mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-30 00:44:28 +02:00
Thomas Applencourt
commit
76823bf788
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@ -11,7 +11,7 @@
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#
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[COMMON]
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FC : gfortran -ffree-line-length-none -I .
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LAPACK_LIB : -lblas -llapack
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LAPACK_LIB : -llapack -lblas
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IRPF90 : irpf90
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IRPF90_FLAGS : --ninja --align=32
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@ -1,226 +1,3 @@
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BEGIN_PROVIDER [ double precision, aux_pseudo_integral, (aux_basis_num_sqrt,aux_basis_num_sqrt)]
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implicit none
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BEGIN_DOC
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! Pseudo-potential
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END_DOC
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if (do_pseudo) then
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! aux_pseudo_integral = aux_pseudo_integral_local + aux_pseudo_integral_non_local
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! aux_pseudo_integral = aux_pseudo_integral_local
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aux_pseudo_integral = aux_pseudo_integral_non_local
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else
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aux_pseudo_integral = 0.d0
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, aux_pseudo_integral_local, (aux_basis_num_sqrt,aux_basis_num_sqrt)]
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implicit none
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BEGIN_DOC
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! Local pseudo-potential
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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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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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aux_pseudo_integral_local = 0.d0
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!! Dump array
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integer, allocatable :: n_k_dump(:)
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double precision, allocatable :: v_k_dump(:), dz_k_dump(:)
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allocate(n_k_dump(1:pseudo_klocmax), v_k_dump(1:pseudo_klocmax), dz_k_dump(1:pseudo_klocmax))
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! _
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! / _. | _ |
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! \_ (_| | (_ |_| |
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!
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print*, '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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!$OMP PARALLEL &
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!$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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!$OMP v_k_dump,n_k_dump, dz_k_dump, &
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!$OMP wall_0,wall_2,thread_num) &
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!$OMP SHARED (aux_basis_num_sqrt,aux_basis_prim_num,aux_basis_expo_transp,aux_basis_power,aux_basis_nucl,nucl_coord,aux_basis_coef_transp, &
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!$OMP aux_pseudo_integral_local,nucl_num,nucl_charge, &
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!$OMP pseudo_klocmax,pseudo_lmax,pseudo_kmax,pseudo_v_k,pseudo_n_k, pseudo_dz_k, &
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!$OMP wall_1)
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!$OMP DO SCHEDULE (guided)
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do j = 1, aux_basis_num_sqrt
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num_A = aux_basis_nucl(j)
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power_A(1:3)= aux_basis_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, aux_basis_num_sqrt
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num_B = aux_basis_nucl(i)
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power_B(1:3)= aux_basis_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,aux_basis_prim_num(j)
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alpha = aux_basis_expo_transp(l,j)
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do m=1,aux_basis_prim_num(i)
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beta = aux_basis_expo_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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v_k_dump = pseudo_v_k(k,1:pseudo_klocmax)
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n_k_dump = pseudo_n_k(k,1:pseudo_klocmax)
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dz_k_dump = pseudo_dz_k(k,1:pseudo_klocmax)
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c = c + Vloc(pseudo_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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enddo
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aux_pseudo_integral_local(i,j) = aux_pseudo_integral_local(i,j) + &
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aux_basis_coef_transp(l,j)*aux_basis_coef_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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print*, 100.*float(j)/float(aux_basis_num_sqrt), '% 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_k_dump,v_k_dump, dz_k_dump)
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, aux_pseudo_integral_non_local, (aux_basis_num_sqrt,aux_basis_num_sqrt)]
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implicit none
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BEGIN_DOC
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! Local pseudo-potential
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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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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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aux_pseudo_integral_non_local = 0.d0
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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(pseudo_kmax,0:pseudo_lmax), v_kl_dump(pseudo_kmax,0:pseudo_lmax), dz_kl_dump(pseudo_kmax,0:pseudo_lmax))
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! _
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! / _. | _ |
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! \_ (_| | (_ |_| |
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!
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print*, '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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!$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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!$OMP wall_0,wall_2,thread_num) &
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!$OMP SHARED (aux_basis_num_sqrt,aux_basis_prim_num,aux_basis_expo_transp,aux_basis_power,aux_basis_nucl,nucl_coord,aux_basis_coef_transp, &
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!$OMP aux_pseudo_integral_non_local,nucl_num,nucl_charge, &
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!$OMP pseudo_klocmax,pseudo_lmax,pseudo_kmax,pseudo_n_kl, pseudo_v_kl, pseudo_dz_kl, &
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!$OMP wall_1)
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!$OMP DO SCHEDULE (guided)
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do j = 1, aux_basis_num_sqrt
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num_A = aux_basis_nucl(j)
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power_A(1:3)= aux_basis_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, aux_basis_num_sqrt
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num_B = aux_basis_nucl(i)
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power_B(1:3)= aux_basis_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,aux_basis_prim_num(j)
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alpha = aux_basis_expo_transp(l,j)
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do m=1,aux_basis_prim_num(i)
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beta = aux_basis_expo_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 = pseudo_n_kl(k,1:pseudo_kmax,0:pseudo_lmax)
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v_kl_dump = pseudo_v_kl(k,1:pseudo_kmax,0:pseudo_lmax)
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dz_kl_dump = pseudo_dz_kl(k,1:pseudo_kmax,0:pseudo_lmax)
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c = c + Vpseudo(pseudo_lmax,pseudo_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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aux_pseudo_integral_non_local(i,j) = aux_pseudo_integral_non_local(i,j) + &
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aux_basis_coef_transp(l,j)*aux_basis_coef_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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print*, 100.*float(j)/float(aux_basis_num_sqrt), '% 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_dump,v_kl_dump, dz_kl_dump)
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, ao_pseudo_grid, (ao_num,-pseudo_lmax:pseudo_lmax,0:pseudo_lmax,nucl_num,pseudo_grid_size) ]
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implicit none
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@ -240,9 +17,11 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_grid, (ao_num,-pseudo_lmax:pseudo_l
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integer :: n_a(3)
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double precision :: a(3), c(3), g_a
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integer :: i,j,k,l,m,n,p
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double precision :: r(pseudo_grid_size), dr, Ulc
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double precision :: dr, Ulc
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double precision :: y
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double precision, allocatable :: r(:)
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allocate (r(pseudo_grid_size))
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dr = pseudo_grid_rmax/dble(pseudo_grid_size)
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r(1) = 0.d0
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do j=2,pseudo_grid_size
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@ -269,6 +48,7 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_grid, (ao_num,-pseudo_lmax:pseudo_l
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enddo
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enddo
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enddo
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deallocate(r)
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END_PROVIDER
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@ -291,8 +71,11 @@ BEGIN_PROVIDER [ double precision, mo_pseudo_grid, (ao_num,-pseudo_lmax:pseudo_l
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integer :: n_a(3)
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double precision :: a(3), c(3), g_a
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integer :: i,j,k,l,m,n,p
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double precision :: r(pseudo_grid_size), dr, Ulc
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double precision :: dr, Ulc
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double precision :: y
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double precision, allocatable :: r(:)
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allocate (r(pseudo_grid_size))
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dr = pseudo_grid_rmax/dble(pseudo_grid_size)
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r(1) = 0.d0
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@ -315,6 +98,7 @@ BEGIN_PROVIDER [ double precision, mo_pseudo_grid, (ao_num,-pseudo_lmax:pseudo_l
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enddo
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enddo
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enddo
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deallocate(r)
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END_PROVIDER
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@ -3,169 +3,6 @@ subroutine write_pseudopotential
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BEGIN_DOC
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! Write the pseudo_potential into the EZFIO file
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END_DOC
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! call ezfio_set_pseudo_pseudo_matrix(pseudo_matrix)
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! call ezfio_set_pseudo_ao_pseudo_grid(ao_pseudo_grid)
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call ezfio_set_pseudo_mo_pseudo_grid(mo_pseudo_grid)
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end
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BEGIN_PROVIDER [ double precision, pseudo_matrix, (aux_basis_num_sqrt,aux_basis_num_sqrt) ]
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implicit none
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BEGIN_DOC
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! Pseudo-potential expressed in the basis of ao products
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END_DOC
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integer :: i,j,k,l
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integer :: info, m,n, lwork, lda, ldu, ldvt
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integer, allocatable :: iwork(:)
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character :: jobz
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double precision, allocatable :: a(:,:),work(:)
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double precision,allocatable :: U(:,:)
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double precision,allocatable :: Vt(:,:)
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double precision,allocatable :: S(:), B(:)
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jobz = 'A'
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m = aux_basis_num
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n = aux_basis_num
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lda = size(aux_basis_overlap_matrix,1)
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ldu = lda
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ldvt = lda
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lwork = -1
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! allocate (A(lda,n), U(ldu,n), Vt(ldvt,n), S(n), work(1), b(n), iwork(8*n))
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allocate (A(lda,n), U(ldu,n), Vt(ldvt,n), S(n), work(1), b(n),iwork(1))
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work(1) = 1
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do i=1,n
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do j=1,n
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A(i,j) = aux_basis_overlap_matrix(i,j)
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enddo
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enddo
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! call dgesdd(jobz, m, n, A, lda, s, u, ldu, vt, ldvt, work, lwork, iwork, info)
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call dgesvd(jobz, jobz, m, n, a, lda, s, u, ldu, vt, ldvt, work, lwork, info)
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lwork = int(work(1))
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deallocate(work)
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print *, 'Fitting pseudo-potentials'
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allocate(work(lwork))
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! call dgesdd(jobz, m, n, A, lda, s, u, ldu, vt, ldvt, work, lwork, iwork, info)
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call dgesvd(jobz, jobz, m, n, a, lda, s, u, ldu, vt, ldvt, work, lwork, info)
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deallocate(work)
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do i=1,n
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print *, i, s(i)
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enddo
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do k=1,n
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if (s(k) < 1.d-1) then
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s(k) = 0.d0
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else
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s(k) = 1.d0/s(k)
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endif
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do m=1,n
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Vt(m,k) = S(m) * Vt(m,k)
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enddo
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enddo
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call dgemm('N','N',n,n,n,1.d0,U,lda,Vt,ldvt,0.d0,A,lda)
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! do k=1,n
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! do l=1,n
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! A(k,l) = 0.d0
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! do m=1,n
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! A(k,l) = A(k,l) + U(k,m) * Vt(m,l)
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! enddo
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! enddo
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do k=1,n
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i = aux_basis_idx(1,k)
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j = aux_basis_idx(2,k)
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b(k) = aux_pseudo_integral(i,j)
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enddo
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do k=1,n
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S(k) = 0.d0
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enddo
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do l=1,n
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do k=1,n
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S(k) = S(k) + A(k,l) * b(l)
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enddo
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enddo
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do k=1,aux_basis_num
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i = aux_basis_idx(1,k)
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j = aux_basis_idx(2,k)
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pseudo_matrix(i,j) = S(k)
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pseudo_matrix(j,i) = S(k)
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enddo
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deallocate(a,b,s,iwork,u,vt)
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print *, 'Done'
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if (info /= 0) then
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print *, info
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stop 'pseudo fit failed'
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endif
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END_PROVIDER
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!BEGIN_PROVIDER [ double precision, pseudo_matrix, (ao_num,ao_num) ]
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! implicit none
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! BEGIN_DOC
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! ! Pseudo-potential expressed in the basis of ao products
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! END_DOC
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!
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! integer :: i,j,k
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! integer :: info, n, lwork, lda, ldb, nrhs
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! character :: uplo
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! integer, allocatable :: ipiv(:)
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! double precision, allocatable :: a(:,:),work(:), b(:)
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!
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! uplo = 'L'
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! n = aux_basis_num
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! nrhs = 1
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! lda = size(aux_basis_overlap_matrix,1)
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! ldb = n
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! lwork = -1
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!
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! print *, 'Fitting pseudo-potentials'
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! allocate(work(1),a(lda,n),ipiv(n),b(n))
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! work(1) = 1
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! do i=1,n
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! do j=1,n
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! a(i,j) = aux_basis_overlap_matrix(i,j)
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! enddo
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! enddo
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!
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! do k=1,n
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! i = aux_basis_idx(1,k)
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! j = aux_basis_idx(2,k)
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! b(k) = ao_pseudo_integral(i,j)
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! enddo
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||||
! call dsysv( uplo, n, nrhs, a, lda, ipiv, b, ldb, work, lwork, info )
|
||||
! lwork = int(work(1))
|
||||
! deallocate(work)
|
||||
!
|
||||
! allocate(work(lwork))
|
||||
! call dsysv( uplo, n, nrhs, a, lda, ipiv, b, ldb, work, lwork, info )
|
||||
! deallocate(work,ipiv)
|
||||
! do k=1,aux_basis_num
|
||||
! i = aux_basis_idx(1,k)
|
||||
! j = aux_basis_idx(2,k)
|
||||
! pseudo_matrix(i,j) = b(k)
|
||||
! pseudo_matrix(j,i) = b(k)
|
||||
! enddo
|
||||
! deallocate(a,b)
|
||||
!
|
||||
!print *, 'Done'
|
||||
! if (info /= 0) then
|
||||
! print *, info
|
||||
! stop 'pseudo fit failed'
|
||||
! endif
|
||||
!END_PROVIDER
|
||||
|
||||
|
|
|
|||
|
|
@ -18,7 +18,9 @@ p = re.compile(ur'-I IRPF90_temp/\S*\s+')
|
|||
mod = re.compile(ur'module\s+(?P<mod>\S+).+end\s?module\s+(?P=mod)?',
|
||||
re.MULTILINE | re.IGNORECASE)
|
||||
|
||||
TMPDIR = "/tmp/qp_compiler/"
|
||||
tmpdir_root = os.environ.get("TMPDIR",failobj="/dev/shm")
|
||||
TMPDIR = os.path.join(tmpdir_root,os.environ["USER"],"qp_compiler")
|
||||
|
||||
|
||||
|
||||
def return_filename_to_cache(command):
|
||||
|
|
@ -67,7 +69,7 @@ def cache_utility(command):
|
|||
# Create temp directory
|
||||
|
||||
try:
|
||||
os.mkdir("/tmp/qp_compiler/")
|
||||
os.makedirs(TMPDIR)
|
||||
except OSError:
|
||||
pass
|
||||
|
||||
|
|
|
|||
|
|
@ -19,7 +19,11 @@ try:
|
|||
from read_compilation_cfg import get_compilation_option
|
||||
from docopt import docopt
|
||||
except ImportError:
|
||||
print "source .quantum_package.rc"
|
||||
f = os.path.realpath(os.path.join(os.path.dirname(__file__),"..","..","quantum_package.rc"))
|
||||
print """
|
||||
Error:
|
||||
source %s
|
||||
"""%f
|
||||
sys.exit(1)
|
||||
|
||||
header = r"""#
|
||||
|
|
@ -253,7 +257,7 @@ def ninja_ezfio_rule():
|
|||
|
||||
install_lib_ezfio = join(QP_ROOT, 'install', 'EZFIO', "lib", "libezfio.a")
|
||||
l_cmd = ["cd {0}".format(QP_EZFIO)] + l_flag
|
||||
l_cmd += ["ninja && ln -f {0} {1}".format(install_lib_ezfio, EZFIO_LIB)]
|
||||
l_cmd += ["ninja && ln -sf {0} {1}".format(install_lib_ezfio, EZFIO_LIB)]
|
||||
|
||||
l_string = ["rule build_ezfio",
|
||||
" command = {0}".format(" ; ".join(l_cmd)),
|
||||
|
|
@ -677,7 +681,8 @@ def ninja_dot_tree_build(path_module):
|
|||
def create_build_ninja_module(path_module):
|
||||
|
||||
l_string = ["rule update_build_ninja_root",
|
||||
" command = qp_create_ninja.py update", ""]
|
||||
" command = {0} update".format(__file__),
|
||||
""]
|
||||
|
||||
l_string += ["rule make_local_binaries",
|
||||
" command = ninja -f {0} module_{1}".format(
|
||||
|
|
@ -709,7 +714,8 @@ def create_build_ninja_module(path_module):
|
|||
def create_build_ninja_global():
|
||||
|
||||
l_string = ["rule update_build_ninja_root",
|
||||
" command = qp_create_ninja.py update", ""]
|
||||
" command = {0} update".format(__file__),
|
||||
""]
|
||||
|
||||
l_string += ["rule make_all_binaries",
|
||||
" command = ninja -f {0}".format(ROOT_BUILD_NINJA),
|
||||
|
|
|
|||
|
|
@ -1,10 +1,12 @@
|
|||
#!/usr/bin/env python
|
||||
# -*- coding: utf-8 -*-
|
||||
"""
|
||||
Usage: qp_install_module.py list (--installed|--avalaible-local|--avalaible-remote)
|
||||
qp_install_module.py install <name>...
|
||||
Usage:
|
||||
qp_install_module.py create -n <name> [<children_module>...]
|
||||
qp_install_module.py download -n <name> [<path_folder>...]
|
||||
qp_install_module.py install <name>...
|
||||
qp_install_module.py list (--installed|--avalaible-local|--avalaible-remote)
|
||||
qp_install_module.py uninstall <name>...
|
||||
|
||||
|
||||
Options:
|
||||
|
|
@ -69,7 +71,7 @@ if __name__ == '__main__':
|
|||
|
||||
m_instance = ModuleHandler(l_repository)
|
||||
|
||||
for module in m_instance.l_module:
|
||||
for module in sorted(m_instance.l_module):
|
||||
print "* {0}".format(module)
|
||||
|
||||
elif arguments["create"]:
|
||||
|
|
@ -143,6 +145,29 @@ if __name__ == '__main__':
|
|||
for module_to_cp in l_module_to_cp:
|
||||
src = os.path.join(qp_root_plugin, module_to_cp)
|
||||
des = os.path.join(qp_root_src, module_to_cp)
|
||||
os.symlink(src, des)
|
||||
try:
|
||||
os.symlink(src, des)
|
||||
except OSError:
|
||||
print "Your src directory is broken. Please remove %s"%des
|
||||
raise
|
||||
print "Done"
|
||||
print "You can now compile as usual"
|
||||
|
||||
elif arguments["uninstall"]:
|
||||
|
||||
d_local = get_dict_child([qp_root_src])
|
||||
l_name = arguments["<name>"]
|
||||
|
||||
l_failed = [ name for name in l_name if name not in d_local ]
|
||||
if l_failed:
|
||||
print "Modules not installed:"
|
||||
for name in sorted(l_failed):
|
||||
print "* %s"%name
|
||||
sys.exit(1)
|
||||
else:
|
||||
def unlink(x):
|
||||
try:
|
||||
os.unlink(os.path.join(qp_root_src,x))
|
||||
except OSError:
|
||||
print "%s is a core module which can not be renmoved"%x
|
||||
map(unlink,l_name)
|
||||
|
|
|
|||
5
src/DensityFit/.gitignore
vendored
5
src/DensityFit/.gitignore
vendored
|
|
@ -1,5 +0,0 @@
|
|||
IRPF90_temp/
|
||||
IRPF90_man/
|
||||
irpf90.make
|
||||
irpf90_entities
|
||||
tags
|
||||
|
|
@ -1 +0,0 @@
|
|||
AOs Pseudo
|
||||
|
|
@ -1,82 +0,0 @@
|
|||
=================
|
||||
DensityFit Module
|
||||
=================
|
||||
|
||||
In this module, the basis of all the products of atomic orbitals is built.
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
`aux_basis_coef <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L94>`_
|
||||
Exponents and coefficients of the auxiliary basis
|
||||
|
||||
|
||||
`aux_basis_coef_transp <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L37>`_
|
||||
Exponents of the auxiliary basis
|
||||
|
||||
|
||||
`aux_basis_expo <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L93>`_
|
||||
Exponents and coefficients of the auxiliary basis
|
||||
|
||||
|
||||
`aux_basis_expo_transp <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L36>`_
|
||||
Exponents of the auxiliary basis
|
||||
|
||||
|
||||
`aux_basis_four_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/overlap.irp.f#L1>`_
|
||||
\int \chi_i(r) \chi_j(r) \chi_k(r) \chi_l(r) dr
|
||||
|
||||
|
||||
`aux_basis_idx <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L20>`_
|
||||
aux_basis_idx(k) -> i,j
|
||||
|
||||
|
||||
`aux_basis_nucl <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L40>`_
|
||||
Exponents of the auxiliary basis
|
||||
|
||||
|
||||
`aux_basis_num <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L2>`_
|
||||
Number of auxiliary basis functions
|
||||
|
||||
|
||||
`aux_basis_num_8 <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L3>`_
|
||||
Number of auxiliary basis functions
|
||||
|
||||
|
||||
`aux_basis_num_sqrt <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L1>`_
|
||||
Number of auxiliary basis functions
|
||||
|
||||
|
||||
`aux_basis_overlap_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L69>`_
|
||||
Auxiliary basis set
|
||||
|
||||
|
||||
`aux_basis_power <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L39>`_
|
||||
Exponents of the auxiliary basis
|
||||
|
||||
|
||||
`aux_basis_prim_num <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L38>`_
|
||||
Exponents of the auxiliary basis
|
||||
|
||||
|
||||
`aux_basis_prim_num_max <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L111>`_
|
||||
= ao_prim_num_max
|
||||
|
||||
|
||||
`save_aux_basis <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L120>`_
|
||||
Undocumented
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
||||
* `Pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo>`_
|
||||
|
||||
|
|
@ -1,12 +0,0 @@
|
|||
aux_basis
|
||||
aux_basis_num integer
|
||||
aux_basis_num_sqrt integer
|
||||
aux_basis_idx integer (2,aux_basis_aux_basis_num)
|
||||
aux_basis_prim_num integer (aux_basis_aux_basis_num_sqrt)
|
||||
aux_basis_nucl integer (aux_basis_aux_basis_num_sqrt)
|
||||
aux_basis_power integer (aux_basis_aux_basis_num_sqrt,3)
|
||||
aux_basis_prim_num_max integer = maxval(aux_basis_aux_basis_prim_num)
|
||||
aux_basis_coef double precision (aux_basis_aux_basis_num_sqrt,aux_basis_aux_basis_prim_num_max)
|
||||
aux_basis_expo double precision (aux_basis_aux_basis_num_sqrt,aux_basis_aux_basis_prim_num_max)
|
||||
|
||||
|
||||
|
|
@ -1,130 +0,0 @@
|
|||
BEGIN_PROVIDER [ integer, aux_basis_num_sqrt ]
|
||||
&BEGIN_PROVIDER [ integer, aux_basis_num ]
|
||||
&BEGIN_PROVIDER [ integer, aux_basis_num_8 ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Number of auxiliary basis functions
|
||||
END_DOC
|
||||
integer :: align_double
|
||||
|
||||
if (do_pseudo) then
|
||||
! aux_basis_num_sqrt = ao_num + ao_pseudo_num
|
||||
aux_basis_num_sqrt = ao_num
|
||||
else
|
||||
endif
|
||||
|
||||
aux_basis_num = aux_basis_num_sqrt * (aux_basis_num_sqrt+1)/2
|
||||
aux_basis_num_8 = align_double(aux_basis_num)
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, aux_basis_idx, (2,aux_basis_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! aux_basis_idx(k) -> i,j
|
||||
END_DOC
|
||||
integer :: i,j,k
|
||||
k=0
|
||||
do j=1,aux_basis_num_sqrt
|
||||
do i=1,j
|
||||
k = k+1
|
||||
aux_basis_idx(1,k) = i
|
||||
aux_basis_idx(2,k) = j
|
||||
enddo
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, aux_basis_expo_transp, (ao_prim_num_max_align,aux_basis_num_sqrt) ]
|
||||
&BEGIN_PROVIDER [ double precision, aux_basis_coef_transp, (ao_prim_num_max_align,aux_basis_num_sqrt) ]
|
||||
&BEGIN_PROVIDER [ integer, aux_basis_prim_num, (aux_basis_num_sqrt) ]
|
||||
&BEGIN_PROVIDER [ integer, aux_basis_power, (aux_basis_num_sqrt,3) ]
|
||||
&BEGIN_PROVIDER [ integer, aux_basis_nucl, (aux_basis_num_sqrt) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Exponents of the auxiliary basis
|
||||
END_DOC
|
||||
integer :: i,j
|
||||
do j=1,ao_num
|
||||
do i=1,ao_prim_num_max
|
||||
aux_basis_expo_transp(i,j) = ao_expo_ordered_transp(i,j)
|
||||
aux_basis_coef_transp(i,j) = ao_coef_normalized_ordered_transp(i,j)
|
||||
enddo
|
||||
enddo
|
||||
do i=1,ao_num
|
||||
aux_basis_prim_num(i) = ao_prim_num(i)
|
||||
aux_basis_nucl(i) = ao_nucl(i)
|
||||
aux_basis_power(i,1:3) = ao_power(i,1:3)
|
||||
enddo
|
||||
|
||||
! do j=1,ao_pseudo_num
|
||||
! aux_basis_expo_transp(1,ao_num+j) = 0.5d0*pseudo_ao_expo(j)
|
||||
! aux_basis_coef_transp(1,ao_num+j) = 1.d0
|
||||
! aux_basis_power(ao_num+j,1:3) = 0
|
||||
! aux_basis_prim_num(ao_num+j) = 1
|
||||
! aux_basis_nucl(ao_num+j) = pseudo_ao_nucl(j)
|
||||
! enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, aux_basis_overlap_matrix, (aux_basis_num_8,aux_basis_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Auxiliary basis set
|
||||
END_DOC
|
||||
integer :: m,n,i,j,k,l
|
||||
double precision :: aux_basis_four_overlap
|
||||
|
||||
aux_basis_overlap_matrix(1,1) = aux_basis_four_overlap(1,1,1,1)
|
||||
!$OMP PARALLEL DO PRIVATE(i,j,k,l,m,n) SCHEDULE(GUIDED)
|
||||
do m=1,aux_basis_num
|
||||
i = aux_basis_idx(1,m)
|
||||
j = aux_basis_idx(2,m)
|
||||
do n=1,m
|
||||
k = aux_basis_idx(1,n)
|
||||
l = aux_basis_idx(2,n)
|
||||
aux_basis_overlap_matrix(m,n) = aux_basis_four_overlap(i,j,k,l)
|
||||
aux_basis_overlap_matrix(n,m) = aux_basis_overlap_matrix(m,n)
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, aux_basis_expo, (aux_basis_num_sqrt,aux_basis_prim_num_max) ]
|
||||
&BEGIN_PROVIDER [ double precision, aux_basis_coef, (aux_basis_num_sqrt,aux_basis_prim_num_max) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Exponents and coefficients of the auxiliary basis
|
||||
END_DOC
|
||||
integer :: i,j
|
||||
aux_basis_expo = 0.d0
|
||||
aux_basis_coef = 0.d0
|
||||
do j=1,aux_basis_num_sqrt
|
||||
do i=1,aux_basis_prim_num(j)
|
||||
aux_basis_expo(j,i) = aux_basis_expo_transp(i,j)
|
||||
aux_basis_coef(j,i) = aux_basis_coef_transp(i,j)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, aux_basis_prim_num_max ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! = ao_prim_num_max
|
||||
END_DOC
|
||||
aux_basis_prim_num_max = ao_prim_num_max
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
subroutine save_aux_basis
|
||||
implicit none
|
||||
call ezfio_set_aux_basis_aux_basis_num(aux_basis_num)
|
||||
call ezfio_set_aux_basis_aux_basis_num_sqrt(aux_basis_num_sqrt)
|
||||
call ezfio_set_aux_basis_aux_basis_idx(aux_basis_idx)
|
||||
call ezfio_set_aux_basis_aux_basis_prim_num(aux_basis_prim_num)
|
||||
call ezfio_set_aux_basis_aux_basis_nucl(aux_basis_nucl)
|
||||
call ezfio_set_aux_basis_aux_basis_power(aux_basis_power)
|
||||
call ezfio_set_aux_basis_aux_basis_coef(aux_basis_coef)
|
||||
call ezfio_set_aux_basis_aux_basis_expo(aux_basis_expo)
|
||||
end
|
||||
|
|
@ -1,66 +0,0 @@
|
|||
double precision function aux_basis_four_overlap(i,j,k,l)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! \int \chi_i(r) \chi_j(r) \chi_k(r) \chi_l(r) dr
|
||||
END_DOC
|
||||
integer,intent(in) :: i,j,k,l
|
||||
integer :: p,q,r,s
|
||||
double precision :: I_center(3),J_center(3),K_center(3),L_center(3)
|
||||
integer :: num_i,num_j,num_k,num_l,dim1,I_power(3),J_power(3),K_power(3),L_power(3)
|
||||
double precision :: overlap_x,overlap_y,overlap_z, overlap
|
||||
include 'Utils/constants.include.F'
|
||||
double precision :: P_new(0:max_dim,3),P_center(3),fact_p,pp
|
||||
double precision :: Q_new(0:max_dim,3),Q_center(3),fact_q,qq
|
||||
integer :: iorder_p(3), iorder_q(3)
|
||||
|
||||
dim1 = n_pt_max_integrals
|
||||
|
||||
num_i = aux_basis_nucl(i)
|
||||
num_j = aux_basis_nucl(j)
|
||||
num_k = aux_basis_nucl(k)
|
||||
num_l = aux_basis_nucl(l)
|
||||
aux_basis_four_overlap = 0.d0
|
||||
|
||||
do p = 1, 3
|
||||
I_power(p) = aux_basis_power(i,p)
|
||||
J_power(p) = aux_basis_power(j,p)
|
||||
K_power(p) = aux_basis_power(k,p)
|
||||
L_power(p) = aux_basis_power(l,p)
|
||||
I_center(p) = nucl_coord(num_i,p)
|
||||
J_center(p) = nucl_coord(num_j,p)
|
||||
K_center(p) = nucl_coord(num_k,p)
|
||||
L_center(p) = nucl_coord(num_l,p)
|
||||
enddo
|
||||
|
||||
do p = 1, aux_basis_prim_num(i)
|
||||
double precision :: coef1
|
||||
coef1 = aux_basis_coef_transp(p,i)
|
||||
do q = 1, aux_basis_prim_num(j)
|
||||
call give_explicit_poly_and_gaussian(P_new,P_center,pp,fact_p,iorder_p,&
|
||||
aux_basis_expo_transp(p,i),aux_basis_expo_transp(q,j), &
|
||||
I_power,J_power,I_center,J_center,dim1)
|
||||
double precision :: coef2
|
||||
coef2 = coef1*aux_basis_coef_transp(q,j)*fact_p
|
||||
do r = 1, aux_basis_prim_num(k)
|
||||
double precision :: coef3
|
||||
coef3 = coef2*aux_basis_coef_transp(r,k)
|
||||
do s = 1, aux_basis_prim_num(l)
|
||||
double precision :: general_primitive_integral
|
||||
call give_explicit_poly_and_gaussian(Q_new,Q_center,qq,fact_q,iorder_q, &
|
||||
aux_basis_expo_transp(r,k),aux_basis_expo_transp(s,l), &
|
||||
K_power,L_power,K_center,L_center,dim1)
|
||||
double precision :: coef4
|
||||
coef4 = coef3*aux_basis_coef_transp(s,l)*fact_q
|
||||
call overlap_gaussian_xyz(P_center,Q_center,pp,qq,iorder_p,iorder_q,overlap_x,overlap_y,overlap_z,overlap,dim1)
|
||||
aux_basis_four_overlap += coef4 * overlap
|
||||
enddo ! s
|
||||
enddo ! r
|
||||
enddo ! q
|
||||
enddo ! p
|
||||
|
||||
end
|
||||
|
||||
! TODO : Schwartz acceleration
|
||||
|
||||
|
||||
|
||||
Binary file not shown.
|
Before Width: | Height: | Size: 24 KiB |
|
|
@ -79,10 +79,4 @@ doc: QMC grid
|
|||
interface: ezfio
|
||||
size: (ao_basis.ao_num,-pseudo.pseudo_lmax:pseudo.pseudo_lmax,0:pseudo.pseudo_lmax,nuclei.nucl_num,pseudo.pseudo_grid_size)
|
||||
|
||||
[pseudo_matrix]
|
||||
type: double precision
|
||||
doc: QMC grid
|
||||
interface: ezfio
|
||||
size: (aux_basis.aux_basis_num_sqrt,aux_basis.aux_basis_num_sqrt)
|
||||
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user