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https://github.com/QuantumPackage/qp2.git
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299 lines
9.2 KiB
Fortran
299 lines
9.2 KiB
Fortran
BEGIN_PROVIDER [ double precision, ao_pseudo_integrals, (ao_num,ao_num)]
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implicit none
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BEGIN_DOC
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! Pseudo-potential integrals in the |AO| basis set.
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END_DOC
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if (read_ao_integrals_pseudo) then
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call ezfio_get_ao_one_e_ints_ao_integrals_pseudo(ao_pseudo_integrals)
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print *, 'AO pseudopotential integrals read from disk'
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else
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ao_pseudo_integrals = 0.d0
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if (do_pseudo) then
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if (pseudo_klocmax > 0) then
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ao_pseudo_integrals += ao_pseudo_integrals_local
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endif
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if (pseudo_kmax > 0) then
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ao_pseudo_integrals += ao_pseudo_integrals_non_local
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endif
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endif
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endif
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if (write_ao_integrals_pseudo) then
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call ezfio_set_ao_one_e_ints_ao_integrals_pseudo(ao_pseudo_integrals)
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print *, 'AO pseudopotential integrals written to disk'
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, ao_pseudo_integrals_local, (ao_num,ao_num)]
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use omp_lib
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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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include 'utils/constants.include.F'
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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,m
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double precision :: Vloc, Vpseudo
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double precision :: wall_1, wall_2, wall_0
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integer :: thread_num
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double precision :: c
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double precision :: Z
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PROVIDE ao_coef_normalized_ordered_transp
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PROVIDE pseudo_v_k_transp pseudo_n_k_transp pseudo_klocmax pseudo_dz_k_transp
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ao_pseudo_integrals_local = 0.d0
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print*, 'Providing the nuclear electron pseudo integrals (local)'
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! Dummy iteration for OpenMP
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j=1
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i=1
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l=1
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m=1
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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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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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alpha = ao_expo_ordered_transp(l,j)
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beta = ao_expo_ordered_transp(m,i)
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c = 0.d0
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do k = 1, nucl_num
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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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c = c + Vloc(pseudo_klocmax, &
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pseudo_v_k_transp (1,k), &
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pseudo_n_k_transp (1,k), &
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pseudo_dz_k_transp(1,k), &
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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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ao_pseudo_integrals_local = 0.d0
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call wall_time(wall_1)
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thread_num = 0
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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, &
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!$OMP wall_0,wall_2,thread_num) &
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!$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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!$OMP ao_pseudo_integrals_local,nucl_num,nucl_charge, &
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!$OMP pseudo_klocmax,pseudo_lmax,pseudo_kmax,pseudo_v_k_transp,pseudo_n_k_transp, pseudo_dz_k_transp,&
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!$OMP wall_1)
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!$ thread_num = omp_get_thread_num()
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wall_0 = wall_1
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!$OMP DO
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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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c = 0.d0
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if (dabs(ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i))&
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< thresh) then
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cycle
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endif
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do k = 1, nucl_num
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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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c = c + Vloc(pseudo_klocmax, &
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pseudo_v_k_transp (1,k), &
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pseudo_n_k_transp (1,k), &
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pseudo_dz_k_transp(1,k), &
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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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ao_pseudo_integrals_local(i,j) = ao_pseudo_integrals_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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print*, 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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END_PROVIDER
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BEGIN_PROVIDER [ double precision, ao_pseudo_integrals_non_local, (ao_num,ao_num)]
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use omp_lib
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implicit none
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BEGIN_DOC
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! Non-local pseudo-potential
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END_DOC
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include 'utils/constants.include.F'
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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,m
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double precision :: Vloc, Vpseudo
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double precision :: wall_1, wall_2, wall_0
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integer :: thread_num
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double precision :: c
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double precision :: Z
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PROVIDE ao_coef_normalized_ordered_transp
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PROVIDE pseudo_lmax pseudo_kmax pseudo_v_kl_transp pseudo_n_kl_transp pseudo_dz_kl_transp
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ao_pseudo_integrals_non_local = 0.d0
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print*, 'Providing the nuclear electron pseudo integrals (non-local)'
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call wall_time(wall_1)
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thread_num = 0
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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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!$OMP num_A,num_B,Z,c, &
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!$OMP wall_0,wall_2,thread_num) &
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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_pseudo_integrals_non_local,nucl_num,nucl_charge,&
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!$OMP pseudo_klocmax,pseudo_lmax,pseudo_kmax,pseudo_n_kl_transp, pseudo_v_kl_transp, pseudo_dz_kl_transp,&
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!$OMP wall_1)
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!$ thread_num = omp_get_thread_num()
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wall_0 = wall_1
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!$OMP DO SCHEDULE (guided)
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!
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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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c = 0.d0
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if (dabs(ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i))&
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< thresh) then
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cycle
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endif
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do k = 1, nucl_num
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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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c = c + Vpseudo(pseudo_lmax,pseudo_kmax, &
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pseudo_v_kl_transp(1,0,k), &
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pseudo_n_kl_transp(1,0,k), &
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pseudo_dz_kl_transp(1,0,k), &
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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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ao_pseudo_integrals_non_local(i,j) = ao_pseudo_integrals_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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print*, 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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END_PROVIDER
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BEGIN_PROVIDER [ double precision, pseudo_v_k_transp, (pseudo_klocmax,nucl_num) ]
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&BEGIN_PROVIDER [ integer , pseudo_n_k_transp, (pseudo_klocmax,nucl_num) ]
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&BEGIN_PROVIDER [ double precision, pseudo_dz_k_transp, (pseudo_klocmax,nucl_num)]
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implicit none
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BEGIN_DOC
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! Transposed arrays for pseudopotentials
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END_DOC
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integer :: i,j
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do j=1,nucl_num
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do i=1,pseudo_klocmax
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pseudo_v_k_transp (i,j) = pseudo_v_k (j,i)
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pseudo_n_k_transp (i,j) = pseudo_n_k (j,i)
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pseudo_dz_k_transp(i,j) = pseudo_dz_k(j,i)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, pseudo_v_kl_transp, (pseudo_kmax,0:pseudo_lmax,nucl_num) ]
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&BEGIN_PROVIDER [ integer , pseudo_n_kl_transp, (pseudo_kmax,0:pseudo_lmax,nucl_num) ]
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&BEGIN_PROVIDER [ double precision, pseudo_dz_kl_transp, (pseudo_kmax,0:pseudo_lmax,nucl_num)]
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implicit none
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BEGIN_DOC
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! Transposed arrays for pseudopotentials
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END_DOC
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integer :: i,j,l
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do j=1,nucl_num
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do l=0,pseudo_lmax
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do i=1,pseudo_kmax
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pseudo_v_kl_transp (i,l,j) = pseudo_v_kl (j,i,l)
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pseudo_n_kl_transp (i,l,j) = pseudo_n_kl (j,i,l)
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pseudo_dz_kl_transp(i,l,j) = pseudo_dz_kl(j,i,l)
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enddo
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enddo
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enddo
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END_PROVIDER
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