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https://github.com/QuantumPackage/qp2.git
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DUMP for TCHint added
This commit is contained in:
AbdAmmar
parent
6f0faaccdb
commit
bd8218a876
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@ -27,12 +27,13 @@ program debug_integ_jmu_modif
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! call test_int2_grad1_u12_ao()
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!
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! call test_grad12_j12()
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call test_tchint_rsdft()
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! call test_u12sq_j1bsq()
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! call test_u12_grad1_u12_j1b_grad1_j1b()
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! !call test_gradu_squared_u_ij_mu()
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!call test_vect_overlap_gauss_r12_ao()
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call test_vect_overlap_gauss_r12_ao_with1s()
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!call test_vect_overlap_gauss_r12_ao_with1s()
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end
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@ -473,6 +474,65 @@ end subroutine test_gradu_squared_u_ij_mu
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! ---
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subroutine test_tchint_rsdft()
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implicit none
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integer :: i, j, m, ipoint, jpoint
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double precision :: acc_ij, acc_tot, eps_ij, i_exc, i_num, normalz
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double precision :: x(3), y(3), dj_1(3), dj_2(3), dj_3(3)
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print*, ' test rsdft_jastrow ...'
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PROVIDE grad1_u12_num
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eps_ij = 1d-4
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acc_tot = 0.d0
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normalz = 0.d0
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do ipoint = 1, n_points_final_grid
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x(1) = final_grid_points(1,ipoint)
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x(2) = final_grid_points(2,ipoint)
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x(3) = final_grid_points(3,ipoint)
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do jpoint = 1, n_points_extra_final_grid
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y(1) = final_grid_points_extra(1,jpoint)
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y(2) = final_grid_points_extra(2,jpoint)
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y(3) = final_grid_points_extra(3,jpoint)
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dj_1(1) = grad1_u12_num(jpoint,ipoint,1)
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dj_1(2) = grad1_u12_num(jpoint,ipoint,2)
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dj_1(3) = grad1_u12_num(jpoint,ipoint,3)
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call get_tchint_rsdft_jastrow(x, y, dj_2)
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do m = 1, 3
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i_exc = dj_1(m)
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i_num = dj_2(m)
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acc_ij = dabs(i_exc - i_num)
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if(acc_ij .gt. eps_ij) then
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print *, ' problem on', ipoint, jpoint, m
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print *, ' x = ', x
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print *, ' y = ', y
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print *, ' exc, num, diff = ', i_exc, i_num, acc_ij
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call grad1_jmu_modif_num(x, y, dj_3)
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print *, ' check = ', dj_3(m)
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stop
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endif
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acc_tot += acc_ij
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normalz += dabs(i_exc)
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enddo
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enddo
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enddo
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print*, ' acc_tot = ', acc_tot
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print*, ' normalz = ', normalz
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return
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end subroutine test_tchint_rsdft
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! ---
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subroutine test_grad12_j12()
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implicit none
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@ -484,7 +544,7 @@ subroutine test_grad12_j12()
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PROVIDE grad12_j12
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eps_ij = 1d-3
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eps_ij = 1d-6
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acc_tot = 0.d0
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normalz = 0.d0
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@ -668,7 +668,7 @@ subroutine grad1_jmu_modif_num(r1, r2, grad)
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double precision, intent(in) :: r1(3), r2(3)
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double precision, intent(out) :: grad(3)
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double precision :: tmp0, tmp1, tmp2, tmp3, tmp4, grad_u12(3)
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double precision :: tmp0, tmp1, tmp2, grad_u12(3)
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double precision, external :: j12_mu
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double precision, external :: j1b_nucl
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@ -681,18 +681,93 @@ subroutine grad1_jmu_modif_num(r1, r2, grad)
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tmp0 = j1b_nucl(r1)
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tmp1 = j1b_nucl(r2)
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tmp2 = j12_mu(r1, r2)
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tmp3 = tmp0 * tmp1
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tmp4 = tmp2 * tmp1
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grad(1) = tmp3 * grad_u12(1) + tmp4 * grad_x_j1b_nucl_num(r1)
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grad(2) = tmp3 * grad_u12(2) + tmp4 * grad_y_j1b_nucl_num(r1)
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grad(3) = tmp3 * grad_u12(3) + tmp4 * grad_z_j1b_nucl_num(r1)
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grad(1) = (tmp0 * grad_u12(1) + tmp2 * grad_x_j1b_nucl_num(r1)) * tmp1
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grad(2) = (tmp0 * grad_u12(2) + tmp2 * grad_y_j1b_nucl_num(r1)) * tmp1
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grad(3) = (tmp0 * grad_u12(3) + tmp2 * grad_z_j1b_nucl_num(r1)) * tmp1
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return
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end subroutine grad1_jmu_modif_num
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! ---
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subroutine get_tchint_rsdft_jastrow(x, y, dj)
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implicit none
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double precision, intent(in) :: x(3), y(3)
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double precision, intent(out) :: dj(3)
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integer :: at
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double precision :: a, mu_tmp, inv_sq_pi_2
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double precision :: tmp_x, tmp_y, tmp_z, tmp
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double precision :: dx2, dy2, pos(3), dxy, dxy2
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double precision :: v1b_x, v1b_y
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double precision :: u2b, grad1_u2b(3), grad1_v1b(3)
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PROVIDE mu_erf
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inv_sq_pi_2 = 0.5d0 / dsqrt(dacos(-1.d0))
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dj = 0.d0
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! double precision, external :: j12_mu, j1b_nucl
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! v1b_x = j1b_nucl(x)
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! v1b_y = j1b_nucl(y)
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! call grad1_j1b_nucl(x, grad1_v1b)
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! u2b = j12_mu(x, y)
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! call grad1_j12_mu(x, y, grad1_u2b)
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! 1b terms
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v1b_x = 1.d0
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v1b_y = 1.d0
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tmp_x = 0.d0
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tmp_y = 0.d0
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tmp_z = 0.d0
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do at = 1, nucl_num
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a = j1b_pen(at)
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pos(1) = nucl_coord(at,1)
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pos(2) = nucl_coord(at,2)
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pos(3) = nucl_coord(at,3)
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dx2 = sum((x-pos)**2)
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dy2 = sum((y-pos)**2)
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tmp = dexp(-a*dx2) * a
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v1b_x = v1b_x - dexp(-a*dx2)
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v1b_y = v1b_y - dexp(-a*dy2)
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tmp_x = tmp_x + tmp * (x(1) - pos(1))
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tmp_y = tmp_y + tmp * (x(2) - pos(2))
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tmp_z = tmp_z + tmp * (x(3) - pos(3))
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end do
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grad1_v1b(1) = 2.d0 * tmp_x
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grad1_v1b(2) = 2.d0 * tmp_y
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grad1_v1b(3) = 2.d0 * tmp_z
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! 2b terms
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dxy2 = sum((x-y)**2)
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dxy = dsqrt(dxy2)
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mu_tmp = mu_erf * dxy
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u2b = 0.5d0 * dxy * (1.d0 - derf(mu_tmp)) - inv_sq_pi_2 * dexp(-mu_tmp*mu_tmp) / mu_erf
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if(dxy .lt. 1d-8) then
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grad1_u2b(1) = 0.d0
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grad1_u2b(2) = 0.d0
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grad1_u2b(3) = 0.d0
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else
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tmp = 0.5d0 * (1.d0 - derf(mu_tmp)) / dxy
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grad1_u2b(1) = tmp * (x(1) - y(1))
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grad1_u2b(2) = tmp * (x(2) - y(2))
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grad1_u2b(3) = tmp * (x(3) - y(3))
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endif
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dj(1) = (grad1_u2b(1) * v1b_x + u2b * grad1_v1b(1)) * v1b_y
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dj(2) = (grad1_u2b(2) * v1b_x + u2b * grad1_v1b(2)) * v1b_y
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dj(3) = (grad1_u2b(3) * v1b_x + u2b * grad1_v1b(3)) * v1b_y
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return
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end subroutine get_tchint_rsdft_jastrow
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! ---
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@ -70,6 +70,8 @@
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elseif((j1b_type .gt. 100) .and. (j1b_type .lt. 200)) then
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PROVIDE final_grid_points
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint, jpoint, r1, r2, v1b_r1, v1b_r2, u2b_r12, grad1_v1b, grad1_u2b, dx, dy, dz) &
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@ -8,6 +8,8 @@ program tc_bi_ortho
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my_grid_becke = .True.
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my_n_pt_r_grid = 30
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my_n_pt_a_grid = 50
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!my_n_pt_r_grid = 100
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!my_n_pt_a_grid = 170
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touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
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call ERI_dump()
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@ -21,26 +23,66 @@ end
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subroutine KMat_tilde_dump()
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implicit none
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integer :: i, j, k, l
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integer :: i, j, k, l
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integer :: isym, ms2, st, iii
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character(16) :: corb
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double precision :: t1, t2
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integer, allocatable :: orbsym(:)
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print *, ' generating FCIDUMP'
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call wall_time(t1)
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PROVIDE mo_bi_ortho_tc_two_e_chemist
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PROVIDE mo_bi_ortho_tc_one_e
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print *, ' Kmat_tilde in chem notation'
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isym = 1
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ms2 = elec_alpha_num - elec_beta_num
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st = 0
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iii = 0
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allocate(orbsym(mo_num))
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orbsym(1:mo_num) = 1
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open(33, file='FCIDUMP', action='write')
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write(33,'("&",a)') 'FCI'
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write(33,'(1x,a,"=",i0,",")') 'NORB', mo_num
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write(33,'(1x,a,"=",i0,",")') 'NELEC', elec_num
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write(33,'(1x,a,"=",i0,",")') 'MS2', ms2
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write(33,'(1x,a,"=",i0,",")') 'ISYM', isym
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write(corb,'(i0)') mo_num
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write(33,'(1x,a,"=",'//corb//'(i0,","))') 'ORBSYM', orbsym
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write(33,'(1x,a,"=",i0,",")') 'ST', st
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write(33,'(1x,a,"=",i0,",")') 'III', iii
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write(33,'(1x,a,"=",i0,",")') 'OCC', (elec_num-ms2)/2+ms2
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write(33,'(1x,a,"=",i0,",")') 'CLOSED', 2*elec_alpha_num
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write(33,'(1x,"/")')
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open(33, file='Kmat_tilde.dat', action='write')
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do l = 1, mo_num
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do k = 1, mo_num
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do j = 1, mo_num
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do i = 1, mo_num
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write(33, '(4(I4, 2X), 4X, E15.7)') i, j, k, l, mo_bi_ortho_tc_two_e_chemist(i,j,k,l)
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! TCHint convention
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!write(33, '(4(I4, 2X), 4X, E15.7)') i, j, k, l, mo_bi_ortho_tc_two_e_chemist(j,i,l,k)
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write(33, '(E15.7, 4X, 4(I4, 2X))') mo_bi_ortho_tc_two_e_chemist(j,i,l,k), i, j, k, l
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enddo
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enddo
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enddo
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enddo
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do j = 1, mo_num
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do i = 1, mo_num
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! TCHint convention
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write(33, '(E15.7, 4X, 4(I4, 2X))') mo_bi_ortho_tc_one_e(i,j), i, j, 0, 0
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enddo
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enddo
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close(33)
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deallocate(orbsym)
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call wall_time(t2)
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print *, ' end after (min)', (t2-t1)/60.d0
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return
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end subroutine KMat_tilde_dump
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@ -106,12 +148,15 @@ subroutine LMat_tilde_dump()
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implicit none
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integer :: i, j, k, l, m, n
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double precision :: integral
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double precision :: t1, t2
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PROVIDE mo_bi_ortho_tc_two_e_chemist
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print *, ' generating TCDUMP'
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call wall_time(t1)
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print *, ' Lmat_tilde in phys notation'
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PROVIDE mo_l_coef mo_r_coef
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open(33, file='Lmat_tilde.dat', action='write')
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open(33, file='TCDUMP', action='write')
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write(33, '(4X, I4)') mo_num
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do n = 1, mo_num
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do m = 1, mo_num
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do l = 1, mo_num
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@ -120,7 +165,12 @@ subroutine LMat_tilde_dump()
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do i = 1, mo_num
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! < i j k | -L | l m n > with a BI-ORTHONORMAL MOLECULAR ORBITALS
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call give_integrals_3_body_bi_ort(i, j, k, l, m, n, integral)
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write(33, '(6(I4, 2X), 4X, E15.7)') i, j, k, l, m, n, integral
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!write(33, '(6(I4, 2X), 4X, E15.7)') i, j, k, l, m, n, integral
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! TCHint convention
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if(dabs(integral).gt.1d-10) then
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write(33, '(E15.7, 4X, 6(I4, 2X))') -integral/3.d0, i, j, k, l, m, n
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!write(33, '(E15.7, 4X, 6(I4, 2X))') -integral/3.d0, l, m, n, i, j, k
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endif
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enddo
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enddo
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enddo
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@ -129,6 +179,9 @@ subroutine LMat_tilde_dump()
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enddo
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close(33)
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call wall_time(t2)
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print *, ' end after (min)', (t2-t1)/60.d0
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return
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end subroutine LMat_tilde_dump
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@ -8,11 +8,12 @@ program print_tc_energy
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print *, 'Hello world'
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my_grid_becke = .True.
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!my_n_pt_r_grid = 30
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!my_n_pt_a_grid = 50
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my_n_pt_r_grid = 100
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my_n_pt_a_grid = 170
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my_n_pt_r_grid = 30
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my_n_pt_a_grid = 50
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!my_n_pt_r_grid = 100
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!my_n_pt_a_grid = 170
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!my_n_pt_r_grid = 100
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!my_n_pt_a_grid = 266
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58
src/tc_scf/print_tcscf_energy.irp.f
Normal file
58
src/tc_scf/print_tcscf_energy.irp.f
Normal file
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@ -0,0 +1,58 @@
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program print_tcscf_energy
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BEGIN_DOC
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! TODO : Put the documentation of the program here
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END_DOC
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implicit none
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print *, 'Hello world'
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my_grid_becke = .True.
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!my_n_pt_r_grid = 30
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!my_n_pt_a_grid = 50
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my_n_pt_r_grid = 100
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my_n_pt_a_grid = 170
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!my_n_pt_r_grid = 100
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!my_n_pt_a_grid = 266
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touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
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call main()
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end
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! ---
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subroutine main()
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implicit none
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double precision :: etc_tot, etc_1e, etc_2e, etc_3e
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PROVIDE mu_erf
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PROVIDE j1b_type
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print*, ' mu_erf = ', mu_erf
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print*, ' j1b_type = ', j1b_type
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etc_tot = TC_HF_energy
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etc_1e = TC_HF_one_e_energy
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etc_2e = TC_HF_two_e_energy
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etc_3e = 0.d0
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if(three_body_h_tc) then
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!etc_3e = diag_three_elem_hf
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etc_3e = tcscf_energy_3e_naive
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endif
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print *, " E_TC = ", etc_tot
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print *, " E_1e = ", etc_1e
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print *, " E_2e = ", etc_2e
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print *, " E_3e = ", etc_3e
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return
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end subroutine main
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! ---
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@ -13,8 +13,13 @@ program tc_scf
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print *, ' starting ...'
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my_grid_becke = .True.
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my_n_pt_r_grid = 30
|
||||
my_n_pt_a_grid = 50
|
||||
|
||||
!my_n_pt_r_grid = 30
|
||||
!my_n_pt_a_grid = 50
|
||||
|
||||
my_n_pt_r_grid = 100
|
||||
my_n_pt_a_grid = 170
|
||||
|
||||
! my_n_pt_r_grid = 10 ! small grid for quick debug
|
||||
! my_n_pt_a_grid = 26 ! small grid for quick debug
|
||||
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||||
|
|
|
|||
80
src/tc_scf/tcscf_energy_naive.irp.f
Normal file
80
src/tc_scf/tcscf_energy_naive.irp.f
Normal file
|
|
@ -0,0 +1,80 @@
|
|||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [double precision, tcscf_energy_3e_naive]
|
||||
|
||||
implicit none
|
||||
integer :: i, j, k
|
||||
integer :: neu, ned, D(elec_num)
|
||||
integer :: ii, jj, kk
|
||||
integer :: si, sj, sk
|
||||
double precision :: I_ijk, I_jki, I_kij, I_jik, I_ikj, I_kji
|
||||
double precision :: I_tot
|
||||
|
||||
PROVIDE mo_l_coef mo_r_coef
|
||||
|
||||
neu = elec_alpha_num
|
||||
ned = elec_beta_num
|
||||
if (neu > 0) D(1:neu) = [(2*i-1, i = 1, neu)]
|
||||
if (ned > 0) D(neu+1:neu+ned) = [(2*i, i = 1, ned)]
|
||||
|
||||
!print*, "D = "
|
||||
!do i = 1, elec_num
|
||||
! ii = (D(i) - 1) / 2 + 1
|
||||
! si = mod(D(i), 2)
|
||||
! print*, i, D(i), ii, si
|
||||
!enddo
|
||||
|
||||
tcscf_energy_3e_naive = 0.d0
|
||||
|
||||
do i = 1, elec_num - 2
|
||||
ii = (D(i) - 1) / 2 + 1
|
||||
si = mod(D(i), 2)
|
||||
|
||||
do j = i + 1, elec_num - 1
|
||||
jj = (D(j) - 1) / 2 + 1
|
||||
sj = mod(D(j), 2)
|
||||
|
||||
do k = j + 1, elec_num
|
||||
kk = (D(k) - 1) / 2 + 1
|
||||
sk = mod(D(k), 2)
|
||||
|
||||
call give_integrals_3_body_bi_ort(ii, jj, kk, ii, jj, kk, I_ijk)
|
||||
I_tot = I_ijk
|
||||
|
||||
if(sj==si .and. sk==sj) then
|
||||
call give_integrals_3_body_bi_ort(ii, jj, kk, jj, kk, ii, I_jki)
|
||||
I_tot += I_jki
|
||||
endif
|
||||
|
||||
if(sk==si .and. si==sj) then
|
||||
call give_integrals_3_body_bi_ort(ii, jj, kk, kk, ii, jj, I_kij)
|
||||
I_tot += I_kij
|
||||
endif
|
||||
|
||||
if(sj==si) then
|
||||
call give_integrals_3_body_bi_ort(ii, jj, kk, jj, ii, kk, I_jik)
|
||||
I_tot -= I_jik
|
||||
endif
|
||||
|
||||
if(sk==sj) then
|
||||
call give_integrals_3_body_bi_ort(ii, jj, kk, ii, kk, jj, I_ikj)
|
||||
I_tot -= I_ikj
|
||||
endif
|
||||
|
||||
if(sk==si) then
|
||||
call give_integrals_3_body_bi_ort(ii, jj, kk, kk, jj, ii, I_kji)
|
||||
I_tot -= I_kji
|
||||
endif
|
||||
|
||||
tcscf_energy_3e_naive += I_tot
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
tcscf_energy_3e_naive = -tcscf_energy_3e_naive
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
|
|
@ -1,24 +1,32 @@
|
|||
|
||||
subroutine contrib_3e_diag_sss(i,j,k,integral)
|
||||
implicit none
|
||||
integer, intent(in) :: i,j,k
|
||||
BEGIN_DOC
|
||||
! returns the pure same spin contribution to diagonal matrix element of 3e term
|
||||
END_DOC
|
||||
double precision, intent(out) :: integral
|
||||
double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int, c_3_int, c_minus_3_int
|
||||
call give_integrals_3_body_bi_ort(i, k, j, i, k, j, direct_int )!!! < i k j | i k j >
|
||||
call give_integrals_3_body_bi_ort(i, k, j, j, i, k, c_3_int) ! < i k j | j i k >
|
||||
call give_integrals_3_body_bi_ort(i, k, j, k, j, i, c_minus_3_int)! < i k j | k j i >
|
||||
integral = direct_int + c_3_int + c_minus_3_int
|
||||
! negative terms :: exchange contrib
|
||||
call give_integrals_3_body_bi_ort(i, k, j, j, k, i, exch_13_int)!!! < i k j | j k i > : E_13
|
||||
call give_integrals_3_body_bi_ort(i, k, j, i, j, k, exch_23_int)!!! < i k j | i j k > : E_23
|
||||
call give_integrals_3_body_bi_ort(i, k, j, k, i, j, exch_12_int)!!! < i k j | k i j > : E_12
|
||||
integral += - exch_13_int - exch_23_int - exch_12_int
|
||||
integral = -integral
|
||||
subroutine contrib_3e_diag_sss(i, j, k, integral)
|
||||
|
||||
BEGIN_DOC
|
||||
! returns the pure same spin contribution to diagonal matrix element of 3e term
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer, intent(in) :: i, j, k
|
||||
double precision, intent(out) :: integral
|
||||
double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int, c_3_int, c_minus_3_int
|
||||
|
||||
call give_integrals_3_body_bi_ort(i, k, j, i, k, j, direct_int )!!! < i k j | i k j >
|
||||
call give_integrals_3_body_bi_ort(i, k, j, j, i, k, c_3_int) ! < i k j | j i k >
|
||||
call give_integrals_3_body_bi_ort(i, k, j, k, j, i, c_minus_3_int)! < i k j | k j i >
|
||||
integral = direct_int + c_3_int + c_minus_3_int
|
||||
|
||||
! negative terms :: exchange contrib
|
||||
call give_integrals_3_body_bi_ort(i, k, j, j, k, i, exch_13_int)!!! < i k j | j k i > : E_13
|
||||
call give_integrals_3_body_bi_ort(i, k, j, i, j, k, exch_23_int)!!! < i k j | i j k > : E_23
|
||||
call give_integrals_3_body_bi_ort(i, k, j, k, i, j, exch_12_int)!!! < i k j | k i j > : E_12
|
||||
|
||||
integral += - exch_13_int - exch_23_int - exch_12_int
|
||||
integral = -integral
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine contrib_3e_diag_soo(i,j,k,integral)
|
||||
implicit none
|
||||
integer, intent(in) :: i,j,k
|
||||
|
|
@ -51,23 +59,30 @@ subroutine give_aaa_contrib_bis(integral_aaa)
|
|||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine give_aaa_contrib(integral_aaa)
|
||||
implicit none
|
||||
double precision, intent(out) :: integral_aaa
|
||||
double precision :: integral
|
||||
integer :: i,j,k
|
||||
integral_aaa = 0.d0
|
||||
do i = 1, elec_alpha_num
|
||||
do j = 1, elec_alpha_num
|
||||
do k = 1, elec_alpha_num
|
||||
call contrib_3e_diag_sss(i,j,k,integral)
|
||||
integral_aaa += integral
|
||||
enddo
|
||||
|
||||
implicit none
|
||||
integer :: i, j, k
|
||||
double precision :: integral
|
||||
double precision, intent(out) :: integral_aaa
|
||||
|
||||
integral_aaa = 0.d0
|
||||
do i = 1, elec_alpha_num
|
||||
do j = 1, elec_alpha_num
|
||||
do k = 1, elec_alpha_num
|
||||
call contrib_3e_diag_sss(i, j, k, integral)
|
||||
integral_aaa += integral
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
integral_aaa *= 1.d0/6.d0
|
||||
integral_aaa *= 1.d0/6.d0
|
||||
|
||||
return
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine give_aab_contrib(integral_aab)
|
||||
implicit none
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user