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Code Issues Releases Wiki Activity

Accelerated pseudopotentials

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This commit is contained in:
Anthony Scemama 2015-10-16 14:33:57 +02:00
parent 57b9f1d0c2
commit 1363b436e3
9 changed files with 60 additions and 46 deletions
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1
ocaml/Qputils.ml
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@ -12,7 +12,6 @@ let rec transpose = function
;;
*)
let input_to_sexp s =
let result =
String.split_lines s

4
plugins/Full_CI/README.rst
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@ -23,6 +23,10 @@ Documentation
.. by the `update_README.py` script.
`e_curve <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/e_curve.irp.f#L1>`_
Undocumented
`full_ci <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/full_ci_no_skip.irp.f#L1>`_
Undocumented

2
plugins/Full_CI/target_pt2.irp.f
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@ -27,6 +27,8 @@ program var_pt2_ratio_run
call diagonalize_CI
ratio = (CI_energy(1) - HF_energy) / (CI_energy(1)+pt2(1) - HF_energy)
if (N_det > 20000) then
N_det = 20000
TOUCH N_det
exit
endif
enddo

4
plugins/Hartree_Fock/README.rst
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@ -161,6 +161,10 @@ Documentation
optional: mo_basis.mo_coef
`simple_scf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/simple_SCF.irp.f#L1>`_
Undocumented
`thresh_scf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L46>`_
Threshold on the convergence of the Hartree Fock energy

3
plugins/Hartree_Fock/huckel.irp.f
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@ -27,11 +27,8 @@ subroutine huckel_guess
Fock_matrix_ao(j,j) = Fock_matrix_alpha_ao(j,j)
enddo
TOUCH Fock_matrix_ao
print *, "Huckel matrix computed"
mo_coef = eigenvectors_fock_matrix_mo
SOFT_TOUCH mo_coef
print *, "Saving MOs"
call save_mos
print *, "Saving MOs saved"
end

5
src/Integrals_Monoelec/README.rst
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@ -93,6 +93,11 @@ Documentation
: sum of the kinetic and nuclear electronic potential
`ao_mono_elec_integral_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/ao_mono_ints.irp.f#L2>`_
array of the mono electronic hamiltonian on the AOs basis
: sum of the kinetic and nuclear electronic potential
`ao_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L1>`_
interaction nuclear electron

83
src/Integrals_Monoelec/pseudopot.f90
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@ -1829,11 +1829,12 @@ end
double precision function binom_gen(alpha,n)
implicit none
integer :: n,k
double precision :: fact,alpha,prod
double precision :: fact,alpha,prod, factn_inv
prod=1.d0
factn_inv = 1.d0/fact(n)
do k=0,n-1
prod=prod*(alpha-k)
binom_gen = prod/(fact(n))
binom_gen = prod*factn_inv
enddo
end
@ -1881,6 +1882,7 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg)
double precision :: term_A, term_B, term_rap, expo
double precision :: s_q_0, s_q_k, s_0_0, a_over_b_square
double precision :: int_prod_bessel_loc
double precision :: inverses(0:300)
logical done
@ -1927,18 +1929,32 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg)
! Initialise the first recurence terme for the q loop
s_q_0 = s_0_0
! Loop over q for the convergence of the sequence
do while (.not.done)
! Init
sum=0
s_q_k=s_q_0
sum=s_q_0
! Iteration of k
do k=0,q
if (q>300) then
stop 'pseudopot.f90 : q > 300'
endif
do k=0,q-1
s_q_k = ( dble(2*(q-k+m)+1)*dble(q-k)*inverses(k) ) * s_q_k
sum=sum+s_q_k
s_q_k = a_over_b_square * ( dble(2*(q-k+m)+1)/dble(2*(k+n)+3) ) * ( dble(q-k)/dble(k+1)) * s_q_k
enddo
inverses(q) = a_over_b_square/(dble(2*(q+n)+3) * dble(q+1))
! do k=0,q
! sum=sum+s_q_k
! s_q_k = a_over_b_square * ( dble(2*(q-k+m)+1)*dble(q-k)/(dble(2*(k+n)+3) * dble(k+1)) ) * s_q_k
! enddo
! Iteration of k
! do k=0,q
! sum=sum+s_q_k
! s_q_k = a_over_b_square * ( dble(2*(q-k+m)+1)*dble(q-k)/(dble(2*(k+n)+3) * dble(k+1)) ) * s_q_k
! enddo
int=int+sum
@ -2120,15 +2136,14 @@ parameter (ntot_max=14)
integer l,m
double precision a(3),g_a,c(3)
double precision prod,binom_func,accu,bigI,ylm,bessel_mod
double precision theta_AC0,phi_AC0,ac,factor,fourpi,arg,r,areal
double precision theta_AC0,phi_AC0,ac,ac2,factor,fourpi,arg,r,areal
integer ntotA,mu,k1,k2,k3,lambda
integer n_a(3)
double precision &
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)
double precision array_coefs_A(0:ntot_max,0:ntot_max,0:ntot_max), y
ac2=(a(1)-c(1))**2+(a(2)-c(2))**2+(a(3)-c(3))**2
ac=dsqrt((a(1)-c(1))**2+(a(2)-c(2))**2+(a(3)-c(3))**2)
arg=g_a*(ac**2+r**2)
arg=g_a*(ac2+r*r)
fourpi=4.d0*dacos(-1.d0)
factor=fourpi*dexp(-arg)
areal=2.d0*g_a*ac
@ -2154,39 +2169,27 @@ else
enddo
enddo
do lambda=0,l+ntotA
do mu=-lambda,lambda
do k1=0,n_a(1)
do k2=0,n_a(2)
do k3=0,n_a(3)
array_I_A(lambda,mu,k1,k2,k3)=bigI(lambda,mu,l,m,k1,k2,k3)
enddo
enddo
enddo
enddo
enddo
accu=0.d0
do lambda=0,l+ntotA
do mu=-lambda,lambda
y = ylm(lambda,mu,theta_AC0,phi_AC0)
if (y == 0.d0) then
cycle
endif
do k1=0,n_a(1)
do k2=0,n_a(2)
do k3=0,n_a(3)
prod=y*array_coefs_A(k1,k2,k3)*array_I_A(lambda,mu,k1,k2,k3)
if (prod == 0.d0) then
cycle
endif
if (areal*r < 100.d0) then ! overflow!
accu=accu+prod*bessel_mod(areal*r,lambda)
endif
do mu=-lambda,lambda
y = ylm(lambda,mu,theta_AC0,phi_AC0)
if (y == 0.d0) then
cycle
endif
do k1=0,n_a(1)
do k2=0,n_a(2)
do k3=0,n_a(3)
prod=y*array_coefs_A(k1,k2,k3)*bigI(lambda,mu,l,m,k1,k2,k3)
if (prod == 0.d0) then
cycle
endif
if (areal*r < 100.d0) then ! overflow!
accu=accu+prod*bessel_mod(areal*r,lambda)
endif
enddo
enddo
enddo
enddo
enddo
enddo
enddo
enddo
ylm_orb=factor*accu
return

2
src/Pseudo/EZFIO.cfg
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@ -51,7 +51,7 @@ size: (nuclei.nucl_num,pseudo.pseudo_kmax,0:pseudo.pseudo_lmax)
[do_pseudo]
type: logical
doc: Using pseudo potential integral of not
doc: Using pseudo potential integral or not
interface: ezfio,provider,ocaml
default: False

2
src/Pseudo/README.rst
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@ -29,7 +29,7 @@ Documentation
`do_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L248>`_
Using pseudo potential integral of not
Using pseudo potential integral or not
`pseudo_dz_k <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L204>`_