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take transpose of density matrix for complex

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This commit is contained in:
Kevin Gasperich 2020-02-03 14:08:06 -06:00
parent 8b33c2b4b5
commit f4de811310
2 changed files with 35 additions and 9 deletions
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40
src/hartree_fock/hf_energy.irp.f
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@ -22,13 +22,39 @@ END_PROVIDER
HF_energy = nuclear_repulsion
HF_two_electron_energy = 0.d0
HF_one_electron_energy = 0.d0
do j=1,ao_num
do i=1,ao_num
HF_two_electron_energy += 0.5d0 * ( ao_two_e_integral_alpha(i,j) * SCF_density_matrix_ao_alpha(i,j) &
+ao_two_e_integral_beta(i,j) * SCF_density_matrix_ao_beta(i,j) )
HF_one_electron_energy += ao_one_e_integrals(i,j) * (SCF_density_matrix_ao_alpha(i,j) + SCF_density_matrix_ao_beta (i,j) )
enddo
enddo
if (is_periodic) then
complex*16 :: hf_1e_tmp, hf_2e_tmp
hf_1e_tmp = (0.d0,0.d0)
hf_2e_tmp = (0.d0,0.d0)
do j=1,ao_num
do i=1,ao_num
hf_2e_tmp += 0.5d0 * ( ao_two_e_integral_alpha_complex(i,j) * SCF_density_matrix_ao_alpha_complex(j,i) &
+ao_two_e_integral_beta_complex(i,j) * SCF_density_matrix_ao_beta_complex(j,i) )
hf_1e_tmp += ao_one_e_integrals_complex(i,j) * (SCF_density_matrix_ao_alpha_complex(j,i) &
+ SCF_density_matrix_ao_beta_complex (j,i) )
enddo
enddo
if (dabs(dimag(hf_2e_tmp)).gt.1.d-10) then
print*,'HF_2e energy should be real:',irp_here
stop -1
else
HF_two_electron_energy = dble(hf_2e_tmp)
endif
if (dabs(dimag(hf_1e_tmp)).gt.1.d-10) then
print*,'HF_1e energy should be real:',irp_here
stop -1
else
HF_one_electron_energy = dble(hf_1e_tmp)
endif
else
do j=1,ao_num
do i=1,ao_num
HF_two_electron_energy += 0.5d0 * ( ao_two_e_integral_alpha(i,j) * SCF_density_matrix_ao_alpha(i,j) &
+ao_two_e_integral_beta(i,j) * SCF_density_matrix_ao_beta(i,j) )
HF_one_electron_energy += ao_one_e_integrals(i,j) * (SCF_density_matrix_ao_alpha(i,j) + SCF_density_matrix_ao_beta (i,j) )
enddo
enddo
endif
HF_energy += HF_two_electron_energy + HF_one_electron_energy
END_PROVIDER

4
src/scf_utils/fock_matrix.irp.f
View File

@ -164,8 +164,8 @@ BEGIN_PROVIDER [ double precision, SCF_energy ]
do j=1,ao_num
do i=1,ao_num
scf_e_tmp += 0.5d0 * ( &
(ao_one_e_integrals_complex(i,j) + Fock_matrix_ao_alpha_complex(i,j) ) * SCF_density_matrix_ao_alpha_complex(i,j) +&
(ao_one_e_integrals_complex(i,j) + Fock_matrix_ao_beta_complex (i,j) ) * SCF_density_matrix_ao_beta_complex (i,j) )
(ao_one_e_integrals_complex(i,j) + Fock_matrix_ao_alpha_complex(i,j) ) * SCF_density_matrix_ao_alpha_complex(j,i) +&
(ao_one_e_integrals_complex(i,j) + Fock_matrix_ao_beta_complex (i,j) ) * SCF_density_matrix_ao_beta_complex (j,i) )
enddo
enddo
!TODO: add check for imaginary part? (should be zero)