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Code Issues Releases Wiki Activity

Fixed HF

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This commit is contained in:
Anthony Scemama 2018-11-14 15:51:43 +01:00
parent 487d538083
commit d9f4a27493
6 changed files with 157 additions and 148 deletions
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1
docs/source/index.rst
View File

@ -18,7 +18,6 @@ Quantum Package
intro/intro
intro/selected_ci
intro/requirements
intro/configure
intro/install

13
scripts/ezfio_interface/qp_convert_output_to_ezfio.py
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@ -61,14 +61,17 @@ def write_ezfio(res, filename):
# |_ | _ _ _|_ ._ _ ._ _
# |_ | (/_ (_ |_ | (_) | | _>
#
print "Electrons\t...\t",
ezfio.set_electrons_elec_alpha_num(res.num_alpha)
ezfio.set_electrons_elec_beta_num(res.num_beta)
print "OK"
#
# |\ | _ | _ o
# | \| |_| (_ | (/_ |
#
print "Nuclei\t\t...\t",
# ~#~#~#~ #
# I n i t #
# ~#~#~#~ #
@ -108,12 +111,14 @@ def write_ezfio(res, filename):
ezfio.set_nuclei_nucl_label(label)
ezfio.set_nuclei_nucl_coord(coord_x + coord_y + coord_z)
print "OK"
# _
# /\ _ _ |_) _. _ o _
# /--\ (_) _> |_) (_| _> | _>
#
print "AOS\t\t...\t",
# ~#~#~#~ #
# I n i t #
# ~#~#~#~ #
@ -183,11 +188,14 @@ def write_ezfio(res, filename):
ezfio.set_ao_basis_ao_expo(expo)
ezfio.set_ao_basis_ao_basis("Read by resultsFile")
print "OK"
# _
# |\/| _ _ |_) _. _ o _
# | | (_) _> |_) (_| _> | _>
#
print "MOS\t\t...\t",
# ~#~#~#~ #
# I n i t #
# ~#~#~#~ #
@ -261,7 +269,10 @@ def write_ezfio(res, filename):
ezfio.set_mo_basis_mo_tot_num(mo_tot_num)
ezfio.set_mo_basis_mo_occ(OccNum)
ezfio.set_mo_basis_mo_coef(MoMatrix)
print "OK"
print "Pseudos\t\t...\t",
try:
lmax = 0
nucl_charge_remove = []
@ -329,6 +340,8 @@ def write_ezfio(res, filename):
else:
ezfio.set_pseudo_do_pseudo(True)
print "OK"

246
src/Determinants/slater_rules.irp.f
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@ -532,47 +532,47 @@ subroutine i_H_j_s2(key_i,key_j,Nint,hij,s2)
integer :: spin
select case (degree)
case (2)
call get_double_excitation(key_i,key_j,exc,phase,Nint)
! Mono alpha, mono beta
if (exc(0,1,1) == 1) then
if ( (exc(1,1,1) == exc(1,2,2)).and.(exc(1,1,2) == exc(1,2,1)) ) then
s2 = -phase
endif
if(exc(1,1,1) == exc(1,2,2) )then
call get_double_excitation(key_i,key_j,exc,phase,Nint)
! Mono alpha, mono beta
if (exc(0,1,1) == 1) then
if ( (exc(1,1,1) == exc(1,2,2)).and.(exc(1,1,2) == exc(1,2,1)) ) then
s2 = -phase
endif
if(exc(1,1,1) == exc(1,2,2) )then
hij = phase * big_array_exchange_integrals(exc(1,1,1),exc(1,1,2),exc(1,2,1))
else if (exc(1,2,1) ==exc(1,1,2))then
else if (exc(1,2,1) ==exc(1,1,2))then
hij = phase * big_array_exchange_integrals(exc(1,2,1),exc(1,1,1),exc(1,2,2))
else
else
hij = phase*get_mo_bielec_integral( &
exc(1,1,1), &
exc(1,1,2), &
exc(1,2,1), &
exc(1,2,2) ,mo_integrals_map)
! Double alpha
else if (exc(0,1,1) == 2) then
hij = phase*(get_mo_bielec_integral( &
exc(1,1,1), &
exc(2,1,1), &
exc(1,2,1), &
exc(2,2,1) ,mo_integrals_map) - &
get_mo_bielec_integral( &
exc(1,1,1), &
exc(2,1,1), &
exc(2,2,1), &
exc(1,2,1) ,mo_integrals_map) )
! Double beta
else if (exc(0,1,2) == 2) then
hij = phase*(get_mo_bielec_integral( &
exc(1,1,2), &
exc(2,1,2), &
exc(1,2,2), &
exc(2,2,2) ,mo_integrals_map) - &
get_mo_bielec_integral( &
exc(1,1,2), &
exc(2,1,2), &
exc(2,2,2), &
exc(1,2,2) ,mo_integrals_map) )
endif
! Double alpha
else if (exc(0,1,1) == 2) then
hij = phase*(get_mo_bielec_integral( &
exc(1,1,1), &
exc(2,1,1), &
exc(1,2,1), &
exc(2,2,1) ,mo_integrals_map) - &
get_mo_bielec_integral( &
exc(1,1,1), &
exc(2,1,1), &
exc(2,2,1), &
exc(1,2,1) ,mo_integrals_map) )
! Double beta
else if (exc(0,1,2) == 2) then
hij = phase*(get_mo_bielec_integral( &
exc(1,1,2), &
exc(2,1,2), &
exc(1,2,2), &
exc(2,2,2) ,mo_integrals_map) - &
get_mo_bielec_integral( &
exc(1,1,2), &
exc(2,1,2), &
exc(2,2,2), &
exc(1,2,2) ,mo_integrals_map) )
endif
case (1)
call get_mono_excitation(key_i,key_j,exc,phase,Nint)
@ -634,44 +634,44 @@ subroutine i_H_j(key_i,key_j,Nint,hij)
integer :: spin
select case (degree)
case (2)
call get_double_excitation(key_i,key_j,exc,phase,Nint)
if (exc(0,1,1) == 1) then
! Mono alpha, mono beta
if(exc(1,1,1) == exc(1,2,2) )then
call get_double_excitation(key_i,key_j,exc,phase,Nint)
if (exc(0,1,1) == 1) then
! Mono alpha, mono beta
if(exc(1,1,1) == exc(1,2,2) )then
hij = phase * big_array_exchange_integrals(exc(1,1,1),exc(1,1,2),exc(1,2,1))
else if (exc(1,2,1) ==exc(1,1,2))then
else if (exc(1,2,1) ==exc(1,1,2))then
hij = phase * big_array_exchange_integrals(exc(1,2,1),exc(1,1,1),exc(1,2,2))
else
else
hij = phase*get_mo_bielec_integral( &
exc(1,1,1), &
exc(1,1,2), &
exc(1,2,1), &
exc(1,2,2) ,mo_integrals_map)
else if (exc(0,1,1) == 2) then
! Double alpha
hij = phase*(get_mo_bielec_integral( &
exc(1,1,1), &
exc(2,1,1), &
exc(1,2,1), &
exc(2,2,1) ,mo_integrals_map) - &
get_mo_bielec_integral( &
exc(1,1,1), &
exc(2,1,1), &
exc(2,2,1), &
exc(1,2,1) ,mo_integrals_map) )
else if (exc(0,1,2) == 2) then
! Double beta
hij = phase*(get_mo_bielec_integral( &
exc(1,1,2), &
exc(2,1,2), &
exc(1,2,2), &
exc(2,2,2) ,mo_integrals_map) - &
get_mo_bielec_integral( &
exc(1,1,2), &
exc(2,1,2), &
exc(2,2,2), &
exc(1,2,2) ,mo_integrals_map) )
endif
else if (exc(0,1,1) == 2) then
! Double alpha
hij = phase*(get_mo_bielec_integral( &
exc(1,1,1), &
exc(2,1,1), &
exc(1,2,1), &
exc(2,2,1) ,mo_integrals_map) - &
get_mo_bielec_integral( &
exc(1,1,1), &
exc(2,1,1), &
exc(2,2,1), &
exc(1,2,1) ,mo_integrals_map) )
else if (exc(0,1,2) == 2) then
! Double beta
hij = phase*(get_mo_bielec_integral( &
exc(1,1,2), &
exc(2,1,2), &
exc(1,2,2), &
exc(2,2,2) ,mo_integrals_map) - &
get_mo_bielec_integral( &
exc(1,1,2), &
exc(2,1,2), &
exc(2,2,2), &
exc(1,2,2) ,mo_integrals_map) )
endif
case (1)
call get_mono_excitation(key_i,key_j,exc,phase,Nint)
@ -731,39 +731,39 @@ subroutine i_H_j_phase_out(key_i,key_j,Nint,hij,phase,exc,degree)
call get_excitation_degree(key_i,key_j,degree,Nint)
select case (degree)
case (2)
call get_double_excitation(key_i,key_j,exc,phase,Nint)
if (exc(0,1,1) == 1) then
! Mono alpha, mono beta
hij = phase*get_mo_bielec_integral( &
exc(1,1,1), &
exc(1,1,2), &
exc(1,2,1), &
exc(1,2,2) ,mo_integrals_map)
else if (exc(0,1,1) == 2) then
! Double alpha
hij = phase*(get_mo_bielec_integral( &
exc(1,1,1), &
exc(2,1,1), &
exc(1,2,1), &
exc(2,2,1) ,mo_integrals_map) - &
get_mo_bielec_integral( &
exc(1,1,1), &
exc(2,1,1), &
exc(2,2,1), &
exc(1,2,1) ,mo_integrals_map) )
else if (exc(0,1,2) == 2) then
! Double beta
hij = phase*(get_mo_bielec_integral( &
exc(1,1,2), &
exc(2,1,2), &
exc(1,2,2), &
exc(2,2,2) ,mo_integrals_map) - &
get_mo_bielec_integral( &
exc(1,1,2), &
exc(2,1,2), &
exc(2,2,2), &
exc(1,2,2) ,mo_integrals_map) )
endif
call get_double_excitation(key_i,key_j,exc,phase,Nint)
if (exc(0,1,1) == 1) then
! Mono alpha, mono beta
hij = phase*get_mo_bielec_integral( &
exc(1,1,1), &
exc(1,1,2), &
exc(1,2,1), &
exc(1,2,2) ,mo_integrals_map)
else if (exc(0,1,1) == 2) then
! Double alpha
hij = phase*(get_mo_bielec_integral( &
exc(1,1,1), &
exc(2,1,1), &
exc(1,2,1), &
exc(2,2,1) ,mo_integrals_map) - &
get_mo_bielec_integral( &
exc(1,1,1), &
exc(2,1,1), &
exc(2,2,1), &
exc(1,2,1) ,mo_integrals_map) )
else if (exc(0,1,2) == 2) then
! Double beta
hij = phase*(get_mo_bielec_integral( &
exc(1,1,2), &
exc(2,1,2), &
exc(1,2,2), &
exc(2,2,2) ,mo_integrals_map) - &
get_mo_bielec_integral( &
exc(1,1,2), &
exc(2,1,2), &
exc(2,2,2), &
exc(1,2,2) ,mo_integrals_map) )
endif
case (1)
call get_mono_excitation(key_i,key_j,exc,phase,Nint)
!DIR$ FORCEINLINE
@ -3146,21 +3146,17 @@ subroutine i_H_j_double_spin(key_i,key_j,Nint,hij)
double precision, external :: get_mo_bielec_integral
PROVIDE big_array_exchange_integrals mo_bielec_integrals_in_map
if (zero_doubles) then
hij = 0.d0
else
call get_double_excitation_spin(key_i,key_j,exc,phase,Nint)
hij = phase*(get_mo_bielec_integral( &
exc(1,1), &
exc(2,1), &
exc(1,2), &
exc(2,2), mo_integrals_map) - &
get_mo_bielec_integral( &
exc(1,1), &
exc(2,1), &
exc(2,2), &
exc(1,2), mo_integrals_map) )
endif
call get_double_excitation_spin(key_i,key_j,exc,phase,Nint)
hij = phase*(get_mo_bielec_integral( &
exc(1,1), &
exc(2,1), &
exc(1,2), &
exc(2,2), mo_integrals_map) - &
get_mo_bielec_integral( &
exc(1,1), &
exc(2,1), &
exc(2,2), &
exc(1,2), mo_integrals_map) )
end
subroutine i_H_j_double_alpha_beta(key_i,key_j,Nint,hij)
@ -3179,23 +3175,19 @@ subroutine i_H_j_double_alpha_beta(key_i,key_j,Nint,hij)
PROVIDE big_array_exchange_integrals mo_bielec_integrals_in_map
if (zero_doubles) then
hij = 0.d0
call get_mono_excitation_spin(key_i(1,1),key_j(1,1),exc(0,1,1),phase,Nint)
call get_mono_excitation_spin(key_i(1,2),key_j(1,2),exc(0,1,2),phase2,Nint)
phase = phase*phase2
if (exc(1,1,1) == exc(1,2,2)) then
hij = phase * big_array_exchange_integrals(exc(1,1,1),exc(1,1,2),exc(1,2,1))
else if (exc(1,2,1) == exc(1,1,2)) then
hij = phase * big_array_exchange_integrals(exc(1,2,1),exc(1,1,1),exc(1,2,2))
else
call get_mono_excitation_spin(key_i(1,1),key_j(1,1),exc(0,1,1),phase,Nint)
call get_mono_excitation_spin(key_i(1,2),key_j(1,2),exc(0,1,2),phase2,Nint)
phase = phase*phase2
if (exc(1,1,1) == exc(1,2,2)) then
hij = phase * big_array_exchange_integrals(exc(1,1,1),exc(1,1,2),exc(1,2,1))
else if (exc(1,2,1) == exc(1,1,2)) then
hij = phase * big_array_exchange_integrals(exc(1,2,1),exc(1,1,1),exc(1,2,2))
else
hij = phase*get_mo_bielec_integral( &
exc(1,1,1), &
exc(1,1,2), &
exc(1,2,1), &
exc(1,2,2) ,mo_integrals_map)
endif
hij = phase*get_mo_bielec_integral( &
exc(1,1,1), &
exc(1,1,2), &
exc(1,2,1), &
exc(1,2,2) ,mo_integrals_map)
endif
end

5
src/Integrals_Bielec/mo_bi_integrals.irp.f
View File

@ -29,6 +29,11 @@ BEGIN_PROVIDER [ logical, mo_bielec_integrals_in_map ]
! If True, the map of MO bielectronic integrals is provided
END_DOC
! The following line avoids a subsequent crash when the memory used is more
! than half of the virtual memory, due to a fork in zcat when reading arrays
! with EZFIO
PROVIDE mo_class
mo_bielec_integrals_in_map = .True.
if (read_mo_integrals) then
print*,'Reading the MO integrals'

38
src/Selectors_full/selectors.irp.f
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@ -10,9 +10,9 @@ BEGIN_PROVIDER [ integer, N_det_selectors]
double precision :: norm, norm_max
call write_time(6)
N_det_selectors = N_det
if (threshold_selectors == 1.d0) then
return
endif
! if (threshold_selectors == 1.d0) then
! return
! endif
norm = 1.d0
do i=1,N_det
norm = norm - psi_average_norm_contrib_sorted(i)
@ -33,21 +33,21 @@ END_PROVIDER
END_DOC
integer :: i,k
if (threshold_selectors == 1.d0) then
do i=1,N_det_selectors
do k=1,N_int
psi_selectors(k,1,i) = psi_det(k,1,i)
psi_selectors(k,2,i) = psi_det(k,2,i)
enddo
enddo
do k=1,N_states
do i=1,N_det_selectors
psi_selectors_coef(i,k) = psi_coef(i,k)
enddo
enddo
else
! if (threshold_selectors == 1.d0) then
!
! do i=1,N_det_selectors
! do k=1,N_int
! psi_selectors(k,1,i) = psi_det(k,1,i)
! psi_selectors(k,2,i) = psi_det(k,2,i)
! enddo
! enddo
! do k=1,N_states
! do i=1,N_det_selectors
! psi_selectors_coef(i,k) = psi_coef(i,k)
! enddo
! enddo
!
! else
do i=1,N_det_selectors
do k=1,N_int
@ -61,7 +61,7 @@ END_PROVIDER
enddo
enddo
endif
! endif
END_PROVIDER

2
src/dummy/NEED
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@ -1 +1 @@
AO_Basis AO_one_e_integrals Bitmask CIS CISD Davidson DavidsonDressed DavidsonUndressed Determinants Dressing Electrons Ezfio_files FCI FourIdx Generators_CAS Generators_full Hartree_Fock Integrals_Bielec MO_Basis MOGuess MO_one_e_integrals MPI Nuclei Perturbation Pseudo Psiref_CAS Psiref_Utils Selectors_CASSD Selectors_full Selectors_no_sorted Selectors_Utils SingleRefMethod Utils ZMQ MRPT_Utils
AO_Basis AO_one_e_integrals Bitmask CIS CISD Davidson DavidsonDressed DavidsonUndressed Determinants Dressing Electrons Ezfio_files FCI FourIdx Generators_CAS Generators_full Hartree_Fock Integrals_Bielec MO_Basis MOGuess MO_one_e_integrals MPI Nuclei Perturbation Pseudo Psiref_CAS Psiref_Utils Selectors_CASSD Selectors_full Selectors_Utils SingleRefMethod Utils ZMQ MRPT_Utils