jast 201 added
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AbdAmmar
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@ -9,6 +9,12 @@ doc: Coefficient of the i-th |AO| on the j-th |MO|
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interface: ezfio
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size: (ao_basis.ao_num,mo_basis.mo_num)
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[mo_coef_aux]
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type: double precision
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doc: AUX Coefficient of the i-th |AO| on the j-th |MO|
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interface: ezfio
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size: (ao_basis.ao_num,mo_basis.mo_num)
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[mo_coef_imag]
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type: double precision
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doc: Imaginary part of the MO coefficient of the i-th |AO| on the j-th |MO|
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@ -0,0 +1,53 @@
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! ---
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BEGIN_PROVIDER [double precision, mo_coef_aux, (ao_num,mo_num)]
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implicit none
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integer :: i, j
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logical :: exists
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double precision, allocatable :: buffer(:,:)
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PROVIDE ezfio_filename
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if (mpi_master) then
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! Coefs
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call ezfio_has_mo_basis_mo_coef_aux(exists)
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endif
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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IRP_IF MPI
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include 'mpif.h'
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integer :: ierr
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call MPI_BCAST(exists, 1, MPI_LOGICAL, 0, MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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stop 'Unable to read mo_coef_aux with MPI'
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endif
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IRP_ENDIF
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if (exists) then
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if (mpi_master) then
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call ezfio_get_mo_basis_mo_coef_aux(mo_coef_aux)
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write(*,*) 'Read mo_coef_aux'
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endif
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IRP_IF MPI
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call MPI_BCAST(mo_coef_aux, mo_num*ao_num, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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stop 'Unable to read mo_coef_aux with MPI'
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endif
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IRP_ENDIF
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else
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! Orthonormalized AO basis
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do i = 1, mo_num
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do j = 1, ao_num
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mo_coef_aux(j,i) = ao_ortho_canonical_coef(j,i)
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enddo
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enddo
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endif
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END_PROVIDER
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@ -408,24 +408,71 @@ subroutine mu_r_val_and_grad(r1, r2, mu_val, mu_der)
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implicit none
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double precision, intent(in) :: r1(3), r2(3)
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double precision, intent(out) :: mu_val, mu_der(3)
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double precision :: r(3)
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double precision :: dm_a(1), dm_b(1), grad_dm_a(3,1), grad_dm_b(3,1)
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double precision :: dm_tot, tmp1, tmp2, tmp3
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if(j1b_type .eq. 200) then
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double precision :: r(3), dm_a(1), dm_b(1), grad_dm_a(3,1), grad_dm_b(3,1)
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double precision :: dm_tot, tmp
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!
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! r = 0.5 (r1 + r2)
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!
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! mu[rho(r)] = alpha sqrt(rho) + mu0 exp(-rho)
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!
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! d mu[rho(r)] / dx1 = 0.5 d mu[rho(r)] / dx
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! d mu[rho(r)] / dx = [0.5 alpha / sqrt(rho) - mu0 exp(-rho)] (d rho(r) / dx)
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!
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PROVIDE mu_r_ct mu_erf
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PROVIDE mu_r_ct
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r(1) = 0.5d0 * (r1(1) + r2(1))
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r(2) = 0.5d0 * (r1(2) + r2(2))
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r(3) = 0.5d0 * (r1(3) + r2(3))
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call density_and_grad_alpha_beta(r, dm_a, dm_b, grad_dm_a, grad_dm_b)
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dm_tot = dm_a(1) + dm_b(1)
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mu_val = mu_r_ct * dsqrt(dm_tot)
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tmp = 0.25d0 * mu_r_ct / dm_tot
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mu_der(1) = tmp * (grad_dm_a(1,1) + grad_dm_b(1,1))
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mu_der(2) = tmp * (grad_dm_a(2,1) + grad_dm_b(2,1))
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mu_der(3) = tmp * (grad_dm_a(3,1) + grad_dm_b(3,1))
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dm_tot = dm_a(1) + dm_b(1)
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tmp1 = dsqrt(dm_tot)
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tmp2 = mu_erf * dexp(-dm_tot)
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mu_val = mu_r_ct * tmp1 + tmp2
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mu_der = 0.d0
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if(dm_tot .lt. 1d-7) return
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tmp3 = 0.25d0 * mu_r_ct / tmp1 - 0.5d0 * tmp2
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mu_der(1) = tmp3 * (grad_dm_a(1,1) + grad_dm_b(1,1))
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mu_der(2) = tmp3 * (grad_dm_a(2,1) + grad_dm_b(2,1))
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mu_der(3) = tmp3 * (grad_dm_a(3,1) + grad_dm_b(3,1))
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elseif(j1b_type .eq. 201) then
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!
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! r = 0.5 (r1 + r2)
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!
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! mu[rho(r)] = alpha rho + mu0 exp(-rho)
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!
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! d mu[rho(r)] / dx1 = 0.5 d mu[rho(r)] / dx
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! d mu[rho(r)] / dx = [0.5 alpha / sqrt(rho) - mu0 exp(-rho)] (d rho(r) / dx)
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!
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PROVIDE mu_r_ct mu_erf
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r(1) = 0.5d0 * (r1(1) + r2(1))
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r(2) = 0.5d0 * (r1(2) + r2(2))
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r(3) = 0.5d0 * (r1(3) + r2(3))
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call density_and_grad_alpha_beta(r, dm_a, dm_b, grad_dm_a, grad_dm_b)
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dm_tot = dm_a(1) + dm_b(1)
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tmp2 = mu_erf * dexp(-dm_tot)
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mu_val = mu_r_ct * dm_tot + tmp2
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tmp3 = 0.5d0 * (mu_r_ct - tmp2)
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mu_der(1) = tmp3 * (grad_dm_a(1,1) + grad_dm_b(1,1))
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mu_der(2) = tmp3 * (grad_dm_a(2,1) + grad_dm_b(2,1))
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mu_der(3) = tmp3 * (grad_dm_a(3,1) + grad_dm_b(3,1))
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else
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@ -9,6 +9,10 @@ program print_tc_energy
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my_n_pt_a_grid = 50
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read_wf = .True.
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touch read_wf
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PROVIDE j1b_type
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print*, 'j1b_type = ', j1b_type
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touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
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call write_tc_energy
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end
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@ -176,7 +176,7 @@ default: 1.e-7
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type: logical
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doc: If |true|, the integrals of the three-body jastrow are computed with cycles
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interface: ezfio,provider,ocaml
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default: True
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default: Flase
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[thresh_biorthog_diag]
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type: Threshold
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