LCPQ/qp2
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable

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This commit is contained in:
Anthony Scemama 2023-02-16 09:28:54 +01:00
commit af120b30c5
5 changed files with 42 additions and 20 deletions
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2
external/qp2-dependencies vendored

@ -1 +1 @@
Subproject commit b8cd5815bce14c9b880e3c5ea3d5fc2652f5955c
Subproject commit f40bde0925808bbec0424b57bfcef1b26473a1c8

35
src/dft_utils_func/rho_ab_to_rho_tot.irp.f
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@ -66,10 +66,27 @@ subroutine v_rho_oc_to_v_rho_ab(v_rho_o,v_rho_c,v_rho_a,v_rho_b)
END_DOC
double precision, intent(in) :: v_rho_o,v_rho_c
double precision, intent(out) :: v_rho_a,v_rho_b
! print*,'in v_rho_oc_to_v_rho_ab'
! print*, v_rho_c , v_rho_o
v_rho_a = v_rho_c + v_rho_o
v_rho_b = v_rho_c - v_rho_o
end
subroutine v_grad_rho_ab_to_v_grad_rho_oc(v_grad_rho_a_2,v_grad_rho_b_2,v_grad_rho_a_b,v_grad_rho_o_2,v_grad_rho_c_2,v_grad_rho_o_c)
implicit none
double precision, intent(in) :: v_grad_rho_a_2,v_grad_rho_b_2,v_grad_rho_a_b
double precision, intent(out) :: v_grad_rho_o_2,v_grad_rho_c_2,v_grad_rho_o_c
BEGIN_DOC
! convert (v_grad_rho_a_2, v_grad_rho_b_2, v_grad_rho_a.grad_rho_b)
!
! to (v_grad_rho_c_2, v_grad_rho_o_2, v_grad_rho_o.grad_rho_c)
!
! rho_c = total density, rho_o spin density
END_DOC
v_grad_rho_c_2 = 0.25d0 * (v_grad_rho_a_2 + v_grad_rho_b_2 + v_grad_rho_a_b)
v_grad_rho_o_2 = 0.25d0 * (v_grad_rho_a_2 + v_grad_rho_b_2 - v_grad_rho_a_b)
v_grad_rho_o_c = 0.25d0 * (2d0 * v_grad_rho_a_2 - 2d0 * v_grad_rho_b_2 )
end
subroutine v_grad_rho_oc_to_v_grad_rho_ab(v_grad_rho_o_2,v_grad_rho_c_2,v_grad_rho_o_c,v_grad_rho_a_2,v_grad_rho_b_2,v_grad_rho_a_b)
@ -88,21 +105,3 @@ subroutine v_grad_rho_oc_to_v_grad_rho_ab(v_grad_rho_o_2,v_grad_rho_c_2,v_grad_r
v_grad_rho_a_b = -2d0 * v_grad_rho_o_2 + 2d0 * v_grad_rho_c_2
end

3
src/dft_utils_in_r/dm_in_r.irp.f
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@ -45,6 +45,8 @@
call density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r(r,dm_a,dm_b, dm_a_grad, dm_b_grad, aos_array, grad_aos_array)
! alpha/beta density
dm_a(istate) = max(dm_a(istate),1.d-12)
dm_b(istate) = max(dm_b(istate),1.d-12)
one_e_dm_and_grad_alpha_in_r(4,i,istate) = dm_a(istate)
one_e_dm_and_grad_beta_in_r(4,i,istate) = dm_b(istate)
@ -80,6 +82,7 @@
enddo
enddo
!$OMP END PARALLEL DO
print*,'density and gradients provided'
END_PROVIDER

2
src/tc_bi_ortho/slater_tc_opt_diag.irp.f
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@ -16,7 +16,7 @@
else
ref_tc_energy_3e = 0.d0
endif
ref_tc_energy_tot = ref_tc_energy_1e + ref_tc_energy_2e + ref_tc_energy_3e
ref_tc_energy_tot = ref_tc_energy_1e + ref_tc_energy_2e + ref_tc_energy_3e + nuclear_repulsion
END_PROVIDER
subroutine diag_htilde_mu_mat_fock_bi_ortho(Nint, det_in, hmono, htwoe, hthree, htot)

20
src/two_body_rdm/example.irp.f
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@ -17,6 +17,7 @@ subroutine routine_active_only
double precision :: wee_ab_st_av, rdm_ab_st_av
double precision :: wee_tot_st_av, rdm_tot_st_av,spin_trace
double precision :: wee_aa_st_av_2,wee_ab_st_av_2,wee_bb_st_av_2,wee_tot_st_av_2,wee_tot_st_av_3
double precision :: accu_aa, accu_bb, accu_ab, accu_tot
wee_ab = 0.d0
wee_bb = 0.d0
@ -64,14 +65,23 @@ subroutine routine_active_only
do istate = 1, N_states
!! PURE ACTIVE PART
!!
accu_aa = 0.d0
accu_bb = 0.d0
accu_ab = 0.d0
accu_tot = 0.d0
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, n_act_orb
jorb = list_act(j)
accu_bb += act_2_rdm_bb_mo(j,i,j,i,1)
accu_aa += act_2_rdm_aa_mo(j,i,j,i,1)
accu_ab += act_2_rdm_ab_mo(j,i,j,i,1)
accu_tot += act_2_rdm_spin_trace_mo(j,i,j,i,1)
do k = 1, n_act_orb
korb = list_act(k)
do l = 1, n_act_orb
lorb = list_act(l)
! 1 2 1 2 2 1 2 1
if(dabs(act_2_rdm_spin_trace_mo(i,j,k,l,istate) - act_2_rdm_spin_trace_mo(j,i,l,k,istate)).gt.1.d-10)then
print*,'Error in act_2_rdm_spin_trace_mo'
print*,"dabs(act_2_rdm_spin_trace_mo(i,j,k,l) - act_2_rdm_spin_trace_mo(j,i,l,k)).gt.1.d-10"
@ -79,6 +89,7 @@ subroutine routine_active_only
print*,act_2_rdm_spin_trace_mo(i,j,k,l,istate),act_2_rdm_spin_trace_mo(j,i,l,k,istate),dabs(act_2_rdm_spin_trace_mo(i,j,k,l,istate) - act_2_rdm_spin_trace_mo(j,i,l,k,istate))
endif
! 1 2 1 2 1 2 1 2
if(dabs(act_2_rdm_spin_trace_mo(i,j,k,l,istate) - act_2_rdm_spin_trace_mo(k,l,i,j,istate)).gt.1.d-10)then
print*,'Error in act_2_rdm_spin_trace_mo'
print*,"dabs(act_2_rdm_spin_trace_mo(i,j,k,l,istate) - act_2_rdm_spin_trace_mo(k,l,i,j,istate),istate).gt.1.d-10"
@ -131,6 +142,15 @@ subroutine routine_active_only
print*,'wee_tot = ',wee_tot(istate)
print*,'Full energy '
print*,'psi_energy_two_e(istate)= ',psi_energy_two_e(istate)
print*,'--------------------------'
print*,'accu_aa = ',accu_aa
print*,'N_a (N_a-1)/2 = ', elec_alpha_num*(elec_alpha_num-1)*0.5
print*,'accu_bb = ',accu_bb
print*,'N_b (N_b-1)/2 = ', elec_beta_num*(elec_beta_num-1)*0.5
print*,'accu_ab = ',accu_ab
print*,'N_a N_b = ', elec_beta_num*elec_alpha_num
print*,'accu_tot = ',accu_tot
print*,'Ne(Ne-1)/2 = ',(elec_num-1)*elec_num * 0.5
enddo
wee_aa_st_av = 0.d0
wee_bb_st_av = 0.d0