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Code Issues Releases Wiki Activity

Renaming of modules

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This commit is contained in:
Anthony Scemama 2018-02-09 17:17:27 +01:00
parent ff4938bfde
commit 572639e632
33 changed files with 382 additions and 853 deletions
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2
plugins/All_singles/NEEDED_CHILDREN_MODULES
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Generators_restart Perturbation Properties Selectors_no_sorted Utils DavidsonUndressed
Generators_restart Perturbation Properties Selectors_no_sorted Utils Davidson

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plugins/CAS_SD_ZMQ/NEEDED_CHILDREN_MODULES
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Generators_CAS Perturbation Selectors_CASSD ZMQ DavidsonUndressed
Generators_CAS Perturbation Selectors_CASSD ZMQ Davidson

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plugins/CID/NEEDED_CHILDREN_MODULES
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Selectors_full SingleRefMethod DavidsonUndressed
Selectors_full SingleRefMethod Davidson

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plugins/CID_selected/NEEDED_CHILDREN_MODULES
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Perturbation CID DavidsonUndressed
Perturbation CID Davidson

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plugins/CIS/NEEDED_CHILDREN_MODULES
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Selectors_full SingleRefMethod DavidsonUndressed
Selectors_full SingleRefMethod Davidson

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plugins/CISD/NEEDED_CHILDREN_MODULES
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Selectors_full SingleRefMethod DavidsonUndressed
Selectors_full SingleRefMethod Davidson

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plugins/Casino/NEEDED_CHILDREN_MODULES
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Determinants DavidsonUndressed
Determinants Davidson

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plugins/Full_CI_ZMQ/NEEDED_CHILDREN_MODULES
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Perturbation Selectors_full Generators_full ZMQ FourIdx MPI DavidsonUndressed
Perturbation Selectors_full Generators_full ZMQ FourIdx MPI Davidson

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plugins/UndressedMethod/null_dressing_vector.irp.f
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BEGIN_PROVIDER [ double precision, dressing_column_h, (N_det,N_states) ]
&BEGIN_PROVIDER [ double precision, dressing_column_s, (N_det,N_states) ]
implicit none
BEGIN_DOC
! Null dressing vectors
END_DOC
dressing_column_h(:,:) = 0.d0
dressing_column_s(:,:) = 0.d0
END_PROVIDER

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plugins/mrcepa0/NEEDED_CHILDREN_MODULES
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Perturbation Selectors_full Generators_full Psiref_CAS MRCC_Utils ZMQ
Perturbation Selectors_full Generators_full Psiref_CAS MRCC_Utils ZMQ DavidsonDressed

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src/Davidson/NEEDED_CHILDREN_MODULES
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Determinants DavidsonDressed
Davidson_Utils

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src/Davidson/README.rst
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=================
DavidsonUndressed
=================
Module for main files with undressed Davidson
Needed Modules
==============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
.. image:: tree_dependency.png
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
Documentation
=============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
`ci_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L23>`_
Eigenvectors/values of the CI matrix
`ci_eigenvectors_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L24>`_
Eigenvectors/values of the CI matrix
`ci_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L22>`_
Eigenvectors/values of the CI matrix
`ci_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L2>`_
N_states lowest eigenvalues of the CI matrix
`davidson_collector <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L235>`_
Undocumented
`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/parameters.irp.f#L9>`_
True if the Davidson algorithm is converged
`davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/parameters.irp.f#L1>`_
Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
`davidson_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L1>`_
Davidson diagonalization.
.br
dets_in : bitmasks corresponding to determinants
.br
u_in : guess coefficients on the various states. Overwritten
on exit
.br
dim_in : leftmost dimension of u_in
.br
sze : Number of determinants
.br
N_st : Number of eigenstates
.br
iunit : Unit number for the I/O
.br
Initial guess vectors are not necessarily orthonormal
`davidson_diag_hjj <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L273>`_
Davidson diagonalization with specific diagonal elements of the H matrix
.br
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
.br
dets_in : bitmasks corresponding to determinants
.br
u_in : guess coefficients on the various states. Overwritten
on exit
.br
dim_in : leftmost dimension of u_in
.br
sze : Number of determinants
.br
N_st : Number of eigenstates
.br
N_st_diag : Number of states in which H is diagonalized
.br
iunit : Unit for the I/O
.br
Initial guess vectors are not necessarily orthonormal
`davidson_diag_hjj_sjj <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization_hs2.irp.f#L52>`_
Davidson diagonalization with specific diagonal elements of the H matrix
.br
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
.br
S2_out : Output : s^2
.br
dets_in : bitmasks corresponding to determinants
.br
u_in : guess coefficients on the various states. Overwritten
on exit
.br
dim_in : leftmost dimension of u_in
.br
sze : Number of determinants
.br
N_st : Number of eigenstates
.br
N_st_diag : Number of states in which H is diagonalized. Assumed > sze
.br
iunit : Unit for the I/O
.br
Initial guess vectors are not necessarily orthonormal
`davidson_diag_hs2 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization_hs2.irp.f#L1>`_
Davidson diagonalization.
.br
dets_in : bitmasks corresponding to determinants
.br
u_in : guess coefficients on the various states. Overwritten
on exit
.br
dim_in : leftmost dimension of u_in
.br
sze : Number of determinants
.br
N_st : Number of eigenstates
.br
iunit : Unit number for the I/O
.br
Initial guess vectors are not necessarily orthonormal
`davidson_pull_results <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L192>`_
Undocumented
`davidson_push_results <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L149>`_
Undocumented
`davidson_run_slave <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L22>`_
Undocumented
`davidson_slave <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_slave.irp.f#L1>`_
Undocumented
`davidson_slave_inproc <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L5>`_
Undocumented
`davidson_slave_tcp <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L13>`_
Undocumented
`davidson_slave_work <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L55>`_
Undocumented
`davidson_sze_max <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L6>`_
Number of micro-iterations before re-contracting
`det_inf <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L52>`_
Ordering function for determinants
`diag_and_save <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_restart_and_save_one_state.irp.f#L1>`_
Undocumented
`diagonalize_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L154>`_
Replace the coefficients of the CI states by the coefficients of the
eigenstates of the CI matrix
`disk_based_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L101>`_
If true, disk space is used to store the vectors
`distributed_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L44>`_
If true, use the distributed algorithm
`find_reference <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/find_reference.irp.f#L1>`_
Undocumented
`first_guess <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/guess_lowest_state.irp.f#L1>`_
Select all the determinants with the lowest energy as a starting point.
`h_s2_u_0_nstates <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0_old.irp.f#L231>`_
Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
.br
n : number of determinants
.br
H_jj : array of <j|H|j>
.br
S2_jj : array of <j|S^2|j>
`h_s2_u_0_nstates_openmp <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L11>`_
Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
.br
Assumes that the determinants are in psi_det
.br
istart, iend, ishift, istep are used in ZMQ parallelization.
`h_s2_u_0_nstates_openmp_work <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L65>`_
Computes v_t = H|u_t> and s_t = S^2 |u_t>
.br
Default should be 1,N_det,0,1
`h_s2_u_0_nstates_openmp_work_1 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f_template_454#L3>`_
Computes v_t = H|u_t> and s_t = S^2 |u_t>
.br
Default should be 1,N_det,0,1
`h_s2_u_0_nstates_openmp_work_2 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f_template_454#L357>`_
Computes v_t = H|u_t> and s_t = S^2 |u_t>
.br
Default should be 1,N_det,0,1
`h_s2_u_0_nstates_openmp_work_3 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f_template_454#L711>`_
Computes v_t = H|u_t> and s_t = S^2 |u_t>
.br
Default should be 1,N_det,0,1
`h_s2_u_0_nstates_openmp_work_4 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f_template_454#L1065>`_
Computes v_t = H|u_t> and s_t = S^2 |u_t>
.br
Default should be 1,N_det,0,1
`h_s2_u_0_nstates_openmp_work_n_int <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f_template_454#L1419>`_
Computes v_t = H|u_t> and s_t = S^2 |u_t>
.br
Default should be 1,N_det,0,1
`h_s2_u_0_nstates_test <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0_old.irp.f#L460>`_
Undocumented
`h_s2_u_0_nstates_zmq <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L275>`_
Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
.br
n : number of determinants
.br
H_jj : array of <j|H|j>
.br
S2_jj : array of <j|S^2|j>
`h_u_0_nstates <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0_old.irp.f#L2>`_
Computes v_0 = H|u_0>
.br
n : number of determinants
.br
H_jj : array of <j|H|j>
.br
`n_states_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L82>`_
Number of states to consider during the Davdison diagonalization
`nthreads_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L418>`_
Number of threads for Davdison
`print_h_matrix_restart <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/print_H_matrix_restart.irp.f#L1>`_
Undocumented
`provide_everything <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_slave.irp.f#L29>`_
Undocumented
`psi_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L1>`_
Energy of the current wave function
`routine <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/print_H_matrix_restart.irp.f#L9>`_
Undocumented
`sort_dets_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L219>`_
Uncodumented : TODO
`sort_dets_ab_v <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L149>`_
Uncodumented : TODO
`sort_dets_ba_v <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L120>`_
Uncodumented : TODO
`state_following <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L25>`_
If true, the states are re-ordered to match the input states
`tamiser <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L77>`_
Uncodumented : TODO
`threshold_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L63>`_
Thresholds of Davidson's algorithm
`u_0_h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization_hs2.irp.f#L447>`_
Computes e_0 = <u_0|H|u_0>/<u_0|u_0>
.br
n : number of determinants
.br

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src/Davidson/tree_dependency.png
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Davidson_Utils

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src/DavidsonDressed/diagonalization_hs2_dressed.irp.f
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@ -478,43 +478,3 @@ end
subroutine u_0_H_u_0(e_0,u_0,n,keys_tmp,Nint,N_st,sze)
use bitmasks
implicit none
BEGIN_DOC
! Computes e_0 = <u_0|H|u_0>/<u_0|u_0>
!
! n : number of determinants
!
END_DOC
integer, intent(in) :: n,Nint, N_st, sze
double precision, intent(out) :: e_0(N_st)
double precision, intent(inout) :: u_0(sze,N_st)
integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
double precision, allocatable :: v_0(:,:), s_0(:,:), u_1(:,:)
double precision :: u_dot_u,u_dot_v,diag_H_mat_elem
integer :: i,j
if ((sze > 100000).and.distributed_davidson) then
allocate (v_0(sze,N_states_diag),s_0(sze,N_states_diag), u_1(sze,N_states_diag))
u_1(1:sze,1:N_states) = u_0(1:sze,1:N_states)
u_1(1:sze,N_states+1:N_states_diag) = 0.d0
call H_S2_u_0_nstates_zmq(v_0,s_0,u_1,N_states_diag,sze)
deallocate(u_1)
else
allocate (v_0(sze,N_st),s_0(sze,N_st))
call H_S2_u_0_nstates_openmp(v_0,s_0,u_0,N_st,sze)
endif
double precision :: norm
do i=1,N_st
norm = u_dot_u(u_0(1,i),n)
if (norm /= 0.d0) then
e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)
else
e_0(i) = 0.d0
endif
enddo
deallocate (s_0, v_0)
end

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src/DavidsonUndressed/NEEDED_CHILDREN_MODULES
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Davidson UndressedMethod

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src/DavidsonUndressed/README.rst
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=================
DavidsonUndressed
=================
Module for main files with undressed Davidson
Needed Modules
==============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
Documentation
=============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.

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src/DavidsonUndressed/davidson_slave.irp.f
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program davidson_slave
use f77_zmq
implicit none
integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
double precision :: energy(N_states_diag)
character*(64) :: state
call provide_everything
call switch_qp_run_to_master
call omp_set_nested(.True.)
zmq_context = f77_zmq_ctx_new ()
zmq_state = 'davidson'
state = 'Waiting'
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
do
call wait_for_state(zmq_state,state)
if(trim(state) /= "davidson") exit
integer :: rc, i
print *, 'Davidson slave running'
call davidson_slave_tcp(i)
end do
end
subroutine provide_everything
PROVIDE mo_bielec_integrals_in_map psi_det_sorted_bit N_states_diag zmq_context ref_bitmask_energy
end subroutine

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src/DavidsonUndressed/diag_restart_save_all_states.irp.f
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program diag_and_save
implicit none
read_wf = .True.
touch read_wf
call routine
end
subroutine routine
implicit none
call diagonalize_CI
print*,'N_det = ',N_det
call save_wavefunction_general(N_det,N_states_diag,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted)
end

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src/DavidsonUndressed/diag_restart_save_lowest_state.irp.f
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program diag_and_save
implicit none
read_wf = .True.
touch read_wf
call routine
end
subroutine routine
implicit none
print*,'N_det = ',N_det
PROVIDE H_apply_buffer_allocated
if (s2_eig) then
call make_s2_eigenfunction
endif
call diagonalize_CI
integer :: igood_state
igood_state=1
double precision, allocatable :: psi_coef_tmp(:)
allocate(psi_coef_tmp(n_det))
integer :: i
do i = 1, N_det
psi_coef_tmp(i) = psi_coef(i,igood_state)
enddo
call save_wavefunction_general(N_det,1,psi_det,n_det,psi_coef_tmp)
deallocate(psi_coef_tmp)
end

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src/DavidsonUndressed/diag_restart_save_one_state.irp.f
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program diag_and_save
implicit none
read_wf = .True.
touch read_wf
call routine
end
subroutine routine
implicit none
print*,'N_det = ',N_det
call diagonalize_CI
write(*,*)'Which state would you like to save ?'
integer :: igood_state
read(5,*)igood_state
double precision, allocatable :: psi_coef_tmp(:)
allocate(psi_coef_tmp(n_det))
integer :: i
do i = 1, N_det
psi_coef_tmp(i) = psi_coef(i,igood_state)
enddo
call save_wavefunction_general(N_det,1,psi_det,n_det,psi_coef_tmp)
deallocate(psi_coef_tmp)
end

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src/DavidsonUndressed/guess_lowest_state.irp.f
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@ -1,162 +0,0 @@
program first_guess
use bitmasks
implicit none
BEGIN_DOC
! Select all the determinants with the lowest energy as a starting point.
END_DOC
integer :: i,j
double precision, allocatable :: orb_energy(:)
double precision :: E
integer, allocatable :: kept(:)
integer :: nelec_kept(2)
character :: occ_char, keep_char
PROVIDE H_apply_buffer_allocated psi_det
allocate (orb_energy(mo_tot_num), kept(0:mo_tot_num))
nelec_kept(1:2) = 0
kept(0) = 0
print *, 'Orbital energies'
print *, '================'
print *, ''
do i=1,mo_tot_num
keep_char = ' '
occ_char = '-'
orb_energy(i) = mo_mono_elec_integral(i,i)
do j=1,elec_beta_num
if (i==j) cycle
orb_energy(i) += mo_bielec_integral_jj_anti(i,j)
enddo
do j=1,elec_alpha_num
orb_energy(i) += mo_bielec_integral_jj(i,j)
enddo
if ( (orb_energy(i) > -.5d0).and.(orb_energy(i) < .1d0) ) then
kept(0) += 1
keep_char = 'X'
kept( kept(0) ) = i
if (i <= elec_beta_num) then
nelec_kept(2) += 1
endif
if (i <= elec_alpha_num) then
nelec_kept(1) += 1
endif
endif
if (i <= elec_alpha_num) then
if (i <= elec_beta_num) then
occ_char = '#'
else
occ_char = '+'
endif
endif
print '(I4, 3X, A, 3X, F10.6, 3X, A)', i, occ_char, orb_energy(i), keep_char
enddo
integer, allocatable :: list (:,:)
integer(bit_kind), allocatable :: string(:,:)
allocate ( list(N_int*bit_kind_size,2), string(N_int,2) )
string = ref_bitmask
call bitstring_to_list( string(1,1), list(1,1), elec_alpha_num, N_int)
call bitstring_to_list( string(1,2), list(1,2), elec_beta_num , N_int)
psi_det_alpha_unique(:,1) = string(:,1)
psi_det_beta_unique (:,1) = string(:,2)
N_det_alpha_unique = 1
N_det_beta_unique = 1
integer :: i1,i2,i3,i4,i5,i6,i7,i8,i9
psi_det_size = kept(0)**(nelec_kept(1)+nelec_kept(2))
print *, kept(0), nelec_kept(:)
call write_int(6,psi_det_size,'psi_det_size')
TOUCH psi_det_size
BEGIN_SHELL [ /usr/bin/python ]
template_alpha_ext = """
do %(i2)s = %(i1)s-1,1,-1
list(elec_alpha_num-%(i)d,1) = kept(%(i2)s)
call list_to_bitstring( string(1,1), list(1,1), elec_alpha_num, N_int)
"""
template_alpha = """
do %(i2)s = %(i1)s-1,1,-1
list(elec_alpha_num-%(i)d,1) = kept(%(i2)s)
call list_to_bitstring( string(1,1), list(1,1), elec_alpha_num, N_int)
N_det_alpha_unique += 1
psi_det_alpha_unique(:,N_det_alpha_unique) = string(:,1)
"""
template_beta_ext = """
do %(i2)s = %(i1)s-1,1,-1
list(elec_beta_num-%(i)d,2) = kept(%(i2)s)
call list_to_bitstring( string(1,2), list(1,2), elec_beta_num, N_int)
"""
template_beta = """
do %(i2)s = %(i1)s-1,1,-1
list(elec_beta_num-%(i)d,2) = kept(%(i2)s)
call list_to_bitstring( string(1,2), list(1,2), elec_beta_num, N_int)
N_det_beta_unique += 1
psi_det_beta_unique(:,N_det_beta_unique) = string(:,2)
"""
def write(template_ext,template,imax):
print "case(%d)"%(imax)
def aux(i2,i1,i,j):
if (i==imax-1):
print template%locals()
else:
print template_ext%locals()
i += 1
j -= 1
if (i != imax):
i1 = "i%d"%(i)
i2 = "i%d"%(i+1)
aux(i2,i1,i,j)
print "enddo"
i2 = "i1"
i1 = "kept(0)+1"
i = 0
aux(i2,i1,i,imax)
def main():
print """
select case (nelec_kept(1))
case(0)
continue
"""
for imax in range(1,10):
write(template_alpha_ext,template_alpha,imax)
print """
end select
select case (nelec_kept(2))
case(0)
continue
"""
for imax in range(1,10):
write(template_beta_ext,template_beta,imax)
print "end select"
main()
END_SHELL
TOUCH N_det_alpha_unique N_det_beta_unique psi_det_alpha_unique psi_det_beta_unique
call create_wf_of_psi_bilinear_matrix(.False.)
call diagonalize_ci
j= N_det
do i=1,N_det
if (psi_average_norm_contrib_sorted(i) < 1.d-6) then
j = i-1
exit
endif
! call debug_det(psi_det_sorted(1,1,i),N_int)
enddo
call save_wavefunction_general(j,N_states,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted)
deallocate(orb_energy, kept, list, string)
end

176
src/DavidsonUndressed/print_H_matrix_restart.irp.f
View File

@ -1,176 +0,0 @@
program print_H_matrix_restart
implicit none
read_wf = .True.
touch read_wf
call routine
end
subroutine routine
use bitmasks
implicit none
integer :: i,j
integer, allocatable :: H_matrix_degree(:,:)
double precision, allocatable :: H_matrix_phase(:,:)
integer :: degree
integer(bit_kind), allocatable :: keys_tmp(:,:,:)
allocate(keys_tmp(N_int,2,N_det))
do i = 1, N_det
print*,''
call debug_det(psi_det(1,1,i),N_int)
do j = 1, N_int
keys_tmp(j,1,i) = psi_det(j,1,i)
keys_tmp(j,2,i) = psi_det(j,2,i)
enddo
enddo
if(N_det.ge.10000)then
print*,'Warning !!!'
print*,'Number of determinants is ',N_det
print*,'It means that the H matrix will be enormous !'
print*,'stoppping ..'
stop
endif
print*,''
print*,'Determinants '
do i = 1, N_det
enddo
allocate(H_matrix_degree(N_det,N_det),H_matrix_phase(N_det,N_det))
integer :: exc(0:2,2,2)
double precision :: phase
do i = 1, N_det
do j = i, N_det
call get_excitation_degree(psi_det(1,1,i),psi_det(1,1,j),degree,N_int)
H_matrix_degree(i,j) = degree
H_matrix_degree(j,i) = degree
phase = 0.d0
if(degree==1.or.degree==2)then
call get_excitation(psi_det(1,1,i),psi_det(1,1,j),exc,degree,phase,N_int)
endif
H_matrix_phase(i,j) = phase
H_matrix_phase(j,i) = phase
enddo
enddo
print*,'H matrix '
double precision :: ref_h_matrix,s2
ref_h_matrix = H_matrix_all_dets(1,1)
print*,'HF like determinant energy = ',ref_bitmask_energy+nuclear_repulsion
print*,'Ref element of H_matrix = ',ref_h_matrix+nuclear_repulsion
print*,'Printing the H matrix ...'
print*,''
print*,''
!do i = 1, N_det
! H_matrix_all_dets(i,i) -= ref_h_matrix
!enddo
do i = 1, N_det
H_matrix_all_dets(i,i) += nuclear_repulsion
enddo
!do i = 5,N_det
! H_matrix_all_dets(i,3) = 0.d0
! H_matrix_all_dets(3,i) = 0.d0
! H_matrix_all_dets(i,4) = 0.d0
! H_matrix_all_dets(4,i) = 0.d0
!enddo
do i = 1, N_det
write(*,'(I3,X,A3,1000(F16.7))')i,' | ',H_matrix_all_dets(i,:)
enddo
print*,''
print*,''
print*,''
print*,'Printing the degree of excitations within the H matrix'
print*,''
print*,''
do i = 1, N_det
write(*,'(I3,X,A3,X,1000(I1,X))')i,' | ',H_matrix_degree(i,:)
enddo
print*,''
print*,''
print*,'Printing the phase of the Hamiltonian matrix elements '
print*,''
print*,''
do i = 1, N_det
write(*,'(I3,X,A3,X,1000(F3.0,X))')i,' | ',H_matrix_phase(i,:)
enddo
print*,''
double precision, allocatable :: eigenvectors(:,:), eigenvalues(:)
double precision, allocatable :: s2_eigvalues(:)
allocate (eigenvectors(size(H_matrix_all_dets,1),N_det))
allocate (eigenvalues(N_det),s2_eigvalues(N_det))
call lapack_diag(eigenvalues,eigenvectors, &
H_matrix_all_dets,size(H_matrix_all_dets,1),N_det)
print*,'Two first eigenvectors '
call u_0_S2_u_0(s2_eigvalues,eigenvectors,n_det,keys_tmp,N_int,N_det,size(eigenvectors,1))
do j =1, N_states
print*,'s2 = ',s2_eigvalues(j)
print*,'e = ',eigenvalues(j)
print*,'coefs : '
do i = 1, N_det
print*,'i = ',i,eigenvectors(i,j)
enddo
if(j>1)then
print*,'Delta E(H) = ',eigenvalues(1) - eigenvalues(j)
print*,'Delta E(eV) = ',(eigenvalues(1) - eigenvalues(j))*27.2114d0
endif
enddo
double precision :: get_mo_bielec_integral,k_a_iv,k_b_iv
integer :: h1,p1,h2,p2
h1 = 10
p1 = 16
h2 = 14
p2 = 14
!h1 = 1
!p1 = 4
!h2 = 2
!p2 = 2
k_a_iv = get_mo_bielec_integral(h1,h2,p2,p1,mo_integrals_map)
h2 = 15
p2 = 15
k_b_iv = get_mo_bielec_integral(h1,h2,p2,p1,mo_integrals_map)
print*,'k_a_iv = ',k_a_iv
print*,'k_b_iv = ',k_b_iv
double precision :: k_av,k_bv,k_ai,k_bi
h1 = 16
p1 = 14
h2 = 14
p2 = 16
k_av = get_mo_bielec_integral(h1,h2,p1,p2,mo_integrals_map)
h1 = 16
p1 = 15
h2 = 15
p2 = 16
k_bv = get_mo_bielec_integral(h1,h2,p1,p2,mo_integrals_map)
h1 = 10
p1 = 14
h2 = 14
p2 = 10
k_ai = get_mo_bielec_integral(h1,h2,p1,p2,mo_integrals_map)
h1 = 10
p1 = 15
h2 = 15
p2 = 10
k_bi = get_mo_bielec_integral(h1,h2,p1,p2,mo_integrals_map)
print*,'k_av, k_bv = ',k_av,k_bv
print*,'k_ai, k_bi = ',k_ai,k_bi
double precision :: k_iv
h1 = 10
p1 = 16
h2 = 16
p2 = 10
k_iv = get_mo_bielec_integral(h1,h2,p1,p2,mo_integrals_map)
print*,'k_iv = ',k_iv
end

22
src/DavidsonUndressed/print_energy.irp.f
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@ -1,22 +0,0 @@
program print_energy
implicit none
read_wf = .true.
touch read_wf
call routine
end
subroutine routine
implicit none
integer :: i,j
double precision :: accu,hij
print*, 'psi_energy = ',psi_energy + nuclear_repulsion
accu = 0.d0
! do i = 1,N_det
! do j = 1,N_det
! call i_H_j(psi_det(1,1,j),psi_det(1,1,i),N_int,hij)
! accu += psi_coef(i,1) * psi_coef(j,1) * hij
! enddo
! enddo
! print*, 'accu = ',accu + nuclear_repulsion
end

0
src/Davidson/EZFIO.cfg → src/Davidson_Utils/EZFIO.cfg
View File

1
src/Davidson_Utils/NEEDED_CHILDREN_MODULES Normal file
View File

@ -0,0 +1 @@
Determinants

324
src/Davidson_Utils/README.rst Normal file
View File

@ -0,0 +1,324 @@
Abstract module for Davidson diagonalization.
Needed Modules
==============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
.. image:: tree_dependency.png
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
Documentation
=============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
`ci_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L23>`_
Eigenvectors/values of the CI matrix
`ci_eigenvectors_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L24>`_
Eigenvectors/values of the CI matrix
`ci_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L22>`_
Eigenvectors/values of the CI matrix
`ci_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L2>`_
N_states lowest eigenvalues of the CI matrix
`davidson_collector <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L235>`_
Undocumented
`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/parameters.irp.f#L9>`_
True if the Davidson algorithm is converged
`davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/parameters.irp.f#L1>`_
Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
`davidson_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L1>`_
Davidson diagonalization.
.br
dets_in : bitmasks corresponding to determinants
.br
u_in : guess coefficients on the various states. Overwritten
on exit
.br
dim_in : leftmost dimension of u_in
.br
sze : Number of determinants
.br
N_st : Number of eigenstates
.br
iunit : Unit number for the I/O
.br
Initial guess vectors are not necessarily orthonormal
`davidson_diag_hjj <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L273>`_
Davidson diagonalization with specific diagonal elements of the H matrix
.br
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
.br
dets_in : bitmasks corresponding to determinants
.br
u_in : guess coefficients on the various states. Overwritten
on exit
.br
dim_in : leftmost dimension of u_in
.br
sze : Number of determinants
.br
N_st : Number of eigenstates
.br
N_st_diag : Number of states in which H is diagonalized
.br
iunit : Unit for the I/O
.br
Initial guess vectors are not necessarily orthonormal
`davidson_diag_hjj_sjj <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization_hs2.irp.f#L52>`_
Davidson diagonalization with specific diagonal elements of the H matrix
.br
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
.br
S2_out : Output : s^2
.br
dets_in : bitmasks corresponding to determinants
.br
u_in : guess coefficients on the various states. Overwritten
on exit
.br
dim_in : leftmost dimension of u_in
.br
sze : Number of determinants
.br
N_st : Number of eigenstates
.br
N_st_diag : Number of states in which H is diagonalized. Assumed > sze
.br
iunit : Unit for the I/O
.br
Initial guess vectors are not necessarily orthonormal
`davidson_diag_hs2 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization_hs2.irp.f#L1>`_
Davidson diagonalization.
.br
dets_in : bitmasks corresponding to determinants
.br
u_in : guess coefficients on the various states. Overwritten
on exit
.br
dim_in : leftmost dimension of u_in
.br
sze : Number of determinants
.br
N_st : Number of eigenstates
.br
iunit : Unit number for the I/O
.br
Initial guess vectors are not necessarily orthonormal
`davidson_pull_results <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L192>`_
Undocumented
`davidson_push_results <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L149>`_
Undocumented
`davidson_run_slave <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L22>`_
Undocumented
`davidson_slave <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_slave.irp.f#L1>`_
Undocumented
`davidson_slave_inproc <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L5>`_
Undocumented
`davidson_slave_tcp <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L13>`_
Undocumented
`davidson_slave_work <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L55>`_
Undocumented
`davidson_sze_max <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L6>`_
Number of micro-iterations before re-contracting
`det_inf <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L52>`_
Ordering function for determinants
`diag_and_save <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_restart_and_save_one_state.irp.f#L1>`_
Undocumented
`diagonalize_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L154>`_
Replace the coefficients of the CI states by the coefficients of the
eigenstates of the CI matrix
`disk_based_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L101>`_
If true, disk space is used to store the vectors
`distributed_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L44>`_
If true, use the distributed algorithm
`find_reference <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/find_reference.irp.f#L1>`_
Undocumented
`first_guess <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/guess_lowest_state.irp.f#L1>`_
Select all the determinants with the lowest energy as a starting point.
`h_s2_u_0_nstates <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0_old.irp.f#L231>`_
Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
.br
n : number of determinants
.br
H_jj : array of <j|H|j>
.br
S2_jj : array of <j|S^2|j>
`h_s2_u_0_nstates_openmp <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L11>`_
Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
.br
Assumes that the determinants are in psi_det
.br
istart, iend, ishift, istep are used in ZMQ parallelization.
`h_s2_u_0_nstates_openmp_work <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L65>`_
Computes v_t = H|u_t> and s_t = S^2 |u_t>
.br
Default should be 1,N_det,0,1
`h_s2_u_0_nstates_openmp_work_1 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f_template_454#L3>`_
Computes v_t = H|u_t> and s_t = S^2 |u_t>
.br
Default should be 1,N_det,0,1
`h_s2_u_0_nstates_openmp_work_2 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f_template_454#L357>`_
Computes v_t = H|u_t> and s_t = S^2 |u_t>
.br
Default should be 1,N_det,0,1
`h_s2_u_0_nstates_openmp_work_3 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f_template_454#L711>`_
Computes v_t = H|u_t> and s_t = S^2 |u_t>
.br
Default should be 1,N_det,0,1
`h_s2_u_0_nstates_openmp_work_4 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f_template_454#L1065>`_
Computes v_t = H|u_t> and s_t = S^2 |u_t>
.br
Default should be 1,N_det,0,1
`h_s2_u_0_nstates_openmp_work_n_int <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f_template_454#L1419>`_
Computes v_t = H|u_t> and s_t = S^2 |u_t>
.br
Default should be 1,N_det,0,1
`h_s2_u_0_nstates_test <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0_old.irp.f#L460>`_
Undocumented
`h_s2_u_0_nstates_zmq <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L275>`_
Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
.br
n : number of determinants
.br
H_jj : array of <j|H|j>
.br
S2_jj : array of <j|S^2|j>
`h_u_0_nstates <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0_old.irp.f#L2>`_
Computes v_0 = H|u_0>
.br
n : number of determinants
.br
H_jj : array of <j|H|j>
.br
`n_states_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L82>`_
Number of states to consider during the Davdison diagonalization
`nthreads_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L418>`_
Number of threads for Davdison
`print_h_matrix_restart <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/print_H_matrix_restart.irp.f#L1>`_
Undocumented
`provide_everything <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_slave.irp.f#L29>`_
Undocumented
`psi_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L1>`_
Energy of the current wave function
`routine <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/print_H_matrix_restart.irp.f#L9>`_
Undocumented
`sort_dets_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L219>`_
Uncodumented : TODO
`sort_dets_ab_v <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L149>`_
Uncodumented : TODO
`sort_dets_ba_v <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L120>`_
Uncodumented : TODO
`state_following <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L25>`_
If true, the states are re-ordered to match the input states
`tamiser <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L77>`_
Uncodumented : TODO
`threshold_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L63>`_
Thresholds of Davidson's algorithm
`u_0_h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization_hs2.irp.f#L447>`_
Computes e_0 = <u_0|H|u_0>/<u_0|u_0>
.br
n : number of determinants
.br

0
src/Davidson/davidson_parallel.irp.f → src/Davidson_Utils/davidson_parallel.irp.f
View File

0
src/Davidson/diagonalization.irp.f → src/Davidson_Utils/diagonalization.irp.f
View File

0
src/Davidson/diagonalize_CI.irp.f → src/Davidson_Utils/diagonalize_CI.irp.f
View File

0
src/Davidson/find_reference.irp.f → src/Davidson_Utils/find_reference.irp.f
View File

0
src/Davidson/parameters.irp.f → src/Davidson_Utils/parameters.irp.f
View File

40
src/Davidson/u0Hu0.irp.f → src/Davidson_Utils/u0Hu0.irp.f
View File

@ -458,3 +458,43 @@ N_int;;
END_TEMPLATE
subroutine u_0_H_u_0(e_0,u_0,n,keys_tmp,Nint,N_st,sze)
use bitmasks
implicit none
BEGIN_DOC
! Computes e_0 = <u_0|H|u_0>/<u_0|u_0>
!
! n : number of determinants
!
END_DOC
integer, intent(in) :: n,Nint, N_st, sze
double precision, intent(out) :: e_0(N_st)
double precision, intent(inout) :: u_0(sze,N_st)
integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
double precision, allocatable :: v_0(:,:), s_0(:,:), u_1(:,:)
double precision :: u_dot_u,u_dot_v,diag_H_mat_elem
integer :: i,j
if ((sze > 100000).and.distributed_davidson) then
allocate (v_0(sze,N_states_diag),s_0(sze,N_states_diag), u_1(sze,N_states_diag))
u_1(1:sze,1:N_states) = u_0(1:sze,1:N_states)
u_1(1:sze,N_states+1:N_states_diag) = 0.d0
call H_S2_u_0_nstates_zmq(v_0,s_0,u_1,N_states_diag,sze)
deallocate(u_1)
else
allocate (v_0(sze,N_st),s_0(sze,N_st))
call H_S2_u_0_nstates_openmp(v_0,s_0,u_0,N_st,sze)
endif
double precision :: norm
do i=1,N_st
norm = u_dot_u(u_0(1,i),n)
if (norm /= 0.d0) then
e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)
else
e_0(i) = 0.d0
endif
enddo
deallocate (s_0, v_0)
end