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https://github.com/QuantumPackage/qp2.git
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Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev
This commit is contained in:
commit
ef9e61bd24
@ -11,9 +11,6 @@
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ELSE
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ELSE
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ao_one_e_integrals = ao_integrals_n_e + ao_kinetic_integrals
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ao_one_e_integrals = ao_integrals_n_e + ao_kinetic_integrals
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IF (DO_PSEUDO) THEN
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ao_one_e_integrals += ao_pseudo_integrals
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ENDIF
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ENDIF
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ENDIF
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DO j = 1, ao_num
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DO j = 1, ao_num
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@ -76,6 +76,12 @@ BEGIN_PROVIDER [ double precision, ao_integrals_n_e, (ao_num,ao_num)]
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!$OMP END DO
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!$OMP END DO
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!$OMP END PARALLEL
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!$OMP END PARALLEL
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endif
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endif
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IF (DO_PSEUDO) THEN
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ao_integrals_n_e += ao_pseudo_integrals
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ENDIF
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if (write_ao_integrals_n_e) then
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if (write_ao_integrals_n_e) then
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call ezfio_set_ao_one_e_ints_ao_integrals_n_e(ao_integrals_n_e)
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call ezfio_set_ao_one_e_ints_ao_integrals_n_e(ao_integrals_n_e)
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print *, 'AO N-e integrals written to disk'
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print *, 'AO N-e integrals written to disk'
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@ -26,6 +26,14 @@ subroutine ec_md_pbe_on_top_general(mu,rho_a,rho_b,grad_rho_a,grad_rho_b,on_top,
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pi = 4.d0 * datan(1.d0)
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pi = 4.d0 * datan(1.d0)
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eps_c_md_on_top_PBE = 0.d0
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eps_c_md_on_top_PBE = 0.d0
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! convertion from (alpha,beta) formalism to (closed, open) formalism for the density
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call rho_ab_to_rho_oc(rho_a,rho_b,rhoo,rhoc)
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if(rhoc.lt.1.d-10)then
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return
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else if(on_top/(rhoc**2) .lt. 1.d-6)then
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return
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endif
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grad_rho_a_2 = 0.d0
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grad_rho_a_2 = 0.d0
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grad_rho_b_2 = 0.d0
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grad_rho_b_2 = 0.d0
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grad_rho_a_b = 0.d0
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grad_rho_a_b = 0.d0
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@ -34,8 +42,7 @@ subroutine ec_md_pbe_on_top_general(mu,rho_a,rho_b,grad_rho_a,grad_rho_b,on_top,
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grad_rho_b_2 += grad_rho_b(m)*grad_rho_b(m)
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grad_rho_b_2 += grad_rho_b(m)*grad_rho_b(m)
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grad_rho_a_b += grad_rho_a(m)*grad_rho_b(m)
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grad_rho_a_b += grad_rho_a(m)*grad_rho_b(m)
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enddo
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enddo
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! convertion from (alpha,beta) formalism to (closed, open) formalism
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! same same for gradients : convertion from (alpha,beta) formalism to (closed, open) formalism
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call rho_ab_to_rho_oc(rho_a,rho_b,rhoo,rhoc)
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call grad_rho_ab_to_grad_rho_oc(grad_rho_a_2,grad_rho_b_2,grad_rho_a_b,sigmaoo,sigmacc,sigmaco)
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call grad_rho_ab_to_grad_rho_oc(grad_rho_a_2,grad_rho_b_2,grad_rho_a_b,sigmaoo,sigmacc,sigmaco)
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! usual PBE correlation energy using the density, spin polarization and density gradients for alpha/beta electrons
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! usual PBE correlation energy using the density, spin polarization and density gradients for alpha/beta electrons
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@ -12,10 +12,6 @@ BEGIN_PROVIDER [ double precision, mo_one_e_integrals,(mo_num,mo_num)]
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ELSE
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ELSE
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mo_one_e_integrals = mo_integrals_n_e + mo_kinetic_integrals
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mo_one_e_integrals = mo_integrals_n_e + mo_kinetic_integrals
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IF (DO_PSEUDO) THEN
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mo_one_e_integrals += mo_pseudo_integrals
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ENDIF
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ENDIF
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ENDIF
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IF (write_mo_one_e_integrals) THEN
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IF (write_mo_one_e_integrals) THEN
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@ -311,3 +311,34 @@ BEGIN_PROVIDER [double precision, two_e_int_ii_f, (n_basis_orb,n_basis_orb,n_ina
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enddo
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enddo
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END_PROVIDER
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END_PROVIDER
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subroutine give_mu_of_r_cas(r,istate,mu_of_r,f_psi,n2_psi)
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implicit none
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BEGIN_DOC
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! returns mu(r), f_psi, n2_psi for a general cas wave function
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END_DOC
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integer, intent(in) :: istate
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double precision, intent(in) :: r(3)
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double precision, intent(out) :: mu_of_r,f_psi,n2_psi
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double precision :: f_ii_val_ab,two_bod_dens_ii
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double precision :: f_ia_val_ab,two_bod_dens_ia
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double precision :: f_aa_val_ab,two_bod_dens_aa
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double precision :: sqpi,w_psi
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sqpi = dsqrt(dacos(-1.d0))
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! inactive-inactive part of f_psi(r1,r2)
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call give_f_ii_val_ab(r,r,f_ii_val_ab,two_bod_dens_ii)
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! inactive-active part of f_psi(r1,r2)
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call give_f_ia_val_ab(r,r,f_ia_val_ab,two_bod_dens_ia,istate)
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! active-active part of f_psi(r1,r2)
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call give_f_aa_val_ab(r,r,f_aa_val_ab,two_bod_dens_aa,istate)
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f_psi = f_ii_val_ab + f_ia_val_ab + f_aa_val_ab
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n2_psi = two_bod_dens_ii + two_bod_dens_ia + two_bod_dens_aa
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if(n2_psi.le.1.d-12.or.f_psi.le.0.d0.or.f_psi * n2_psi.lt.0.d0)then
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w_psi = 1.d+10
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else
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w_psi = f_psi / n2_psi
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endif
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mu_of_r = w_psi * sqpi * 0.5d0
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end
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@ -25,6 +25,7 @@
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print*,'Providing act_2_rdm_ab_mo '
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print*,'Providing act_2_rdm_ab_mo '
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ispin = 3
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ispin = 3
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act_2_rdm_ab_mo = 0.d0
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act_2_rdm_ab_mo = 0.d0
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provide mo_two_e_integrals_in_map
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call wall_time(wall_1)
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call wall_time(wall_1)
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if(read_two_body_rdm_ab)then
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if(read_two_body_rdm_ab)then
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print*,'Reading act_2_rdm_ab_mo from disk ...'
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print*,'Reading act_2_rdm_ab_mo from disk ...'
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@ -19,6 +19,7 @@ subroutine orb_range_2_rdm_openmp(big_array,dim1,norb,list_orb,ispin,u_0,N_st,sz
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integer :: k
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integer :: k
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double precision, allocatable :: u_t(:,:)
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double precision, allocatable :: u_t(:,:)
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t
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PROVIDE mo_two_e_integrals_in_map
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allocate(u_t(N_st,N_det))
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allocate(u_t(N_st,N_det))
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do k=1,N_st
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do k=1,N_st
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call dset_order(u_0(1,k),psi_bilinear_matrix_order,N_det)
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call dset_order(u_0(1,k),psi_bilinear_matrix_order,N_det)
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41
src/utils/prim_in_r.irp.f
Normal file
41
src/utils/prim_in_r.irp.f
Normal file
@ -0,0 +1,41 @@
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double precision function primitive_value_explicit(power_prim,center_prim,alpha,r)
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implicit none
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BEGIN_DOC
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! Evaluates at "r" a primitive of type :
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! (x - center_prim(1))**power_prim(1) (y - center_prim(2))**power_prim(2) * (z - center_prim(3))**power_prim(3)
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!
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! exp(-alpha * [(x - center_prim(1))**2 + (y - center_prim(2))**2 + (z - center_prim(3))**2] )
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END_DOC
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integer, intent(in) :: power_prim(3)
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double precision, intent(in) :: center_prim(3),alpha
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double precision, intent(in) :: r(3)
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double precision :: dx,dy,dz,r2
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dx = (r(1) - center_prim(1))
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dy = (r(2) - center_prim(2))
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dz = (r(3) - center_prim(3))
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r2 = dx*dx + dy*dy + dz*dz
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dx = dx**power_prim(1)
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dy = dy**power_prim(2)
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dz = dz**power_prim(3)
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primitive_value_explicit = dexp(-alpha*r2) * dx * dy * dz
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end
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double precision function give_pol_in_r(r,pol,center, alpha,iorder, max_dim)
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double precision :: r(3), center(3), alpha,pol(0:max_dim,3)
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integer, intent(in) :: iorder(3), max_dim
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integer :: i,m
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double precision :: gauss(3), x
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gauss = 0.d0
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do m = 1, 3
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x = r(m) - center(m)
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do i = 0, iorder(m)
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gauss(m) += pol(i,m) * dexp(-alpha *x**2 ) * x**i
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enddo
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enddo
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give_pol_in_r = gauss(1) * gauss(2) * gauss(3)
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end
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@ -589,11 +589,11 @@ subroutine end_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,name_in)
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rc = f77_zmq_send(zmq_to_qp_run_socket, 'end_job '//trim(zmq_state),8+len(trim(zmq_state)),0)
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rc = f77_zmq_send(zmq_to_qp_run_socket, 'end_job '//trim(zmq_state),8+len(trim(zmq_state)),0)
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rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 512, 0)
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rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 512, 0)
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if (trim(message(1:13)) == 'error waiting') then
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if (trim(message(1:13)) == 'error waiting') then
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call sleep(1)
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cycle
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cycle
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else if (message(1:2) == 'ok') then
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else if (message(1:2) == 'ok') then
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exit
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exit
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endif
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endif
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call sleep(1)
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end do
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end do
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if (i==0) then
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if (i==0) then
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print *, '.. Forcing kill ..'
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print *, '.. Forcing kill ..'
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