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quantum_package
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Merge branch 'toto' of github.com:eginer/quantum_package

This commit is contained in:
Anthony Scemama 2019-01-17 14:48:35 +01:00
parent 56a668b8a1 fb46e55f18
commit 67a51bfbf1
16 changed files with 95 additions and 83 deletions
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2
configure vendored
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@ -413,7 +413,7 @@ if [[ -n $CONFIG ]] ; then
fi
if [[ -f ${QP_ROOT}/build.ninja ]] ; then
[[ -z ${TRAVIS} ]] && exec ${QP_ROOT}/bin/qpsh
[[ -z ${TRAVIS} ]] && echo "You can now run ./bin/qpsh to enter in the QP shell mode :)"
else
echo ""
echo "${QP_ROOT}/build.ninja does not exist,"

5
docs/source/modules/determinants.rst
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@ -126,6 +126,11 @@ EZFIO parameters
Programs
--------
* :ref:`test_det`
Providers
---------

14
docs/source/modules/fci.rst
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@ -99,6 +99,20 @@ Subroutines / functions
.. c:function:: run
.. code:: text
subroutine run
File: :file:`pt2.irp.f`
.. c:function:: save_energy
.. code:: text

14
docs/source/modules/hartree_fock.rst
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@ -202,17 +202,3 @@ Subroutines / functions
Create a MO guess if no MOs are present in the EZFIO directory
.. c:function:: run
.. code:: text
subroutine run
File: :file:`scf.irp.f`
Run SCF calculation

2
docs/source/modules/kohn_sham.rst
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@ -76,8 +76,6 @@ Providers
Subroutines / functions
-----------------------
.. c:function:: ks_cf

1
docs/source/programmers_guide/index_providers.rst
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@ -1299,6 +1299,7 @@ Index of Subroutines/Functions
* :c:func:`tamiser`
* :c:func:`task_done_to_taskserver`
* :c:func:`tasks_done_to_taskserver`
* :c:func:`test_det`
* :c:func:`testteethbuilding`
* :c:func:`total_memory`
* :c:func:`two_e_integrals_index`

4
scripts/qp_e_conv_fci
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@ -26,7 +26,7 @@ plot "$out" w lp title "E_{var} state $i", "$out" u 1:3 w lp title "E_{var} + PT
EOF
gnuplot ${out}.plt
rm ${out}.plt
#rm ${out}.plt
done
@ -43,5 +43,5 @@ plot "$out" w lp title "Delta E_{var} state $i", "$out" u 1:3 w lp title "Delta
EOF
gnuplot ${out}.plt
rm ${out}.plt
# rm ${out}.plt
done

4
src/becke_numerical_grid/README.rst
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@ -2,12 +2,12 @@
becke_numerical_grid
====================
This module contains all quantities needed to build the Becke's grid used in general for DFT integration. Note that it can be used for whatever integration in R^3 as long as the functions to be integrated are mostly concentrated near the atomic regions.
This module contains all quantities needed to build Becke's grid used in general for DFT integration. Note that it can be used for whatever integration in R^3 as long as the functions to be integrated are mostly concentrated near the atomic regions.
This grid is built as the reunion of a spherical grid around each atom. Each spherical grid contains
a certain number of radial and angular points. No pruning is done on the angular part of the grid.
The main keyword for that modue is:
The main keyword for that module is:
* :option:`becke_numerical_grid grid_type_sgn` which controls the precision of the grid according the standard **SG-n** grids. This keyword controls the two providers `n_points_integration_angular` `n_points_radial_grid`.

4
src/cipsi/cipsi.irp.f
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@ -89,7 +89,7 @@ subroutine run_cipsi
call save_energy(psi_energy_with_nucl_rep, pt2)
call write_double(6,correlation_energy_ratio, 'Correlation ratio')
call print_summary(psi_energy_with_nucl_rep(1:N_states),pt2,error,variance,norm,N_det,N_occ_pattern)
call print_summary(psi_energy_with_nucl_rep(1:N_states),pt2,error,variance,norm,N_det,N_occ_pattern,psi_s2)
do k=1,N_states
rpt2(:) = pt2(:)/(1.d0 + norm(k))
@ -143,7 +143,7 @@ subroutine run_cipsi
rpt2(:) = pt2(:)/(1.d0 + norm(k))
enddo
call print_summary(psi_energy_with_nucl_rep(1:N_states),pt2,error,variance,norm,N_det,N_occ_pattern)
call print_summary(psi_energy_with_nucl_rep(1:N_states),pt2,error,variance,norm,N_det,N_occ_pattern,psi_s2)
call save_iterations(psi_energy_with_nucl_rep(1:N_states),rpt2,N_det)
call print_extrapolated_energy()

4
src/cipsi/slave_cipsi.irp.f
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@ -118,7 +118,7 @@ subroutine run_slave_main
IRP_ENDIF
if (zmq_get_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) cycle
psi_energy(1:N_states) = energy(1:N_states)
TOUCH psi_energy state_average_weight threshold_generators
TOUCH psi_energy psi_s2 state_average_weight threshold_generators
if (mpi_master) then
print *, 'N_det', N_det
@ -222,7 +222,7 @@ subroutine run_slave_main
IRP_ENDIF
if (zmq_get_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) cycle
psi_energy(1:N_states) = energy(1:N_states)
TOUCH psi_energy state_average_weight pt2_stoch_istate threshold_generators
TOUCH psi_energy psi_s2 state_average_weight pt2_stoch_istate threshold_generators
if (mpi_master) then
print *, 'N_det', N_det
print *, 'N_det_generators', N_det_generators

4
src/cipsi/stochastic_cipsi.irp.f
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@ -83,7 +83,7 @@ subroutine run_stochastic_cipsi
call save_energy(psi_energy_with_nucl_rep, pt2)
call write_double(6,correlation_energy_ratio, 'Correlation ratio')
call print_summary(psi_energy_with_nucl_rep,pt2,error,variance,norm,N_det,N_occ_pattern,N_states)
call print_summary(psi_energy_with_nucl_rep,pt2,error,variance,norm,N_det,N_occ_pattern,N_states,psi_s2)
do k=1,N_states
rpt2(:) = pt2(:)/(1.d0 + norm(k))
@ -125,7 +125,7 @@ subroutine run_stochastic_cipsi
rpt2(:) = pt2(:)/(1.d0 + norm(k))
enddo
call print_summary(psi_energy_with_nucl_rep(1:N_states),pt2,error,variance,norm,N_det,N_occ_pattern,N_states)
call print_summary(psi_energy_with_nucl_rep(1:N_states),pt2,error,variance,norm,N_det,N_occ_pattern,N_states,psi_s2)
call save_iterations(psi_energy_with_nucl_rep(1:N_states),rpt2,N_det)
call print_extrapolated_energy()

106
src/davidson/u0_h_u0.irp.f
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@ -1,12 +1,16 @@
BEGIN_PROVIDER [ double precision, psi_energy, (N_states) ]
BEGIN_PROVIDER [ double precision, psi_energy, (N_states) ]
&BEGIN_PROVIDER [ double precision, psi_s2, (N_states) ]
implicit none
BEGIN_DOC
! Electronic energy of the current wave function
! psi_energy(i) = $\langle \Psi_i | H | \Psi_i \rangle$
!
! psi_s2(i) = $\langle \Psi_i | S^2 | \Psi_i \rangle$
END_DOC
call u_0_H_u_0(psi_energy,psi_coef,N_det,psi_det,N_int,N_states,psi_det_size)
call u_0_H_u_0(psi_energy,psi_s2,psi_coef,N_det,psi_det,N_int,N_states,psi_det_size)
integer :: i
do i=N_det+1,N_states
psi_energy(i) = 0.d0
psi_s2(i) = 0.d0
enddo
END_PROVIDER
@ -19,6 +23,57 @@ BEGIN_PROVIDER [ double precision, psi_energy_with_nucl_rep, (N_states) ]
END_PROVIDER
subroutine u_0_H_u_0(e_0,s_0,u_0,n,keys_tmp,Nint,N_st,sze)
use bitmasks
implicit none
BEGIN_DOC
! Computes $E_0 = \frac{\langle u_0|H|u_0 \rangle}{\langle u_0|u_0 \rangle}$
!
! and $S_0 = \frac{\langle u_0|S^2|u_0 \rangle}{\langle u_0|u_0 \rangle}$
!
! n : number of determinants
!
END_DOC
integer, intent(in) :: n,Nint, N_st, sze
double precision, intent(out) :: e_0(N_st),s_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_vec(:,:), u_1(:,:)
double precision :: u_dot_u,u_dot_v,diag_H_mat_elem
integer :: i,j
if ((n > 100000).and.distributed_davidson) then
allocate (v_0(n,N_states_diag),s_vec(n,N_states_diag), u_1(n,N_states_diag))
u_1(1:n,1:N_states) = u_0(1:n,1:N_states)
u_1(1:n,N_states+1:N_states_diag) = 0.d0
call H_S2_u_0_nstates_zmq(v_0,s_vec,u_1,N_states_diag,n)
deallocate(u_1)
else
allocate (v_0(n,N_st),s_vec(n,N_st),u_1(n,N_st))
u_1(1:n,:) = u_0(1:n,:)
call H_S2_u_0_nstates_openmp(v_0,s_vec,u_1,N_st,n)
u_0(1:n,:) = u_1(1:n,:)
deallocate(u_1)
endif
double precision :: norm
!$OMP PARALLEL DO PRIVATE(i,norm) DEFAULT(SHARED)
do i=1,N_st
norm = u_dot_u(u_0(1,i),n)
if (norm /= 0.d0) then
e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)
s_0(i) = u_dot_v(s_vec(1,i),u_0(1,i),n)
else
e_0(i) = 0.d0
s_0(i) = 0.d0
endif
enddo
!$OMP END PARALLEL DO
deallocate (s_vec, v_0)
end
subroutine H_S2_u_0_nstates_openmp(v_0,s_0,u_0,N_st,sze)
@ -576,48 +631,3 @@ 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 $E_0 = \frac{\langle u_0|H|u_0 \rangle}{\langle u_0|u_0 \rangle}$
!
! 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 ((n > 100000).and.distributed_davidson) then
allocate (v_0(n,N_states_diag),s_0(n,N_states_diag), u_1(n,N_states_diag))
u_1(1:n,1:N_states) = u_0(1:n,1:N_states)
u_1(1:n,N_states+1:N_states_diag) = 0.d0
call H_S2_u_0_nstates_zmq(v_0,s_0,u_1,N_states_diag,n)
deallocate(u_1)
else
allocate (v_0(n,N_st),s_0(n,N_st),u_1(n,N_st))
u_1(1:n,:) = u_0(1:n,:)
call H_S2_u_0_nstates_openmp(v_0,s_0,u_1,N_st,n)
u_0(1:n,:) = u_1(1:n,:)
deallocate(u_1)
endif
double precision :: norm
!$OMP PARALLEL DO PRIVATE(i,norm) DEFAULT(SHARED)
do i=1,N_st
norm = u_dot_u(u_0(1,i),n)
if (norm /= 0.d0) then
e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)
else
e_0(i) = 0.d0
endif
enddo
!$OMP END PARALLEL DO
deallocate (s_0, v_0)
end

4
src/dressing/energy.irp.f
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@ -22,10 +22,6 @@ BEGIN_PROVIDER [ double precision, dress_E0_denominator, (N_states) ]
print *, h0_type, ' not implemented'
stop
endif
! call u_0_H_u_0(dress_E0_denominator,psi_coef,N_det,psi_det,N_int,N_states,size(psi_coef,1))
! do i=N_det+1,N_states
! dress_E0_denominator(i) = 0.d0
! enddo
call write_double(6,dress_E0_denominator(1)+nuclear_repulsion, 'dress Energy denominator')
else
dress_E0_denominator = -huge(1.d0)

2
src/fci/pt2.irp.f
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@ -44,7 +44,7 @@ subroutine run
rpt2(:) = pt2(:)/(1.d0 + norm(k))
enddo
call print_summary(psi_energy_with_nucl_rep(1:N_states),pt2,error,variance,norm,N_det,N_occ_pattern)
call print_summary(psi_energy_with_nucl_rep(1:N_states),pt2,error,variance,norm,N_det,N_occ_pattern,psi_s2)
call save_energy(E_CI_before,pt2)
end

7
src/iterations/print_summary.irp.f
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@ -1,11 +1,11 @@
subroutine print_summary(e_,pt2_,error_,variance_,norm_,n_det_,n_occ_pattern_,n_st)
subroutine print_summary(e_,pt2_,error_,variance_,norm_,n_det_,n_occ_pattern_,n_st,s2_)
implicit none
BEGIN_DOC
! Print the extrapolated energy in the output
END_DOC
integer, intent(in) :: n_det_, n_occ_pattern_, n_st
double precision, intent(in) :: e_(n_st), pt2_(n_st), variance_(n_st), norm_(n_st), error_(n_st)
double precision, intent(in) :: e_(n_st), pt2_(n_st), variance_(n_st), norm_(n_st), error_(n_st), s2_(n_st)
integer :: i, k
integer :: N_states_p
character*(9) :: pt2_string
@ -65,11 +65,12 @@ subroutine print_summary(e_,pt2_,error_,variance_,norm_,n_det_,n_occ_pattern_,n_
do k=1, N_states_p
print*,'* State ',k
print *, '< S^2 > = ', s2_(k)
print *, 'E = ', e_(k)
print *, 'Variance = ', variance_(k)
print *, 'PT norm = ', dsqrt(norm_(k))
print *, 'PT2 = ', pt2_(k)
print *, 'rPT2 = ', pt2_(k)*f(k)
print *, 'E = ', e_(k)
print *, 'E+PT2 '//pt2_string//' = ', e_(k)+pt2_(k), ' +/- ', error_(k)
print *, 'E+rPT2'//pt2_string//' = ', e_(k)+pt2_(k)*f(k), ' +/- ', error_(k)*f(k)
print *, ''

1
src/kohn_sham_rs/61.rsks.bats
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@ -14,6 +14,7 @@ function run() {
qp set dft_keywords correlation_functional $functional
qp set ao_two_e_erf_ints mu_erf 0.5
qp set becke_numerical_grid grid_type_sgn 1
qp_reset --mos $1
qp run rs_ks_scf
energy="$(ezfio get kohn_sham_rs energy)"
eq $energy $3 $thresh