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Precision in HF energy

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This commit is contained in:
Yann Damour 2024-09-27 15:38:14 +02:00
parent 4f8e5e76bb
commit efcd7420ba
4 changed files with 21 additions and 16 deletions
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4
src/ccsd/ccsd_space_orb_sub.irp.f
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@ -154,14 +154,14 @@ subroutine run_ccsd_space_orb
allocate(all_err(nO*nV+nO*nO*nV*(nV*1_8),cc_diis_depth), all_t(nO*nV+nO*nO*nV*(nV*1_8),cc_diis_depth))
!$OMP PARALLEL PRIVATE(i,j) DEFAULT(SHARED)
!$OMP DO COLLAPSE(2)
do j=1,cc_diis_depth
!$OMP DO
do i=1, size(all_err,1)
all_err(i,j) = 0d0
all_t(i,j) = 0d0
enddo
!$OMP END DO NOWAIT
enddo
!$OMP END DO NOWAIT
!$OMP END PARALLEL
endif

14
src/hartree_fock/hf_energy.irp.f
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@ -19,16 +19,20 @@ END_PROVIDER
! Hartree-Fock energy containing the nuclear repulsion, and its one- and two-body components.
END_DOC
integer :: i,j
HF_energy = nuclear_repulsion
double precision :: tmp1, tmp2
HF_energy = 0.d0
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) )
tmp1 = 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) )
tmp2 = ao_one_e_integrals(i,j) * (SCF_density_matrix_ao_alpha(i,j) + SCF_density_matrix_ao_beta (i,j) )
HF_two_electron_energy += tmp1
HF_one_electron_energy += tmp2
HF_energy += tmp1 + tmp2
enddo
enddo
HF_energy += HF_two_electron_energy + HF_one_electron_energy
HF_energy += nuclear_repulsion
END_PROVIDER

8
src/mo_two_e_ints/mo_bi_integrals.irp.f
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@ -70,6 +70,10 @@ BEGIN_PROVIDER [ logical, mo_two_e_integrals_in_map ]
else
call add_integrals_to_map(full_ijkl_bitmask_4)
endif
double precision, external :: map_mb
print*,'Molecular integrals provided:'
print*,' Size of MO map ', map_mb(mo_integrals_map) ,'MB'
print*,' Number of MO integrals: ', mo_map_size
endif
call wall_time(wall_2)
@ -78,10 +82,6 @@ BEGIN_PROVIDER [ logical, mo_two_e_integrals_in_map ]
integer*8 :: get_mo_map_size, mo_map_size
mo_map_size = get_mo_map_size()
double precision, external :: map_mb
print*,'Molecular integrals provided:'
print*,' Size of MO map ', map_mb(mo_integrals_map) ,'MB'
print*,' Number of MO integrals: ', mo_map_size
print*,' cpu time :',cpu_2 - cpu_1, 's'
print*,' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1), ')'

11
src/scf_utils/fock_matrix.irp.f
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@ -253,17 +253,18 @@ BEGIN_PROVIDER [ double precision, SCF_energy ]
BEGIN_DOC
! Hartree-Fock energy
END_DOC
SCF_energy = nuclear_repulsion
integer :: i,j
SCF_energy = 0.d0
do j=1,ao_num
do i=1,ao_num
SCF_energy += 0.5d0 * ( &
SCF_energy += &
(ao_one_e_integrals(i,j) + Fock_matrix_ao_alpha(i,j) ) * SCF_density_matrix_ao_alpha(i,j) +&
(ao_one_e_integrals(i,j) + Fock_matrix_ao_beta (i,j) ) * SCF_density_matrix_ao_beta (i,j) )
(ao_one_e_integrals(i,j) + Fock_matrix_ao_beta (i,j) ) * SCF_density_matrix_ao_beta (i,j)
enddo
enddo
SCF_energy += extra_e_contrib_density
SCF_energy = 0.5d0 * SCF_energy + extra_e_contrib_density + nuclear_repulsion
END_PROVIDER