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https://github.com/LCPQ/quantum_package
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Split pseudo in local/non-local
This commit is contained in:
parent
e9903c4bf2
commit
4d82bd5fe8
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@ -10,9 +10,6 @@ Documentation
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.. Do not edit this section. It was auto-generated from the
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.. NEEDED_MODULES file.
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`fcidump <http://github.com/LCPQ/quantum_package/tree/master/src/FCIdump/fcidump.irp.f#L1>`_
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Undocumented
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Needed Modules
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@ -9,6 +9,12 @@ Documentation
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.. NEEDED_MODULES file.
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`ao_nucl_elec_integral_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo_integrals/pot_ao_ints_pseudo.irp.f#L1>`_
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Undocumented
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`ao_nucl_elec_integral_pseudo_local <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo_integrals/pot_ao_ints_pseudo.irp.f#L10>`_
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Local component of the pseudopotential
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`ao_nucl_elec_integral_pseudo_non_local <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo_integrals/pot_ao_ints_pseudo.irp.f#L124>`_
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interaction nuclear electron
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@ -1003,11 +1003,11 @@ end
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double precision function crochet(n,g)
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implicit none
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integer n
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double precision g,pi,dble_fact,expo
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pi=dacos(-1.d0)
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double precision g,dble_fact,expo
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double precision, parameter :: sq_pi_ov_2=dsqrt(dacos(-1.d0)*0.5d0)
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expo=0.5d0*dfloat(n+1)
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crochet=dble_fact(n-1)/(2.d0*g)**expo
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if(mod(n,2).eq.0)crochet=crochet*dsqrt(pi/2.d0)
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if(mod(n,2).eq.0)crochet=crochet*sq_pi_ov_2
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end
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!!
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@ -2043,10 +2043,10 @@ double precision function int_prod_bessel_loc(l,gam,n,a)
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int=0
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! Int f_0
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coef_nk=1.d0/dble_fact(2*n+1)
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coef_nk=1.d0/dble_fact( n+n+1 )
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expo=0.5d0*dfloat(n+l+1)
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crochet=dble_fact(n+l-1)/(2.d0*gam)**expo
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if(mod(n+l,2).eq.0)crochet=crochet*dsqrt(pi/2.d0)
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if(mod(n+l,2).eq.0)crochet=crochet*dsqrt(0.5d0*pi)
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f_0 = coef_nk*a**n*crochet
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@ -1,8 +1,17 @@
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BEGIN_PROVIDER [ double precision, ao_nucl_elec_integral_pseudo, (ao_num_align,ao_num)]
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BEGIN_DOC
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! interaction nuclear electron
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END_DOC
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BEGIN_PROVIDER [ double precision, ao_nucl_elec_integral_pseudo, (ao_num_align,ao_num) ]
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implicit none
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! Nucleus-pseudopotential interaction
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END_DOC
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write(output_monoints,*) 'Providing the pseudopotential integrals '
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ao_nucl_elec_integral_pseudo = ao_nucl_elec_integral_pseudo_local + ao_nucl_elec_integral_pseudo_non_local
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, ao_nucl_elec_integral_pseudo_local, (ao_num_align,ao_num)]
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implicit none
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BEGIN_DOC
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! Local component of the pseudopotential
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END_DOC
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double precision :: alpha, beta, gama, delta
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integer :: num_A,num_B
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double precision :: A_center(3),B_center(3),C_center(3)
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@ -13,13 +22,8 @@
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double precision :: cpu_1, cpu_2, wall_1, wall_2, wall_0
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integer :: thread_num
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ao_nucl_elec_integral_pseudo = 0.d0
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!
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! | _ _ _. |
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! |_ (_) (_ (_| |
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!
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!! Parameters of the local part of pseudo:
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PROVIDE output_monoints
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ao_nucl_elec_integral_pseudo_local = 0.d0
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integer klocmax
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integer, allocatable :: n_k(:,:)
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@ -40,41 +44,6 @@
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allocate(n_k_dump(1:klocmax), v_k_dump(1:klocmax), dz_k_dump(1:klocmax))
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!
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! |\ | _ ._ | _ _ _. |
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! | \| (_) | | | (_) (_ (_| |
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!
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!! Parameters of non local part of pseudo:
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integer :: kmax,lmax
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integer, allocatable :: n_kl(:,:,:)
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double precision, allocatable :: v_kl(:,:,:), dz_kl(:,:,:)
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call ezfio_get_pseudo_integrals_lmaxpo(lmax)
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call ezfio_get_pseudo_integrals_kmax(kmax)
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!lmax plus one -> lmax
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lmax = lmax - 1
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allocate(n_kl(nucl_num,kmax,0:lmax), v_kl(nucl_num,kmax,0:lmax), dz_kl(nucl_num,kmax,0:lmax))
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call ezfio_get_pseudo_integrals_n_kl(n_kl)
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call ezfio_get_pseudo_integrals_v_kl(v_kl)
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call ezfio_get_pseudo_integrals_dz_kl(dz_kl)
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!! Dump array
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integer, allocatable :: n_kl_dump(:,:)
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double precision, allocatable :: v_kl_dump(:,:), dz_kl_dump(:,:)
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allocate(n_kl_dump(kmax,0:lmax), v_kl_dump(kmax,0:lmax), dz_kl_dump(kmax,0:lmax))
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! _
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! / _. | _ |
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! \_ (_| | (_ |_| |
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!
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write(output_monoints,*) 'Providing the nuclear electron pseudo integrals '
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call wall_time(wall_1)
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call cpu_time(cpu_1)
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@ -82,11 +51,11 @@
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B, &
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!$OMP num_A,num_B,Z,c,n_pt_in, &
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!$OMP v_k_dump,n_k_dump, dz_k_dump, n_kl_dump, v_kl_dump, dz_kl_dump, &
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!$OMP v_k_dump,n_k_dump, dz_k_dump, &
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!$OMP wall_0,wall_2,thread_num, output_monoints) &
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!$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp, &
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!$OMP ao_nucl_elec_integral_pseudo,nucl_num,nucl_charge, &
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!$OMP klocmax,lmax,kmax,v_k,n_k, dz_k, n_kl, v_kl, dz_kl, &
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!$OMP ao_nucl_elec_integral_pseudo_local,nucl_num,nucl_charge, &
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!$OMP klocmax,v_k,n_k, dz_k, &
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!$OMP wall_1)
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!$OMP DO SCHEDULE (guided)
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@ -124,15 +93,8 @@
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c = c + Vloc(klocmax, v_k_dump,n_k_dump, dz_k_dump, &
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A_center,power_A,alpha,B_center,power_B,beta,C_center)
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n_kl_dump = n_kl(k,1:kmax,0:lmax)
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v_kl_dump = v_kl(k,1:kmax,0:lmax)
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dz_kl_dump = dz_kl(k,1:kmax,0:lmax)
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c = c + Vpseudo(lmax,kmax,v_kl_dump,n_kl_dump,dz_kl_dump,A_center,power_A,alpha,B_center,power_B,beta,C_center)
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enddo
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ao_nucl_elec_integral_pseudo(i,j) = ao_nucl_elec_integral_pseudo(i,j) + &
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ao_nucl_elec_integral_pseudo_local(i,j) = ao_nucl_elec_integral_pseudo_local(i,j) + &
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ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i)*c
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enddo
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enddo
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@ -152,16 +114,134 @@
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!$OMP END PARALLEL
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! _
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! | \ _ _. | | _ _ _. _|_ _
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! |_/ (/_ (_| | | (_) (_ (_| |_ (/_
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!
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deallocate(n_k,v_k, dz_k)
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deallocate(n_k_dump,v_k_dump, dz_k_dump)
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, ao_nucl_elec_integral_pseudo_non_local, (ao_num_align,ao_num)]
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BEGIN_DOC
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! interaction nuclear electron
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END_DOC
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implicit none
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double precision :: alpha, beta, gama, delta
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integer :: num_A,num_B
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double precision :: A_center(3),B_center(3),C_center(3)
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integer :: power_A(3),power_B(3)
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integer :: i,j,k,l,n_pt_in,m
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double precision :: Vloc, Vpseudo
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double precision :: cpu_1, cpu_2, wall_1, wall_2, wall_0
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integer :: thread_num
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PROVIDE output_monoints
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ao_nucl_elec_integral_pseudo_non_local = 0.d0
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integer :: kmax,lmax
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integer, allocatable :: n_kl(:,:,:)
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double precision, allocatable :: v_kl(:,:,:), dz_kl(:,:,:)
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call ezfio_get_pseudo_integrals_lmaxpo(lmax)
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call ezfio_get_pseudo_integrals_kmax(kmax)
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!lmax plus one -> lmax
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lmax = lmax - 1
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allocate(n_kl(nucl_num,kmax,0:lmax), v_kl(nucl_num,kmax,0:lmax), dz_kl(nucl_num,kmax,0:lmax))
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call ezfio_get_pseudo_integrals_n_kl(n_kl)
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call ezfio_get_pseudo_integrals_v_kl(v_kl)
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call ezfio_get_pseudo_integrals_dz_kl(dz_kl)
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!! Dump array
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integer, allocatable :: n_kl_dump(:,:)
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double precision, allocatable :: v_kl_dump(:,:), dz_kl_dump(:,:)
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allocate(n_kl_dump(kmax,0:lmax), v_kl_dump(kmax,0:lmax), dz_kl_dump(kmax,0:lmax))
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! _
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! / _. | _ |
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! \_ (_| | (_ |_| |
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!
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call wall_time(wall_1)
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call cpu_time(cpu_1)
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B, &
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!$OMP num_A,num_B,Z,c,n_pt_in, &
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!$OMP n_kl_dump, v_kl_dump, dz_kl_dump, &
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!$OMP wall_0,wall_2,thread_num, output_monoints) &
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!$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp, &
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!$OMP ao_nucl_elec_integral_pseudo_non_local,nucl_num,nucl_charge, &
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!$OMP lmax,kmax,v_kl, dz_kl, n_kl, &
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!$OMP wall_1)
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!$OMP DO SCHEDULE (guided)
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do j = 1, ao_num
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num_A = ao_nucl(j)
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power_A(1:3)= ao_power(j,1:3)
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A_center(1:3) = nucl_coord(num_A,1:3)
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do i = 1, ao_num
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num_B = ao_nucl(i)
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power_B(1:3)= ao_power(i,1:3)
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B_center(1:3) = nucl_coord(num_B,1:3)
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do l=1,ao_prim_num(j)
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alpha = ao_expo_ordered_transp(l,j)
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do m=1,ao_prim_num(i)
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beta = ao_expo_ordered_transp(m,i)
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double precision :: c
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c = 0.d0
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do k = 1, nucl_num
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double precision :: Z
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Z = nucl_charge(k)
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C_center(1:3) = nucl_coord(k,1:3)
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n_kl_dump = n_kl(k,1:kmax,0:lmax)
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v_kl_dump = v_kl(k,1:kmax,0:lmax)
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dz_kl_dump = dz_kl(k,1:kmax,0:lmax)
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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)
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enddo
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ao_nucl_elec_integral_pseudo_non_local(i,j) = ao_nucl_elec_integral_pseudo_non_local(i,j) + &
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ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i)*c
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enddo
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enddo
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enddo
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call wall_time(wall_2)
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if (thread_num == 0) then
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if (wall_2 - wall_0 > 1.d0) then
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wall_0 = wall_2
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write(output_monoints,*) 100.*float(j)/float(ao_num), '% in ', &
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wall_2-wall_1, 's'
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endif
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endif
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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deallocate(n_kl,v_kl, dz_kl)
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deallocate(n_kl_dump,v_kl_dump, dz_kl_dump)
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END_PROVIDER
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@ -242,7 +242,7 @@ Documentation
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`align_double <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L48>`_
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Compute 1st dimension such that it is aligned for vectorization.
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`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L341>`_
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`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L380>`_
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Undocumented
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`binom <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L31>`_
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@ -257,10 +257,16 @@ Documentation
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`binom_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L32>`_
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Binomial coefficients
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`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L137>`_
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`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L138>`_
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Undocumented
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`dble_fact_odd <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L176>`_
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n!!
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`dble_logfact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L171>`_
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`dble_fact_peer <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L155>`_
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n!!
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`dble_logfact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L210>`_
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n!!
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`fact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L63>`_
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@ -269,29 +275,29 @@ Documentation
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`fact_inv <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L125>`_
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1/n!
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`inv_int <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L218>`_
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`inv_int <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L257>`_
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1/i
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`logfact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L93>`_
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n!
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`normalize <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L317>`_
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`normalize <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L356>`_
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Normalizes vector u
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u is expected to be aligned in memory.
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`nproc <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L244>`_
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`nproc <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L283>`_
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Number of current OpenMP threads
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`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L286>`_
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`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L325>`_
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Compute <u|u>
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`u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L260>`_
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`u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L299>`_
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Compute <u|v>
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`wall_time <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L229>`_
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`wall_time <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L268>`_
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The equivalent of cpu_time, but for the wall time.
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`write_git_log <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L204>`_
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`write_git_log <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L243>`_
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Write the last git commit in file iunit.
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|
|
@ -138,21 +138,21 @@ END_PROVIDER
|
|||
double precision function dble_fact(n)
|
||||
implicit none
|
||||
integer :: n
|
||||
double precision :: dble_fact_peer, dble_fact_odd
|
||||
double precision :: dble_fact_even, dble_fact_odd
|
||||
|
||||
dble_fact = 1.d0
|
||||
|
||||
if(n.lt.0) return
|
||||
|
||||
if(iand(n,1).eq.0)then
|
||||
dble_fact = dble_fact_peer(n)
|
||||
dble_fact = dble_fact_even(n)
|
||||
else
|
||||
dble_fact= dble_fact_odd(n)
|
||||
endif
|
||||
|
||||
end function
|
||||
|
||||
double precision function dble_fact_peer(n) result(fact2)
|
||||
double precision function dble_fact_even(n) result(fact2)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! n!!
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user