From 76ead1cdfb69cd23902cbe2257e1c8deddf16096 Mon Sep 17 00:00:00 2001 From: Emmanuel Giner LCT Date: Tue, 28 May 2019 19:31:47 +0200 Subject: [PATCH] added ec_lyp --- src/dft_utils_in_r/dm_in_r.irp.f | 95 ++++++++++++++++++++++++++ src/dft_utils_one_e/ec_lyp.irp.f | 111 +++++++++++++++++++++++++++++++ 2 files changed, 206 insertions(+) create mode 100644 src/dft_utils_one_e/ec_lyp.irp.f diff --git a/src/dft_utils_in_r/dm_in_r.irp.f b/src/dft_utils_in_r/dm_in_r.irp.f index 6a19fed0..f9be6951 100644 --- a/src/dft_utils_in_r/dm_in_r.irp.f +++ b/src/dft_utils_in_r/dm_in_r.irp.f @@ -109,6 +109,101 @@ end grad_dm_b *= 2.d0 end + + + subroutine density_and_grad_lapl_alpha_beta_and_all_aos_and_grad_aos_at_r(r,dm_a,dm_b, grad_dm_a, grad_dm_b, lapl_dm_a, lapl_dm_b, aos_array, grad_aos_array, lapl_aos_array) + implicit none + BEGIN_DOC +! input: +! +! * r(1) ==> r(1) = x, r(2) = y, r(3) = z +! +! output: +! +! * dm_a = alpha density evaluated at r +! * dm_b = beta density evaluated at r +! * aos_array(i) = ao(i) evaluated at r +! * grad_dm_a(1) = X gradient of the alpha density evaluated in r +! * grad_dm_a(1) = X gradient of the beta density evaluated in r +! * grad_aos_array(1) = X gradient of the aos(i) evaluated at r +! + END_DOC + double precision, intent(in) :: r(3) + double precision, intent(out) :: dm_a(N_states),dm_b(N_states) + double precision, intent(out) :: grad_dm_a(3,N_states),grad_dm_b(3,N_states) + double precision, intent(out) :: lapl_dm_a(3,N_states),lapl_dm_b(3,N_states) + double precision, intent(out) :: grad_aos_array(3,ao_num) + double precision, intent(out) :: lapl_aos_array(3,ao_num) + integer :: i,j,istate + double precision :: aos_array(ao_num),aos_array_bis(ao_num),u_dot_v + double precision :: aos_grad_array(ao_num,3), aos_grad_array_bis(ao_num,3) + double precision :: aos_lapl_array(ao_num,3) + + call give_all_aos_and_grad_and_lapl_at_r(r,aos_array,grad_aos_array,lapl_aos_array) + do i = 1, ao_num + do j = 1, 3 + aos_grad_array(i,j) = grad_aos_array(j,i) + aos_lapl_array(i,j) = lapl_aos_array(j,i) + enddo + enddo + + do istate = 1, N_states + ! alpha density + ! aos_array_bis = \rho_ao * aos_array + call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_array,1,0.d0,aos_array_bis,1) + dm_a(istate) = u_dot_v(aos_array,aos_array_bis,ao_num) + + ! grad_dm(1) = \sum_i aos_grad_array(i,1) * aos_array_bis(i) + grad_dm_a(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num) + grad_dm_a(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num) + grad_dm_a(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num) + + ! lapl_dm(1) = \sum_i aos_lapl_array(i,1) * aos_array_bis(i) + lapl_dm_a(1,istate) = 2.d0 * u_dot_v(aos_lapl_array(1,1),aos_array_bis,ao_num) + lapl_dm_a(2,istate) = 2.d0 * u_dot_v(aos_lapl_array(1,2),aos_array_bis,ao_num) + lapl_dm_a(3,istate) = 2.d0 * u_dot_v(aos_lapl_array(1,3),aos_array_bis,ao_num) + + ! aos_grad_array_bis(1) = \rho_ao * aos_grad_array(1) + call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_grad_array(1,1),1,0.d0,aos_grad_array_bis(1,1),1) + call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_grad_array(1,2),1,0.d0,aos_grad_array_bis(1,2),1) + call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_grad_array(1,3),1,0.d0,aos_grad_array_bis(1,3),1) + ! lapl_dm(1) += \sum_i aos_grad_array(i,1) * aos_grad_array_bis(i) + lapl_dm_a(1,istate) += 2.d0 * u_dot_v(aos_grad_array(1,1),aos_grad_array_bis,ao_num) + lapl_dm_a(2,istate) += 2.d0 * u_dot_v(aos_grad_array(1,2),aos_grad_array_bis,ao_num) + lapl_dm_a(3,istate) += 2.d0 * u_dot_v(aos_grad_array(1,3),aos_grad_array_bis,ao_num) + + + ! beta density + call dsymv('U',ao_num,1.d0,one_e_dm_beta_ao_for_dft(1,1,istate),size(one_e_dm_beta_ao_for_dft,1),aos_array,1,0.d0,aos_array_bis,1) + dm_b(istate) = u_dot_v(aos_array,aos_array_bis,ao_num) + + ! grad_dm(1) = \sum_i aos_grad_array(i,1) * aos_array_bis(i) + grad_dm_b(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num) + grad_dm_b(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num) + grad_dm_b(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num) + + ! lapl_dm(1) = \sum_i aos_lapl_array(i,1) * aos_array_bis(i) + lapl_dm_b(1,istate) = 2.d0 * u_dot_v(aos_lapl_array(1,1),aos_array_bis,ao_num) + lapl_dm_b(2,istate) = 2.d0 * u_dot_v(aos_lapl_array(1,2),aos_array_bis,ao_num) + lapl_dm_b(3,istate) = 2.d0 * u_dot_v(aos_lapl_array(1,3),aos_array_bis,ao_num) + + ! aos_grad_array_bis(1) = \rho_ao * aos_grad_array(1) + call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_grad_array(1,1),1,0.d0,aos_grad_array_bis(1,1),1) + call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_grad_array(1,2),1,0.d0,aos_grad_array_bis(1,2),1) + call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_grad_array(1,3),1,0.d0,aos_grad_array_bis(1,3),1) + ! lapl_dm(1) += \sum_i aos_grad_array(i,1) * aos_grad_array_bis(i) + lapl_dm_b(1,istate) += 2.d0 * u_dot_v(aos_grad_array(1,1),aos_grad_array_bis,ao_num) + lapl_dm_b(2,istate) += 2.d0 * u_dot_v(aos_grad_array(1,2),aos_grad_array_bis,ao_num) + lapl_dm_b(3,istate) += 2.d0 * u_dot_v(aos_grad_array(1,3),aos_grad_array_bis,ao_num) + enddo + grad_dm_a *= 2.d0 + grad_dm_b *= 2.d0 + + end + + + + subroutine dm_dft_alpha_beta_no_core_at_r(r,dm_a,dm_b) implicit none BEGIN_DOC diff --git a/src/dft_utils_one_e/ec_lyp.irp.f b/src/dft_utils_one_e/ec_lyp.irp.f new file mode 100644 index 00000000..fc8f93ae --- /dev/null +++ b/src/dft_utils_one_e/ec_lyp.irp.f @@ -0,0 +1,111 @@ +subroutine give_all_stuffs_in_r_for_lyp_88(r,rho,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_2) + implicit none + double precision, intent(in) :: r(3) + double precision, intent(out) :: rho_a(N_states),rho_b(N_states),grad_rho_a_2(N_states),grad_rho_b_2(N_states),grad_rho_2(N_states),rho(N_states) + double precision :: grad_rho_a(3,N_states),grad_rho_b(3,N_states),grad_rho_a_b(N_states) + double precision :: grad_aos_array(3,ao_num),aos_array(ao_num) + + call density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r(r,rho_a,rho_b, grad_rho_a, grad_rho_b, aos_array, grad_aos_array) + integer :: i,istate + rho = rho_a + rho_b + grad_rho_a_2 = 0.d0 + grad_rho_b_2 = 0.d0 + grad_rho_a_b = 0.d0 + do istate = 1, N_states + do i = 1, 3 + grad_rho_a_2(istate) += grad_rho_a(i,istate) * grad_rho_a(i,istate) + grad_rho_b_2(istate) += grad_rho_b(i,istate) * grad_rho_b(i,istate) + grad_rho_a_b(istate) += grad_rho_a(i,istate) * grad_rho_b(i,istate) + enddo + enddo + grad_rho_2 = grad_rho_a_2 + grad_rho_b_2 + 2.d0 * grad_rho_a_b + +end + + +double precision function ec_lyp_88(rho,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_2) + + implicit none + + BEGIN_DOC +! LYP functional of the Lee, Yan, Parr, Phys. Rev B 1988, Vol 37, page 785. +! The expression used is the one by Miehlich, Savin, Stoll, Preuss, CPL, 1989 which gets rid of the laplacian of the density + END_DOC + + include 'constants.include.F' + +! Input variables + + double precision, intent(in) :: rho,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_2 + +! Local variables + + double precision :: a,b,c,d,c_f,omega,delta + double precision :: rho_13,rho_inv_13,rho_83,rho_113,rho_inv_113,denom + double precision :: thr,huge_num + double precision :: cst_2_113,cst_8_3,rho_2,rho_a_2,rho_b_2 + double precision :: tmp1,tmp2,tmp3,tmp4 + double precision :: big1,big2,big3 + +! Output variables + + +! Constants of the LYP correlation functional + + a = 0.04918d0 + b = 0.132d0 + c = 0.2533d0 + d = 0.349d0 + + thr = 1d-15 + huge_num = 1.d0/thr + + rho_13 = rho**(1d0/3d0) + rho_113 = rho**(11d0/3d0) + + if(abs(rho_13) < thr) then + rho_inv_13 = huge_num + else + rho_inv_13 = 1.d0/rho_13 + endif + + if (abs(rho_113) < thr) then + rho_inv_113 = huge_num + else + rho_inv_113 = 1d0/rho_113 + endif + +! Useful quantities to predefine + + denom = 1d0/(1d0 + d*rho_inv_13) + omega = rho_inv_113*exp(-c*rho_inv_13)*denom + delta = c*rho_inv_13 + d*rho_inv_13*denom + c_f = 0.3d0*(3d0*pi*pi)**(2d0/3d0) + + rho_2 = rho *rho + rho_a_2 = rho_a*rho_a + rho_b_2 = rho_b*rho_b + + cst_2_113 = 2d0**(11d0/3d0) + cst_8_3 = 8d0/3d0 + + ! first term in the equation (2) of Preuss CPL, 1989 + + big1 = 4d0*denom*rho_a*rho_b/rho + + tmp1 = cst_2_113*c_f*(rho_a**cst_8_3 + rho_b**cst_8_3) + tmp2 = (47d0/18d0 - 7d0/18d0*delta)*grad_rho_2 + tmp3 = - (5d0/2d0 - 1.d0/18d0*delta)*(grad_rho_a_2 + grad_rho_b_2) + tmp4 = - (delta - 11d0)/9d0*(rho_a/rho*grad_rho_a_2 + rho_b/rho*grad_rho_b_2) + big2 = rho_a*rho_b*(tmp1 + tmp2 + tmp3 + tmp4) + + tmp1 = -2d0/3d0*rho_2*grad_rho_2 + tmp2 = grad_rho_b_2*(2d0/3d0*rho_2 - rho_a_2) + tmp3 = grad_rho_a_2*(2d0/3d0*rho_2 - rho_b_2) + big3 = tmp1 + tmp2 + tmp3 + + + ec_lyp_88 = -a*big1 -a*b*omega*big2 -a*b*omega*big3 + +end +