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Merge branch 'master' into HF_accel

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This commit is contained in:
Anthony Scemama 2014-09-22 18:26:56 +02:00
commit de866cf780
1 changed files with 28 additions and 8 deletions
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36
src/Hartree_Fock/ref_bitmask.irp.f
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@ -1,5 +1,4 @@
BEGIN_PROVIDER [ double precision, ref_bitmask_energy ]
&BEGIN_PROVIDER [ double precision, mono_elec_ref_bitmask_energy ]
BEGIN_PROVIDER [ double precision, mono_elec_ref_bitmask_energy ]
&BEGIN_PROVIDER [ double precision, kinetic_ref_bitmask_energy ]
&BEGIN_PROVIDER [ double precision, nucl_elec_ref_bitmask_energy ]
&BEGIN_PROVIDER [ double precision, bi_elec_ref_bitmask_energy ]
@ -16,20 +15,17 @@
call bitstring_to_list(ref_bitmask(1,2), occ(1,2), i, N_int)
ref_bitmask_energy = 0.d0
mono_elec_ref_bitmask_energy = 0.d0
kinetic_ref_bitmask_energy = 0.d0
nucl_elec_ref_bitmask_energy = 0.d0
bi_elec_ref_bitmask_energy = 0.d0
do i = 1, elec_beta_num
ref_bitmask_energy += mo_mono_elec_integral(occ(i,1),occ(i,1)) + mo_mono_elec_integral(occ(i,2),occ(i,2))
kinetic_ref_bitmask_energy += mo_kinetic_integral(occ(i,1),occ(i,1)) + mo_kinetic_integral(occ(i,2),occ(i,2))
nucl_elec_ref_bitmask_energy += mo_nucl_elec_integral(occ(i,1),occ(i,1)) + mo_nucl_elec_integral(occ(i,2),occ(i,2))
enddo
do i = elec_beta_num+1,elec_alpha_num
ref_bitmask_energy += mo_mono_elec_integral(occ(i,1),occ(i,1))
kinetic_ref_bitmask_energy += mo_kinetic_integral(occ(i,1),occ(i,1))
nucl_elec_ref_bitmask_energy += mo_nucl_elec_integral(occ(i,1),occ(i,1))
enddo
@ -37,21 +33,45 @@
do j= 1, elec_alpha_num
do i = j+1, elec_alpha_num
bi_elec_ref_bitmask_energy += mo_bielec_integral_jj_anti(occ(i,1),occ(j,1))
ref_bitmask_energy += mo_bielec_integral_jj_anti(occ(i,1),occ(j,1))
enddo
enddo
do j= 1, elec_beta_num
do i = j+1, elec_beta_num
bi_elec_ref_bitmask_energy += mo_bielec_integral_jj_anti(occ(i,2),occ(j,2))
ref_bitmask_energy += mo_bielec_integral_jj_anti(occ(i,2),occ(j,2))
enddo
do i= 1, elec_alpha_num
bi_elec_ref_bitmask_energy += mo_bielec_integral_jj(occ(i,1),occ(j,2))
ref_bitmask_energy += mo_bielec_integral_jj(occ(i,1),occ(j,2))
enddo
enddo
mono_elec_ref_bitmask_energy = kinetic_ref_bitmask_energy + nucl_elec_ref_bitmask_energy
END_PROVIDER
BEGIN_PROVIDER [ double precision, ref_bitmask_energy ]
use bitmasks
implicit none
BEGIN_DOC
! Energy of the reference bitmask used in Slater rules
END_DOC
integer :: occ(N_int*bit_kind_size,2)
integer :: i,j
double precision :: ni,nj
call bitstring_to_list(ref_bitmask(1,1), occ(1,1), i, N_int)
call bitstring_to_list(ref_bitmask(1,2), occ(1,2), i, N_int)
ref_bitmask_energy = 0.d0
do j=1,ao_num
do i=1,ao_num
ref_bitmask_energy += 0.5d0 * ( &
(ao_mono_elec_integral(i,j) + Fock_matrix_alpha_ao(i,j) ) * HF_density_matrix_ao_alpha(i,j) + &
(ao_mono_elec_integral(i,j) + Fock_matrix_beta_ao (i,j) ) * HF_density_matrix_ao_beta (i,j) )
enddo
enddo
END_PROVIDER