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Fix density matrices in SR correction

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This commit is contained in:
Anthony Scemama 2023-11-10 14:23:26 +01:00
parent adec973978
commit 36fda1d1bb
4 changed files with 14 additions and 54 deletions
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2
devel/sr_correction/alpha.irp.f
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@ -82,7 +82,7 @@ BEGIN_PROVIDER [ double precision, correction_alpha_0_r, (N_states) ]
correction_alpha_0_r(istate) = 0.d0
do l=1,mo_num
do k=1,mo_num
correction_alpha_0_r += c0 * ddot (mo_num*mo_num, full_occ_2_rdm_ab_mo(1,1,k,l,istate), 1, W_bar_mu(1,1,k,l), 1)
correction_alpha_0_r += c0 * ddot (mo_num*mo_num, full_occ_2_rdm_spin_trace_mo(1,1,k,l,istate), 1, W_bar_mu(1,1,k,l), 1)
enddo
enddo
enddo

4
devel/sr_correction/density_matrices.irp.f
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@ -10,7 +10,7 @@ BEGIN_PROVIDER [ double precision, two_e_dm_mo_singlet, (mo_num, mo_num, mo_num,
do k=1,mo_num
do j=1,mo_num
do i=1,mo_num
two_e_dm_mo_singlet(i,j,k,l,istate) = 0.5d0 * (full_occ_2_rdm_ab_mo(i,j,k,l,istate) + full_occ_2_rdm_ab_mo(i,j,l,k,istate))
two_e_dm_mo_singlet(i,j,k,l,istate) = 0.5d0 * (full_occ_2_rdm_spin_trace_mo(i,j,k,l,istate) + full_occ_2_rdm_spin_trace_mo(i,j,l,k,istate))
enddo
enddo
enddo
@ -30,7 +30,7 @@ BEGIN_PROVIDER [ double precision, two_e_dm_mo_triplet, (mo_num, mo_num, mo_num,
do k=1,mo_num
do j=1,mo_num
do i=1,mo_num
two_e_dm_mo_triplet(i,j,k,l,istate) = 0.5d0 * (full_occ_2_rdm_ab_mo(i,j,k,l,istate) - full_occ_2_rdm_ab_mo(i,j,l,k,istate))
two_e_dm_mo_triplet(i,j,k,l,istate) = 0.5d0 * (full_occ_2_rdm_spin_trace_mo(i,j,k,l,istate) - full_occ_2_rdm_spin_trace_mo(i,j,l,k,istate))
enddo
enddo
enddo

8
devel/sr_correction/energy_mu.irp.f
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@ -73,7 +73,7 @@ BEGIN_PROVIDER [ double precision, energy_mu, (N_states) ]
one_e += ddot(mo_num, one_e_dm_mo_alpha(1,l,istate), 1, mo_one_e_integrals(1,l), 1)
one_e += ddot(mo_num, one_e_dm_mo_beta (1,l,istate), 1, mo_one_e_integrals(1,l), 1)
do k=1,mo_num
two_e += 0.5d0 * ddot (mo_num*mo_num, full_occ_2_rdm_ab_mo(1,1,k,l,istate), 1, W_mu(1,1,k,l), 1)
two_e += 0.5d0 * ddot (mo_num*mo_num, full_occ_2_rdm_spin_trace_mo(1,1,k,l,istate), 1, W_mu(1,1,k,l), 1)
enddo
enddo
energy_mu(istate) = one_e + two_e + nuclear_repulsion
@ -95,7 +95,7 @@ BEGIN_PROVIDER [ double precision, correction_alpha_0, (N_states) ]
correction_alpha_0(istate) = 0.d0
do l=1,mo_num
do k=1,mo_num
correction_alpha_0(istate) += c0 * ddot (mo_num*mo_num, full_occ_2_rdm_ab_mo(1,1,k,l,istate), 1, W_bar_mu(1,1,k,l), 1)
correction_alpha_0(istate) += c0 * ddot (mo_num*mo_num, full_occ_2_rdm_spin_trace_mo(1,1,k,l,istate), 1, W_bar_mu(1,1,k,l), 1)
enddo
enddo
enddo
@ -142,7 +142,7 @@ BEGIN_PROVIDER [ double precision, correction_mu, (N_states) ]
correction_mu(istate) = 0.d0
do l=1,mo_num
do k=1,mo_num
correction_mu(istate) += c0 * ddot (mo_num*mo_num, full_occ_2_rdm_ab_mo(1,1,k,l,istate), 1, W_bar_mu(1,1,k,l), 1)
correction_mu(istate) += c0 * ddot (mo_num*mo_num, full_occ_2_rdm_spin_trace_mo(1,1,k,l,istate), 1, W_bar_mu(1,1,k,l), 1)
enddo
enddo
enddo
@ -163,7 +163,7 @@ BEGIN_PROVIDER [ double precision, correction_mu0, (N_states) ]
correction_mu0(istate) = 0.d0
do l=1,mo_num
do k=1,mo_num
correction_mu0(istate) += c0 * ddot (mo_num*mo_num, full_occ_2_rdm_ab_mo(1,1,k,l,istate), 1, W_bar_mu0(1,1,k,l), 1)
correction_mu0(istate) += c0 * ddot (mo_num*mo_num, full_occ_2_rdm_spin_trace_mo(1,1,k,l,istate), 1, W_bar_mu0(1,1,k,l), 1)
enddo
enddo
enddo

54
stable/qmcchem/pot_ao_pseudo_ints.irp.f
View File

@ -29,6 +29,8 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_grid, (ao_num,-pseudo_lmax:pseudo_l
enddo
ao_pseudo_grid = 0.d0
!$OMP PARALLEL DO DEFAULT(SHARED) &
!$OMP PRIVATE(j,k,c,l,i,a,n_a,g_a,m,y)
do j=1,pseudo_grid_size
do k=1,nucl_num
c(1:3) = nucl_coord(k,1:3)
@ -48,6 +50,7 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_grid, (ao_num,-pseudo_lmax:pseudo_l
enddo
enddo
enddo
!$OMP END PARALLEL DO
deallocate(r)
END_PROVIDER
@ -75,54 +78,11 @@ BEGIN_PROVIDER [ double precision, mo_pseudo_grid, (ao_num,-pseudo_lmax:pseudo_l
double precision :: y
double precision, allocatable :: r(:)
allocate (r(pseudo_grid_size))
dr = pseudo_grid_rmax/dble(pseudo_grid_size)
r(1) = 0.d0
do j=2,pseudo_grid_size
r(j) = r(j-1) + dr
enddo
mo_pseudo_grid = 0.d0
do n=1,pseudo_grid_size
do k=1,nucl_num
do l=0,pseudo_lmax
do m=-l,l
do i=1,ao_num
if (dabs(ao_pseudo_grid(i,m,l,k,n)) < 1.e-12) then
cycle
endif
do j=1,mo_num
mo_pseudo_grid(j,m,l,k,n) = mo_pseudo_grid(j,m,l,k,n) + &
ao_pseudo_grid(i,m,l,k,n) * mo_coef(i,j)
enddo
enddo
enddo
enddo
enddo
enddo
deallocate(r)
mo_pseudo_grid = 0.d0
call dgemm('T','N', mo_num, (2*pseudo_lmax+1)*(pseudo_lmax+1)*nucl_num*pseudo_grid_size, &
ao_num, 1.d0, mo_coef, size(mo_coef,1), ao_pseudo_grid, &
size(ao_pseudo_grid,1), 0.d0, mo_pseudo_grid, size(mo_pseudo_grid,1))
END_PROVIDER
double precision function test_pseudo_grid_ao(i,j)
implicit none
integer, intent(in) :: i,j
integer :: k,l,m,n
double precision :: r, dr,u
dr = pseudo_grid_rmax/dble(pseudo_grid_size)
test_pseudo_grid_ao = 0.d0
r = 0.d0
do k=1,pseudo_grid_size
do n=1,nucl_num
do l = 0,pseudo_lmax
u = pseudo_v_kl(n,l,1) * exp(-pseudo_dz_kl(n,l,1)*r*r)* r*r*dr
do m=-l,l
test_pseudo_grid_ao += ao_pseudo_grid(i,m,l,n,k) * ao_pseudo_grid(j,m,l,n,k) * u
enddo
enddo
enddo
r = r+dr
enddo
end