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Minor changes in Hartree-Fock
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@ -194,6 +194,7 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
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use map_module
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BEGIN_DOC
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! Map of Atomic integrals
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! i(r1) j(r2) 1/r12 k(r1) l(r2)
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END_DOC
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integer :: i,j,k,l
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@ -1,4 +1,4 @@
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BEGIN_PROVIDER [ double precision, Fock_matrix_mo, (mo_tot_num,mo_tot_num) ]
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BEGIN_PROVIDER [ double precision, Fock_matrix_mo, (mo_tot_num_align,mo_tot_num) ]
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&BEGIN_PROVIDER [ double precision, Fock_matrix_diag_mo, (mo_tot_num)]
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implicit none
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BEGIN_DOC
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@ -17,7 +17,6 @@
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!
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END_DOC
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integer :: i,j,n
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double precision :: get_mo_bielec_integral
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if (elec_alpha_num == elec_beta_num) then
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Fock_matrix_mo = Fock_matrix_alpha_mo
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else
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87
src/Hartree_Fock/HF_density_matrix_ao.irp.f
Normal file
87
src/Hartree_Fock/HF_density_matrix_ao.irp.f
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@ -0,0 +1,87 @@
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BEGIN_PROVIDER [ double precision, HF_density_matrix_ao_alpha, (ao_num_align,ao_num) ]
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&BEGIN_PROVIDER [ double precision, HF_density_matrix_ao_beta, (ao_num_align,ao_num) ]
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implicit none
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BEGIN_DOC
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! Alpha and Beta density matrix in the AO basis
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END_DOC
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integer :: i,j,k,l1,l2
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integer, allocatable :: mo_occ(:,:)
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allocate ( mo_occ(elec_alpha_num,2) )
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call bitstring_to_list( HF_bitmask(1,1), mo_occ(1,1), j, N_int)
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ASSERT ( j==elec_alpha_num )
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call bitstring_to_list( HF_bitmask(1,2), mo_occ(1,2), j, N_int)
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ASSERT ( j==elec_beta_num )
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do j=1,ao_num
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!DIR$ VECTOR ALIGNED
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do i=1,ao_num_align
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HF_density_matrix_ao_alpha(i,j) = 0.d0
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HF_density_matrix_ao_beta (i,j) = 0.d0
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enddo
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do k=1,elec_beta_num
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l1 = mo_occ(k,1)
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l2 = mo_occ(k,2)
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!DIR$ VECTOR ALIGNED
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do i=1,ao_num
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HF_density_matrix_ao_alpha(i,j) = HF_density_matrix_ao_alpha(i,j) +&
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mo_coef(i,l1) * mo_coef(j,l1)
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HF_density_matrix_ao_beta (i,j) = HF_density_matrix_ao_beta (i,j) +&
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mo_coef(i,l2) * mo_coef(j,l2)
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enddo
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enddo
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do k=elec_beta_num+1,elec_alpha_num
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l1 = mo_occ(k,1)
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!DIR$ VECTOR ALIGNED
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do i=1,ao_num
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HF_density_matrix_ao_alpha(i,j) = HF_density_matrix_ao_alpha(i,j) +&
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mo_coef(i,l1) * mo_coef(j,l1)
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enddo
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enddo
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enddo
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deallocate(mo_occ)
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, HF_density_matrix_ao, (ao_num_align,ao_num) ]
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implicit none
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BEGIN_DOC
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! Density matrix in the AO basis
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END_DOC
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integer :: i,j,k,l1,l2
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integer, allocatable :: mo_occ(:,:)
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allocate ( mo_occ(elec_alpha_num,2) )
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call bitstring_to_list( HF_bitmask(1,1), mo_occ(1,1), j, N_int)
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ASSERT ( j==elec_alpha_num )
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call bitstring_to_list( HF_bitmask(1,2), mo_occ(1,2), j, N_int)
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ASSERT ( j==elec_beta_num )
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do j=1,ao_num
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!DIR$ VECTOR ALIGNED
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do i=1,ao_num_align
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HF_density_matrix_ao(i,j) = 0.d0
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enddo
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do k=1,elec_beta_num
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l1 = mo_occ(k,1)
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l2 = mo_occ(k,2)
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!DIR$ VECTOR ALIGNED
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do i=1,ao_num
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HF_density_matrix_ao(i,j) = HF_density_matrix_ao(i,j) + &
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mo_coef(i,l1) * mo_coef(j,l1) + &
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mo_coef(i,l2) * mo_coef(j,l2)
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enddo
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enddo
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do k=elec_beta_num+1,elec_alpha_num
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l1 = mo_occ(k,1)
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!DIR$ VECTOR ALIGNED
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do i=1,ao_num
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HF_density_matrix_ao(i,j) = HF_density_matrix_ao(i,j) + &
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mo_coef(i,l1) * mo_coef(j,l1)
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enddo
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enddo
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enddo
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deallocate(mo_occ)
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END_PROVIDER
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@ -1,4 +1,6 @@
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hartree_fock
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thresh_scf double precision
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n_it_scf_max integer
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direct logical
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diis logical
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@ -34,3 +34,40 @@ BEGIN_PROVIDER [ integer ,n_it_scf_max]
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END_PROVIDER
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BEGIN_PROVIDER [ logical, do_direct_SCF ]
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implicit none
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BEGIN_DOC
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! If True, compute integrals on the fly
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END_DOC
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logical :: has
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PROVIDE ezfio_filename
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call ezfio_has_Hartree_Fock_direct(has)
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if (has) then
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call ezfio_get_Hartree_Fock_direct(do_direct_SCF)
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else
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do_direct_SCF = .False.
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call ezfio_set_Hartree_Fock_direct(do_direct_SCF)
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ logical, do_DIIS ]
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implicit none
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BEGIN_DOC
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! If True, compute integrals on the fly
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END_DOC
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logical :: has
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PROVIDE ezfio_filename
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call ezfio_has_Hartree_Fock_DIIS(has)
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if (has) then
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call ezfio_get_Hartree_Fock_DIIS(do_DIIS)
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else
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do_DIIS = .False.
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call ezfio_set_Hartree_Fock_DIIS(do_DIIS)
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endif
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END_PROVIDER
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@ -113,7 +113,7 @@ clean_links:
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endif
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LIB+=$(EZFIO) $(MKL)
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IRPF90+=$(patsubst %, -I %, $(INCLUDE_DIRS))
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IRPF90+=$(patsubst %, -I %, $(INCLUDE_DIRS)) $(IRPF90_FLAGS)
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irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile $(EZFIO) NEEDED_MODULES
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$(IRPF90)
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@ -119,3 +119,17 @@ BEGIN_PROVIDER [ double precision, ao_overlap_abs,(ao_num_align,ao_num) ]
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!$OMP END PARALLEL DO
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, ao_mono_elec_integral,(ao_num_align,ao_num)]
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implicit none
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integer :: i,j,n,l
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BEGIN_DOC
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! array of the mono electronic hamiltonian on the AOs basis
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! : sum of the kinetic and nuclear electronic potential
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END_DOC
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do j = 1, ao_num
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do i = 1, ao_num
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ao_mono_elec_integral(i,j) = ao_nucl_elec_integral(i,j) + ao_kinetic_integral(i,j)
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enddo
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enddo
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END_PROVIDER
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@ -39,8 +39,8 @@ BEGIN_PROVIDER [ double precision, mo_mono_elec_integral,(mo_tot_num_align,mo_to
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! array of the mono electronic hamiltonian on the MOs basis
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! : sum of the kinetic and nuclear electronic potential
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END_DOC
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do i = 1, mo_tot_num
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do j = 1, mo_tot_num
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do i = 1, mo_tot_num
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mo_mono_elec_integral(i,j) = mo_nucl_elec_integral(i,j) + mo_kinetic_integral(i,j)
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enddo
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enddo
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