:,ii,ll,oo)=help1(:,ii,ll,oo)*float(2**(nlp+nlq+1))/&
help1(:,ii,ll,oo)=help1(:,ii,ll,oo)*real(2**(nlp+nlq+1),dp)/&
&sqrt(v(alpha(ii,jj),2*nlp)*v(alpha(ii,mm),2*nlq))
help2(:,ii,ll,oo)=help2(:,ii,ll,oo)*float(2**(nlp+nlq+1))/&
help2(:,ii,ll,oo)=help2(:,ii,ll,oo)*real(2**(nlp+nlq+1),dp)/&
&sqrt(v(alpha(ii,jj),2*nlp)*v(alpha(ii,mm),2*nlq))

end do
Expand Down
54 changes: 27 additions & 27 deletions slateratom/lib/density.f90
Original file line number Diff line number Diff line change
Expand Up @@ -315,10 +315,10 @@ function basis_1st(alpha,poly_order,l,r)
if ((r==0.0d0).and.((poly_order+l-1)==0)) then
basis_1st=normalization*(-alpha*exp(-alpha*r))
else if ((r==0.0d0).and.((poly_order+l-2)==0)) then
basis_1st=normalization*(float(poly_order+l-1)*&
basis_1st=normalization*(real(poly_order+l-1,dp)*&
&exp(-alpha*r)-alpha*r**(poly_order+l-1)*exp(-alpha*r))
else
basis_1st=normalization*(float(poly_order+l-1)*r**(poly_order+l-2)*&
basis_1st=normalization*(real(poly_order+l-1,dp)*r**(poly_order+l-2)*&
&exp(-alpha*r)-alpha*r**(poly_order+l-1)*exp(-alpha*r))
end if

Expand All @@ -339,16 +339,16 @@ function basis_2nd(alpha,poly_order,l,r)

! catch 0^0
if ((r==0.0d0).and.((poly_order+l-3)==0)) then
basis_2nd=normalization*(float(poly_order+l-1)*float(poly_order+l-2)*&
basis_2nd=normalization*(real(poly_order+l-1,dp)*real(poly_order+l-2,dp)*&
&exp(-alpha*r))
else if ((r==0.0d0).and.((poly_order+l-2)==0)) then
basis_2nd=normalization*(-2.0d0*alpha*float(poly_order+l-1)*&
basis_2nd=normalization*(-2.0d0*alpha*real(poly_order+l-1,dp)*&
&exp(-alpha*r))
else if ((r==0.0d0).and.((poly_order+l-1)==0)) then
basis_2nd=normalization*(alpha**2*exp(-alpha*r))
else
basis_2nd=normalization*(float(poly_order+l-1)*float(poly_order+l-2)*&
&r**(poly_order+l-3)*exp(-alpha*r)-2.0d0*alpha*float(poly_order+l-1)*&
basis_2nd=normalization*(real(poly_order+l-1,dp)*real(poly_order+l-2,dp)*&
&r**(poly_order+l-3)*exp(-alpha*r)-2.0d0*alpha*real(poly_order+l-1,dp)*&
&r**(poly_order+l-2)*exp(-alpha*r)+alpha**2*r**(poly_order+l-1)*&
&exp(-alpha*r))
end if
Expand Down Expand Up @@ -419,10 +419,10 @@ function basis_times_basis_1st(alpha,poly1,beta,poly2,l,r)
&(-beta)*exp(ab*r)
else if ((r==0.0d0).and.((m+n-3)==0)) then
basis_times_basis_1st=normalization1*normalization2*&
&(float(n-1))*exp(ab*r)
&(real(n-1,dp))*exp(ab*r)
else
basis_times_basis_1st=normalization1*normalization2*&
&(float(n-1)*r**(m+n-3)-beta*r**(n+m-2))*exp(ab*r)
&(real(n-1,dp)*r**(m+n-3)-beta*r**(n+m-2))*exp(ab*r)
end if

if (abs(basis_times_basis_1st)<1.0d-20) basis_times_basis_1st=0.0d0
Expand Down Expand Up @@ -452,8 +452,8 @@ function basis_times_basis_2nd(alpha,poly1,beta,poly2,l,r)

! WARNING: without summing negative and positive contributions independently
! zora becomes completely unstable !
positive=float((n-1)*(n-2))*r**(m+n-4)+beta**2*r**(m+n-2)
negative=float(2*(n-1))*beta*r**(n+m-3)
positive=real((n-1)*(n-2),dp)*r**(m+n-4)+beta**2*r**(m+n-2)
negative=real(2*(n-1),dp)*beta*r**(n+m-3)

basis_times_basis_2nd=normalization1*normalization2*&
&(positive-negative)*exp(ab*r)
Expand Down Expand Up @@ -488,16 +488,16 @@ function basis_1st_times_basis_1st(alpha,poly1,beta,poly2,l,r)
if ((r==0.0d0).and.((m+n-2)==0)) then
positive=alpha*beta
else if ((r==0.0d0).and.((m+n-4)==0)) then
positive=float((m-1)*(n-1))
positive=real((m-1)*(n-1),dp)
else
positive=float((m-1)*(n-1))*r**(m+n-4)+&
positive=real((m-1)*(n-1),dp)*r**(m+n-4)+&
&alpha*beta*r**(m+n-2)
end if

if ((r==0.0d0).and.((m+n-3)==0)) then
negative=(alpha*float(n-1)+beta*float(m-1))
negative=(alpha*real(n-1,dp)+beta*real(m-1,dp))
else
negative=(alpha*float(n-1)+beta*float(m-1))*r**(m+n-3)
negative=(alpha*real(n-1,dp)+beta*real(m-1,dp))*r**(m+n-3)
end if

basis_1st_times_basis_1st=normalization1*normalization2*&
Expand Down Expand Up @@ -528,15 +528,15 @@ function basis_2nd_times_basis_2nd(alpha,poly1,beta,poly2,l,r)

! WARNING: without summing negative and positive contributions independently
! zora becomes completely unstable !
positive=float((m-1)*(m-2)*(n-1)*(n-2))*r**(n+m-6)+&
&r**(m+n-4)*(beta**2*float((m-1)*(m-2))+alpha**2*float((n-1)*(n-2))+&
&alpha*beta*float(4*(m-1)*(n-1)))+&
positive=real((m-1)*(m-2)*(n-1)*(n-2),dp)*r**(n+m-6)+&
&r**(m+n-4)*(beta**2*real((m-1)*(m-2),dp)+alpha**2*real((n-1)*(n-2),dp)+&
&alpha*beta*real(4*(m-1)*(n-1),dp))+&
&alpha**2*beta**2*r**(m+n-2)

negative=r**(m+n-5)*(beta*float(2*(n-1)*(m-1)*(m-2))+&
&alpha*float(2*(m-1)*(n-1)*(n-2)))+&
&r**(m+n-3)*(alpha*beta**2*float(2*(m-1))+&
&beta*alpha**2*float(2*(n-1)))
negative=r**(m+n-5)*(beta*real(2*(n-1)*(m-1)*(m-2),dp)+&
&alpha*real(2*(m-1)*(n-1)*(n-2),dp))+&
&r**(m+n-3)*(alpha*beta**2*real(2*(m-1),dp)+&
&beta*alpha**2*real(2*(n-1),dp))

basis_2nd_times_basis_2nd=normalization1*normalization2*&
&(positive-negative)*exp(ab*r)
Expand Down Expand Up @@ -596,7 +596,7 @@ function basis_times_basis_1st_times_r2(alpha,poly1,beta,poly2,l,r)
! WARNING: without summing negative and positive contributions independently
! zora becomes completely unstable !
basis_times_basis_1st_times_r2=normalization1*normalization2*&
&(float(n-1)*r**(m+n-1)-beta*r**(n+m))*exp(ab*r)
&(real(n-1,dp)*r**(m+n-1)-beta*r**(n+m))*exp(ab*r)

if (abs(basis_times_basis_1st_times_r2)<1.0d-20) &
&basis_times_basis_1st_times_r2=0.0d0
Expand Down Expand Up @@ -626,8 +626,8 @@ function basis_times_basis_2nd_times_r2(alpha,poly1,beta,poly2,l,r)

! WARNING: without summing negative and positive contributions independently
! zora becomes completely unstable !
positive=float((n-1)*(n-2))*r**(m+n-2)+beta**2*r**(m+n)
negative=float(2*(n-1))*beta*r**(n+m-1)
positive=real((n-1)*(n-2),dp)*r**(m+n-2)+beta**2*r**(m+n)
negative=real(2*(n-1),dp)*beta*r**(n+m-1)

basis_times_basis_2nd_times_r2=normalization1*normalization2*&
&(positive-negative)*exp(ab*r)
Expand Down Expand Up @@ -661,7 +661,7 @@ function basis_times_basis_1st_times_r(alpha,poly1,beta,poly2,l,r)
! WARNING: without summing negative and positive contributions independently
! zora becomes completely unstable !
basis_times_basis_1st_times_r=normalization1*normalization2*&
&(float(n-1)*r**(m+n-2)-beta*r**(n+m-1))*exp(ab*r)
&(real(n-1,dp)*r**(m+n-2)-beta*r**(n+m-1))*exp(ab*r)

if (abs(basis_times_basis_1st_times_r)<1.0d-20) &
&basis_times_basis_1st_times_r=0.0d0
Expand Down Expand Up @@ -689,9 +689,9 @@ function basis_1st_times_basis_1st_times_r2(alpha,poly1,beta,poly2,l,r)

! WARNING: without summing negative and positive contributions independently
! zora becomes completely unstable !
positive=float((m-1)*(n-1))*r**(m+n-2)+&
positive=real((m-1)*(n-1),dp)*r**(m+n-2)+&
&alpha*beta*r**(m+n)
negative=(alpha*float(n-1)+beta*float(m-1))*r**(m+n-1)
negative=(alpha*real(n-1,dp)+beta*real(m-1,dp))*r**(m+n-1)

basis_1st_times_basis_1st_times_r2=normalization1*normalization2*&
&(positive-negative)*exp(ab*r)
Expand Down
4 changes: 2 additions & 2 deletions slateratom/lib/dft.f90
Original file line number Diff line number Diff line change
Expand Up @@ -33,14 +33,14 @@ subroutine dft_start_pot(abcissa,num_mesh_points,nuc,vxc)
real(dp) :: b,t,x,rtx
integer :: ii

b= (0.69395656d0/float(nuc))**(1.0d0/3.0d0)
b= (0.69395656d0/real(nuc,dp))**(1.0d0/3.0d0)

do ii=1,num_mesh_points

x= abcissa(ii)/b
rtx= sqrt(x)

t= float(nuc)/(1.0d0+rtx*(0.02747d0-x*(0.1486d0-0.007298d0*x))&
t= real(nuc,dp)/(1.0d0+rtx*(0.02747d0-x*(0.1486d0-0.007298d0*x))&
&+x*(1.243d0+x*(0.2302d0+0.006944d0*x)));
if (t < 1.0d0) t= 1.0d0

Expand Down
4 changes: 2 additions & 2 deletions slateratom/lib/hamiltonian.f90
Original file line number Diff line number Diff line change
Expand Up @@ -65,8 +65,8 @@ subroutine build_fock(iter,t,u,nuc,vconf,j,k,p,max_l,num_alpha,poly_order,&

! build mixer input

pot_new(1,:,:,:)=-float(nuc)*u(:,:,:)+j_matrix(:,:,:)-k_matrix(1,:,:,:)
pot_new(2,:,:,:)=-float(nuc)*u(:,:,:)+j_matrix(:,:,:)-k_matrix(2,:,:,:)
pot_new(1,:,:,:)=-real(nuc,dp)*u(:,:,:)+j_matrix(:,:,:)-k_matrix(1,:,:,:)
pot_new(2,:,:,:)=-real(nuc,dp)*u(:,:,:)+j_matrix(:,:,:)-k_matrix(2,:,:,:)


! mixer
Expand Down
22 changes: 11 additions & 11 deletions slateratom/lib/integration.f90
Original file line number Diff line number Diff line change
Expand Up @@ -34,7 +34,7 @@ subroutine gauss_chebyshev_becke_mesh(N,nuc,w,r, dzdr, d2zdr2, dz)
allocate(x(N))
allocate(fak(N))
!
temp=pi/float(N+1)
temp=pi/real(N+1,dp)
dz = temp
!
do ii=1,N
Expand All @@ -52,7 +52,7 @@ subroutine gauss_chebyshev_becke_mesh(N,nuc,w,r, dzdr, d2zdr2, dz)
&/ (4.0_dp * bragg(nuc)**2 * (-1.0_dp + cosz) * sinz)

! r**2 times first derivative of x -> r mapping function
w(ii)=temp*(sin(float(ii)*temp))
w(ii)=temp*(sin(real(ii,dp)*temp))
! fak(ii)=2.0_dp*r(ii)**2*bragg(nuc)/(1.0_dp-x(ii))**2
fak(ii)=2.0_dp*bragg(nuc)/(1.0_dp-x(ii))**2

Expand All @@ -79,12 +79,12 @@ subroutine get_abcissas(N,nuc,r,step)

allocate(x(N))

step=pi/float(N+1)
step=pi/real(N+1,dp)

do ii=1,N

! NOTE prefactor
x(ii)=(-1.0_dp)*cos(step*float(ii)) ! gauss-chebyshev abcissas
x(ii)=(-1.0_dp)*cos(step*real(ii,dp)) ! gauss-chebyshev abcissas
r(ii)=(1.0_dp+x(ii))/(1.0_dp-x(ii))*bragg(nuc)

end do
Expand All @@ -103,12 +103,12 @@ subroutine get_abcissas_z_1st(N,nuc,dr,step)
integer, intent(out) :: step ! generator step size
integer :: ii

step=pi/float(N+1)
step=pi/real(N+1,dp)

do ii=1,N

dr(ii)=2.0d0*bragg(nuc)*pi*sin(step*float(ii))/&
&(1.0d0+2.0d0*cos(step*float(ii))+cos(step*float(ii))**2)
dr(ii)=2.0d0*bragg(nuc)*pi*sin(step*real(ii,dp))/&
&(1.0d0+2.0d0*cos(step*real(ii,dp))+cos(step*real(ii,dp))**2)

end do

Expand All @@ -124,12 +124,12 @@ subroutine get_abcissas_z_2nd(N,nuc,ddr,step)
integer, intent(out) :: step ! generator step size
integer :: ii

step=pi/float(N+1)
step=pi/real(N+1,dp)

do ii=1,N

ddr(ii)=(-2.0d0*bragg(nuc)*pi**2)*(cos(step*float(ii))-2.0d0)/&
&(1.0d0+2.0d0*cos(step*float(ii))+cos(step*float(ii))**2)
ddr(ii)=(-2.0d0*bragg(nuc)*pi**2)*(cos(step*real(ii,dp))-2.0d0)/&
&(1.0d0+2.0d0*cos(step*real(ii,dp))+cos(step*real(ii,dp))**2)

end do

Expand Down Expand Up @@ -240,7 +240,7 @@ function exp_int(alpha,power,r)
exp_int=1.0d0/alpha*exp(alpha*r)

do ii=1,power
exp_int=1.0d0/alpha*r**ii*exp(alpha*r)-float(ii)/alpha*exp_int
exp_int=1.0d0/alpha*r**ii*exp(alpha*r)-real(ii,dp)/alpha*exp_int
end do

end function exp_int
Expand Down
4 changes: 2 additions & 2 deletions slateratom/lib/output.f90
Original file line number Diff line number Diff line change
Expand Up @@ -276,13 +276,13 @@ subroutine write_potentials_file_standard(num_mesh_points,abcissa,weight,&

do ii=1,num_mesh_points
write(95,'(6ES21.12E3)') abcissa(ii), weight(ii), &
&float(-nuc) / abcissa(ii), cpot(ii), vxc(ii,1), vxc(ii,2)
&real(-nuc,dp) / abcissa(ii), cpot(ii), vxc(ii,1), vxc(ii,2)
end do
close(95)

do ii=1,num_mesh_points
ecou=ecou+weight(ii)*rhotot(ii)*cpot(ii)*abcissa(ii)**2
enuc=enuc-weight(ii)*rhotot(ii)*float(nuc)*abcissa(ii)
enuc=enuc-weight(ii)*rhotot(ii)*real(nuc,dp)*abcissa(ii)
vxcint(1)=vxcint(1)+weight(ii)*rho(ii,1)*vxc(ii,1)*abcissa(ii)**2
vxcint(2)=vxcint(2)+weight(ii)*rho(ii,2)*vxc(ii,2)*abcissa(ii)**2
end do
Expand Down
2 changes: 1 addition & 1 deletion slateratom/lib/total_energy.f90
Original file line number Diff line number Diff line change
Expand Up @@ -229,7 +229,7 @@ subroutine core_hamiltonian_energies(t,u,vconf,p_total,max_l,num_alpha,&
do mm=1,poly_order(ii)
tt=tt+1
kinetic=kinetic+t(ii,ss,tt)*p_total(ii,ss,tt)
nuclear=nuclear-float(nuc)*u(ii,ss,tt)*p_total(ii,ss,tt)
nuclear=nuclear-real(nuc,dp)*u(ii,ss,tt)*p_total(ii,ss,tt)
confinement=confinement+vconf(ii,ss,tt)*p_total(ii,ss,tt)
end do
end do
Expand Down
12 changes: 6 additions & 6 deletions slateratom/lib/zora_routines.f90
Original file line number Diff line number Diff line change
Expand Up @@ -62,13 +62,13 @@ subroutine zora_t_correction(mode,t,max_l,num_alpha,alpha,poly_order,&
&kappa(1,:),alpha(ii,jj),ll,alpha(ii,kk),&
&mm,ii)+kinetic_part_2(num_mesh_points,weight,abcissa,&
&kappa(1,:),alpha(ii,jj),ll,alpha(ii,kk),&
&mm,ii)*dfloat(ii*(ii+1))
&mm,ii)*real(ii*(ii+1),dp)

t(2,ii,nn,oo)=kinetic_part_1(num_mesh_points,weight,abcissa,&
&kappa(2,:),alpha(ii,jj),ll,alpha(ii,kk),&
&mm,ii)+kinetic_part_2(num_mesh_points,weight,abcissa,&
&kappa(2,:),alpha(ii,jj),ll,alpha(ii,kk),&
&mm,ii)*dfloat(ii*(ii+1))
&mm,ii)*real(ii*(ii+1),dp)

end if

Expand All @@ -82,13 +82,13 @@ subroutine zora_t_correction(mode,t,max_l,num_alpha,alpha,poly_order,&
&kappa2(1,:),alpha(ii,jj),ll,alpha(ii,kk),&
&mm,ii)+kinetic_part_2(num_mesh_points,weight,abcissa,&
&kappa2(1,:),alpha(ii,jj),ll,alpha(ii,kk),&
&mm,ii)*dfloat(ii*(ii+1))
&mm,ii)*real(ii*(ii+1),dp)

t(2,ii,nn,oo)=kinetic_part_1(num_mesh_points,weight,abcissa,&
&kappa2(2,:),alpha(ii,jj),ll,alpha(ii,kk),&
&mm,ii)+kinetic_part_2(num_mesh_points,weight,abcissa,&
&kappa2(2,:),alpha(ii,jj),ll,alpha(ii,kk),&
&mm,ii)*dfloat(ii*(ii+1))
&mm,ii)*real(ii*(ii+1),dp)

end if

Expand Down Expand Up @@ -325,8 +325,8 @@ subroutine potential_to_mesh(num_mesh_points,abcissa,&

do ii=1,num_mesh_points

vtot(1,ii)=-float(nuc)/abcissa(ii)+cpot(ii)+vxc(ii,1)
vtot(2,ii)=-float(nuc)/abcissa(ii)+cpot(ii)+vxc(ii,2)
vtot(1,ii)=-real(nuc,dp)/abcissa(ii)+cpot(ii)+vxc(ii,1)
vtot(2,ii)=-real(nuc,dp)/abcissa(ii)+cpot(ii)+vxc(ii,2)

end do

Expand Down

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