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Code Issues Releases Wiki Activity

Fixes before merge

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This commit is contained in:
Anthony Scemama 2017-04-20 17:35:50 +02:00
parent 040c1b70fd
commit a129ab0c73
19 changed files with 6 additions and 2200 deletions
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2
ocaml/create_git_sha1.sh
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@ -2,7 +2,7 @@
SHA1=$(git log -1 | head -1 | cut -d ' ' -f 2)
DATE=$(git log -1 | grep Date | cut -d ':' -f 2-)
MESSAGE=$(git log -1 | tail -1)
MESSAGE=$(git log -1 | tail -1 | sed 's/"/\\"/g')
cat << EOF > Git.ml
open Core.Std
let sha1 = "$SHA1" |> String.strip

23
plugins/Alavi/.gitignore vendored
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# Automatically created by $QP_ROOT/scripts/module/module_handler.py
.ninja_deps
.ninja_log
AO_Basis
Bitmask
Determinants
Electrons
Ezfio_files
IRPF90_man
IRPF90_temp
Integrals_Bielec
Integrals_Monoelec
MO_Basis
Makefile
Makefile.depend
Nuclei
Pseudo
Utils
alavi_graph
ezfio_interface.irp.f
irpf90.make
irpf90_entities
tags

1
plugins/Alavi/NEEDED_CHILDREN_MODULES
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Determinants

23
plugins/Alavi/README.rst
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=====
alavi
=====
Documentation
=============
.. Do not edit this section. It was auto-generated from the
.. by the `update_README.py` script.
`alavi_graph <http://github.com/LCPQ/quantum_package/tree/master/src/Alavi/alavi_graph.irp.f#L1>`_
Undocumented
Needed Modules
==============
.. Do not edit this section. It was auto-generated from the
.. by the `update_README.py` script.
.. image:: tree_dependency.png
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_

28
plugins/Alavi/alavi_graph.irp.f
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program alavi_graph
implicit none
integer :: exc(0:2,2,2),h1,p1,h2,p2,s1,s2
double precision :: phase
read_wf = .True.
touch read_wf
integer :: k,degree
double precision :: hii
do k=1,N_det
call get_excitation_degree(psi_det(1,1,1),psi_det(1,1,k),degree,N_int)
call i_H_j(psi_det(1,1,k),psi_det(1,1,k),N_int,hii)
print*, k,abs(psi_coef(k,1)), hii,degree
! if (degree == 2) then
! call get_excitation(psi_det(1,1,1),psi_det(1,1,k),exc,degree,phase,N_int)
! call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
! print*, h1,h2,hii, abs(psi_coef(k,1))
! endif
!
enddo
end
!plot "test.dat" u (abs($2)):(abs($3)):4 w p palette

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plugins/Alavi/tree_dependency.png
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4
plugins/CAS_SD_ZMQ/ezfio_interface.irp.f
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! DO NOT MODIFY BY HAND
! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py
! from file /home/scemama/quantum_package/src/CAS_SD_ZMQ/EZFIO.cfg

5
plugins/Full_CI/full_ci.irp.f
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@ -3,6 +3,11 @@ program full_ci
integer :: i,k
print *, '===================================================================='
print *, 'This program is slow. Consider using the Full_CI_ZMQ module instead.'
print *, '===================================================================='
call sleep(2)
double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
integer :: N_st, degree
N_st = N_states

23
plugins/MRPT_Utils/ezfio_interface.irp.f
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! DO NOT MODIFY BY HAND
! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py
! from file /home/scemama/quantum_package/src/MRPT_Utils/EZFIO.cfg
BEGIN_PROVIDER [ logical, do_third_order_1h1p ]
implicit none
BEGIN_DOC
! If true, compute the third order contribution for the 1h1p
END_DOC
logical :: has
PROVIDE ezfio_filename
call ezfio_has_mrpt_utils_do_third_order_1h1p(has)
if (has) then
call ezfio_get_mrpt_utils_do_third_order_1h1p(do_third_order_1h1p)
else
print *, 'mrpt_utils/do_third_order_1h1p not found in EZFIO file'
stop 1
endif
END_PROVIDER

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plugins/Psiref_threshold/.gitignore vendored
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# Automatically created by $QP_ROOT/scripts/module/module_handler.py
.ninja_deps
.ninja_log
AO_Basis
Bitmask
Determinants
Electrons
Ezfio_files
Generators_full
Hartree_Fock
IRPF90_man
IRPF90_temp
Integrals_Bielec
Integrals_Monoelec
MOGuess
MO_Basis
Makefile
Makefile.depend
Nuclei
Perturbation
Properties
Pseudo
Selectors_full
Utils
ezfio_interface.irp.f
irpf90.make
irpf90_entities
mrcc_general
tags

1
plugins/Psiref_threshold/NEEDED_CHILDREN_MODULES
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Psiref_Utils

24
plugins/Psiref_threshold/README.rst
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=======================
Psiref_threshold Module
=======================
Reference wave function is defined as all determinants with coefficients
such that | c_i/c_max | > threshold.
Documentation
=============
.. Do not edit this section. It was auto-generated from the
.. by the `update_README.py` script.
Needed Modules
==============
.. Do not edit this section. It was auto-generated from the
.. by the `update_README.py` script.
.. image:: tree_dependency.png
* `Psiref_Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils>`_

41
plugins/Psiref_threshold/psi_ref.irp.f
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use bitmasks
BEGIN_PROVIDER [ integer(bit_kind), psi_ref, (N_int,2,psi_det_size) ]
&BEGIN_PROVIDER [ double precision, psi_ref_coef, (psi_det_size,n_states) ]
&BEGIN_PROVIDER [ integer, idx_ref, (psi_det_size) ]
&BEGIN_PROVIDER [ integer, N_det_ref ]
implicit none
BEGIN_DOC
! Reference wave function, defined as determinants with amplitudes > 0.05
! idx_ref gives the indice of the ref determinant in psi_det.
END_DOC
integer :: i, k, l
logical :: good
double precision, parameter :: threshold=0.05d0
double precision :: t(N_states)
N_det_ref = 0
do l = 1, N_states
t(l) = threshold * abs_psi_coef_max(l)
enddo
do i=1,N_det
good = .False.
do l=1, N_states
psi_ref_coef(i,l) = 0.d0
good = good.or.(dabs(psi_coef(i,l)) > t(l))
enddo
if (good) then
N_det_ref = N_det_ref+1
do k=1,N_int
psi_ref(k,1,N_det_ref) = psi_det(k,1,i)
psi_ref(k,2,N_det_ref) = psi_det(k,2,i)
enddo
idx_ref(N_det_ref) = i
do k=1,N_states
psi_ref_coef(N_det_ref,k) = psi_coef(i,k)
enddo
endif
enddo
call write_int(output_determinants,N_det_ref, 'Number of determinants in the reference')
END_PROVIDER

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1076
plugins/mrcc_selected/dressing.irp.f
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601
plugins/mrcc_selected/dressing_slave.irp.f
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subroutine mrsc2_dressing_slave_tcp(i)
implicit none
integer, intent(in) :: i
BEGIN_DOC
! Task for parallel MR-SC2
END_DOC
call mrsc2_dressing_slave(0,i)
end
subroutine mrsc2_dressing_slave_inproc(i)
implicit none
integer, intent(in) :: i
BEGIN_DOC
! Task for parallel MR-SC2
END_DOC
call mrsc2_dressing_slave(1,i)
end
subroutine mrsc2_dressing_slave(thread,iproc)
use f77_zmq
implicit none
BEGIN_DOC
! Task for parallel MR-SC2
END_DOC
integer, intent(in) :: thread, iproc
! integer :: j,l
integer :: rc
integer :: worker_id, task_id
character*(512) :: task
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
integer(ZMQ_PTR), external :: new_zmq_push_socket
integer(ZMQ_PTR) :: zmq_socket_push
double precision, allocatable :: delta(:,:,:), delta_s2(:,:,:)
integer :: i_state, i, i_I, J, k, k2, k1, kk, ll, degree, degree2, m, l, deg, ni, m2
integer :: n(2)
integer :: p1,p2,h1,h2,s1,s2, blok, I_s, J_s, kn
logical :: ok
double precision :: phase_iI, phase_Ik, phase_Jl, phase_Ji, phase_al
double precision :: diI, hIi, hJi, delta_JI, dkI, HkI, ci_inv(N_states), cj_inv(N_states)
double precision :: contrib, contrib_s2, wall, iwall
double precision, allocatable :: dleat(:,:,:), dleat_s2(:,:,:)
integer, dimension(0:2,2,2) :: exc_iI, exc_Ik, exc_IJ
integer(bit_kind) :: det_tmp(N_int, 2), det_tmp2(N_int, 2), inac, virt
integer, external :: get_index_in_psi_det_sorted_bit, searchDet, detCmp
logical, external :: is_in_wavefunction, isInCassd, detEq
integer,allocatable :: komon(:)
logical :: komoned
!double precision, external :: get_dij
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
zmq_socket_push = new_zmq_push_socket(thread)
call connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread)
allocate (dleat(N_states, N_det_non_ref, 2), delta(N_states,0:N_det_non_ref, 2))
allocate (dleat_s2(N_states, N_det_non_ref, 2), delta_s2(N_states,0:N_det_non_ref, 2))
allocate(komon(0:N_det_non_ref))
do
call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task)
if (task_id == 0) exit
read (task,*) i_I, J, k1, k2
do i_state=1, N_states
ci_inv(i_state) = 1.d0 / psi_ref_coef(i_I,i_state)
cj_inv(i_state) = 1.d0 / psi_ref_coef(J,i_state)
end do
n = 0
delta(:,0,:) = 0d0
delta(:,:nlink(J),1) = 0d0
delta(:,:nlink(i_I),2) = 0d0
delta_s2(:,0,:) = 0d0
delta_s2(:,:nlink(J),1) = 0d0
delta_s2(:,:nlink(i_I),2) = 0d0
komon(0) = 0
komoned = .false.
do kk = k1, k2
k = det_cepa0_idx(linked(kk, i_I))
blok = blokMwen(kk, i_I)
call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,k),exc_Ik,degree,phase_Ik,N_int)
if(J /= i_I) then
call apply_excitation(psi_ref(1,1,J),exc_Ik,det_tmp2,ok,N_int)
if(.not. ok) cycle
l = searchDet(det_cepa0(1,1,cepa0_shortcut(blok)), det_tmp2, cepa0_shortcut(blok+1)-cepa0_shortcut(blok), N_int)
if(l == -1) cycle
ll = cepa0_shortcut(blok)-1+l
l = det_cepa0_idx(ll)
ll = child_num(ll, J)
else
l = k
ll = kk
end if
if(.not. komoned) then
m = 0
m2 = 0
do while(m < nlink(i_I) .and. m2 < nlink(J))
m += 1
m2 += 1
if(linked(m, i_I) < linked(m2, J)) then
m2 -= 1
cycle
else if(linked(m, i_I) > linked(m2, J)) then
m -= 1
cycle
end if
i = det_cepa0_idx(linked(m, i_I))
if(h_cache(J,i) == 0.d0) cycle
if(h_cache(i_I,i) == 0.d0) cycle
komon(0) += 1
kn = komon(0)
komon(kn) = i
do i_state = 1,N_states
dkI = h_cache(J,i) * dij(i_I, i, i_state)
dleat(i_state, kn, 1) = dkI
dleat(i_state, kn, 2) = dkI
dkI = s2_cache(J,i) * dij(i_I, i, i_state)
dleat_s2(i_state, kn, 1) = dkI
dleat_s2(i_state, kn, 2) = dkI
end do
end do
komoned = .true.
end if
integer :: hpmin(2)
hpmin(1) = 2 - HP(1,k)
hpmin(2) = 2 - HP(2,k)
do m = 1, komon(0)
i = komon(m)
if(HP(1,i) <= hpmin(1) .and. HP(2,i) <= hpmin(2) ) then
cycle
end if
call apply_excitation(psi_non_ref(1,1,i),exc_Ik,det_tmp,ok,N_int)
if(.not. ok) cycle
do i_state = 1, N_states
contrib = dij(i_I, k, i_state) * dleat(i_state, m, 2)
contrib_s2 = dij(i_I, k, i_state) * dleat_s2(i_state, m, 2)
delta(i_state,ll,1) += contrib
delta_s2(i_state,ll,1) += contrib_s2
if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5) then
delta(i_state,0,1) -= contrib * ci_inv(i_state) * psi_non_ref_coef(l,i_state)
delta_s2(i_state,0,1) -= contrib_s2 * ci_inv(i_state) * psi_non_ref_coef(l,i_state)
endif
if(I_i == J) cycle
contrib = dij(J, l, i_state) * dleat(i_state, m, 1)
contrib_s2 = dij(J, l, i_state) * dleat_s2(i_state, m, 1)
delta(i_state,kk,2) += contrib
delta_s2(i_state,kk,2) += contrib_s2
if(dabs(psi_ref_coef(J,i_state)).ge.5.d-5) then
delta(i_state,0,2) -= contrib * cj_inv(i_state) * psi_non_ref_coef(k,i_state)
delta_s2(i_state,0,2) -= contrib_s2 * cj_inv(i_state) * psi_non_ref_coef(k,i_state)
end if
enddo !i_state
end do ! while
end do ! kk
call push_mrsc2_results(zmq_socket_push, I_i, J, delta, delta_s2, task_id)
call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id)
! end if
enddo
deallocate(delta)
call disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id)
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
call end_zmq_push_socket(zmq_socket_push,thread)
end
subroutine push_mrsc2_results(zmq_socket_push, I_i, J, delta, delta_s2, task_id)
use f77_zmq
implicit none
BEGIN_DOC
! Push integrals in the push socket
END_DOC
integer, intent(in) :: i_I, J
integer(ZMQ_PTR), intent(in) :: zmq_socket_push
double precision,intent(inout) :: delta(N_states, 0:N_det_non_ref, 2)
double precision,intent(inout) :: delta_s2(N_states, 0:N_det_non_ref, 2)
integer, intent(in) :: task_id
integer :: rc , i_state, i, kk, li
integer,allocatable :: idx(:,:)
integer :: n(2)
logical :: ok
allocate(idx(N_det_non_ref,2))
rc = f77_zmq_send( zmq_socket_push, i_I, 4, ZMQ_SNDMORE)
if (rc /= 4) then
print *, irp_here, 'f77_zmq_send( zmq_socket_push, i_I, 4, ZMQ_SNDMORE)'
stop 'error'
endif
rc = f77_zmq_send( zmq_socket_push, J, 4, ZMQ_SNDMORE)
if (rc /= 4) then
print *, irp_here, 'f77_zmq_send( zmq_socket_push, J, 4, ZMQ_SNDMORE)'
stop 'error'
endif
do kk=1,2
n(kk)=0
if(kk == 1) li = nlink(j)
if(kk == 2) li = nlink(i_I)
do i=1, li
ok = .false.
do i_state=1,N_states
if(delta(i_state, i, kk) /= 0d0) then
ok = .true.
exit
end if
end do
if(ok) then
n(kk) += 1
! idx(n,kk) = i
if(kk == 1) then
idx(n(1),1) = det_cepa0_idx(linked(i, J))
else
idx(n(2),2) = det_cepa0_idx(linked(i, i_I))
end if
do i_state=1, N_states
delta(i_state, n(kk), kk) = delta(i_state, i, kk)
end do
end if
end do
rc = f77_zmq_send( zmq_socket_push, n(kk), 4, ZMQ_SNDMORE)
if (rc /= 4) then
print *, irp_here, 'f77_zmq_send( zmq_socket_push, n, 4, ZMQ_SNDMORE)'
stop 'error'
endif
if(n(kk) /= 0) then
rc = f77_zmq_send( zmq_socket_push, delta(1,0,kk), (n(kk)+1)*8*N_states, ZMQ_SNDMORE) ! delta(1,0,1) = delta_I delta(1,0,2) = delta_J
if (rc /= (n(kk)+1)*8*N_states) then
print *, irp_here, 'f77_zmq_send( zmq_socket_push, delta, (n(kk)+1)*8*N_states, ZMQ_SNDMORE)'
stop 'error'
endif
rc = f77_zmq_send( zmq_socket_push, delta_s2(1,0,kk), (n(kk)+1)*8*N_states, ZMQ_SNDMORE) ! delta_s2(1,0,1) = delta_I delta_s2(1,0,2) = delta_J
if (rc /= (n(kk)+1)*8*N_states) then
print *, irp_here, 'f77_zmq_send( zmq_socket_push, delta_s2, (n(kk)+1)*8*N_states, ZMQ_SNDMORE)'
stop 'error'
endif
rc = f77_zmq_send( zmq_socket_push, idx(1,kk), n(kk)*4, ZMQ_SNDMORE)
if (rc /= n(kk)*4) then
print *, irp_here, 'f77_zmq_send( zmq_socket_push, delta, 8*n(kk), ZMQ_SNDMORE)'
stop 'error'
endif
end if
end do
rc = f77_zmq_send( zmq_socket_push, task_id, 4, 0)
if (rc /= 4) then
print *, irp_here, 'f77_zmq_send( zmq_socket_push, task_id, 4, 0)'
stop 'error'
endif
! ! Activate is zmq_socket_push is a REQ
! integer :: idummy
! rc = f77_zmq_recv( zmq_socket_push, idummy, 4, 0)
! if (rc /= 4) then
! print *, irp_here, 'f77_zmq_send( zmq_socket_push, idummy, 4, 0)'
! stop 'error'
! endif
end
subroutine pull_mrsc2_results(zmq_socket_pull, I_i, J, n, idx, delta, delta_s2, task_id)
use f77_zmq
implicit none
BEGIN_DOC
! Push integrals in the push socket
END_DOC
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
integer, intent(out) :: i_I, J, n(2)
double precision, intent(inout) :: delta(N_states, 0:N_det_non_ref, 2)
double precision, intent(inout) :: delta_s2(N_states, 0:N_det_non_ref, 2)
integer, intent(out) :: task_id
integer :: rc , i, kk
integer,intent(inout) :: idx(N_det_non_ref,2)
logical :: ok
rc = f77_zmq_recv( zmq_socket_pull, i_I, 4, ZMQ_SNDMORE)
if (rc /= 4) then
print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, i_I, 4, ZMQ_SNDMORE)'
stop 'error'
endif
rc = f77_zmq_recv( zmq_socket_pull, J, 4, ZMQ_SNDMORE)
if (rc /= 4) then
print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, J, 4, ZMQ_SNDMORE)'
stop 'error'
endif
do kk = 1, 2
rc = f77_zmq_recv( zmq_socket_pull, n(kk), 4, ZMQ_SNDMORE)
if (rc /= 4) then
print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, n, 4, ZMQ_SNDMORE)'
stop 'error'
endif
if(n(kk) /= 0) then
rc = f77_zmq_recv( zmq_socket_pull, delta(1,0,kk), (n(kk)+1)*8*N_states, ZMQ_SNDMORE)
if (rc /= (n(kk)+1)*8*N_states) then
print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, delta, (n(kk)+1)*8*N_states, ZMQ_SNDMORE)'
stop 'error'
endif
rc = f77_zmq_recv( zmq_socket_pull, delta_s2(1,0,kk), (n(kk)+1)*8*N_states, ZMQ_SNDMORE)
if (rc /= (n(kk)+1)*8*N_states) then
print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, delta_s2, (n(kk)+1)*8*N_states, ZMQ_SNDMORE)'
stop 'error'
endif
rc = f77_zmq_recv( zmq_socket_pull, idx(1,kk), n(kk)*4, ZMQ_SNDMORE)
if (rc /= n(kk)*4) then
print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, idx(1,kk), n(kk)*4, ZMQ_SNDMORE)'
stop 'error'
endif
end if
end do
rc = f77_zmq_recv( zmq_socket_pull, task_id, 4, 0)
if (rc /= 4) then
print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, task_id, 4, 0)'
stop 'error'
endif
! ! Activate is zmq_socket_pull is a REP
! integer :: idummy
! rc = f77_zmq_send( zmq_socket_pull, idummy, 4, 0)
! if (rc /= 4) then
! print *, irp_here, 'f77_zmq_send( zmq_socket_pull, idummy, 4, 0)'
! stop 'error'
! endif
end
subroutine mrsc2_dressing_collector(delta_ii_,delta_ij_,delta_ii_s2_,delta_ij_s2_)
use f77_zmq
implicit none
BEGIN_DOC
! Collects results from the AO integral calculation
END_DOC
double precision,intent(inout) :: delta_ij_(N_states,N_det_non_ref,N_det_ref)
double precision,intent(inout) :: delta_ii_(N_states,N_det_ref)
double precision,intent(inout) :: delta_ij_s2_(N_states,N_det_non_ref,N_det_ref)
double precision,intent(inout) :: delta_ii_s2_(N_states,N_det_ref)
! integer :: j,l
integer :: rc
double precision, allocatable :: delta(:,:,:), delta_s2(:,:,:)
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
integer(ZMQ_PTR), external :: new_zmq_pull_socket
integer(ZMQ_PTR) :: zmq_socket_pull
integer*8 :: control, accu
integer :: task_id, more
integer :: I_i, J, l, i_state, n(2), kk
integer,allocatable :: idx(:,:)
delta_ii_(:,:) = 0d0
delta_ij_(:,:,:) = 0d0
delta_ii_s2_(:,:) = 0d0
delta_ij_s2_(:,:,:) = 0d0
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
zmq_socket_pull = new_zmq_pull_socket()
allocate ( delta(N_states,0:N_det_non_ref,2), delta_s2(N_states,0:N_det_non_ref,2) )
allocate(idx(N_det_non_ref,2))
more = 1
do while (more == 1)
call pull_mrsc2_results(zmq_socket_pull, I_i, J, n, idx, delta, delta_s2, task_id)
do l=1, n(1)
do i_state=1,N_states
delta_ij_(i_state,idx(l,1),i_I) += delta(i_state,l,1)
delta_ij_s2_(i_state,idx(l,1),i_I) += delta_s2(i_state,l,1)
end do
end do
do l=1, n(2)
do i_state=1,N_states
delta_ij_(i_state,idx(l,2),J) += delta(i_state,l,2)
delta_ij_s2_(i_state,idx(l,2),J) += delta_s2(i_state,l,2)
end do
end do
if(n(1) /= 0) then
do i_state=1,N_states
delta_ii_(i_state,i_I) += delta(i_state,0,1)
delta_ii_s2_(i_state,i_I) += delta_s2(i_state,0,1)
end do
end if
if(n(2) /= 0) then
do i_state=1,N_states
delta_ii_(i_state,J) += delta(i_state,0,2)
delta_ii_s2_(i_state,J) += delta_s2(i_state,0,2)
end do
end if
if (task_id /= 0) then
call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more)
endif
enddo
deallocate( delta, delta_s2 )
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
call end_zmq_pull_socket(zmq_socket_pull)
end
BEGIN_PROVIDER [ double precision, delta_ij_old, (N_states,N_det_non_ref,N_det_ref) ]
&BEGIN_PROVIDER [ double precision, delta_ii_old, (N_states,N_det_ref) ]
&BEGIN_PROVIDER [ double precision, delta_ij_s2_old, (N_states,N_det_non_ref,N_det_ref) ]
&BEGIN_PROVIDER [ double precision, delta_ii_s2_old, (N_states,N_det_ref) ]
implicit none
integer :: i_state, i, i_I, J, k, kk, degree, degree2, m, l, deg, ni, m2
integer :: p1,p2,h1,h2,s1,s2, blok, I_s, J_s, nex, nzer, ntot
! integer, allocatable :: linked(:,:), blokMwen(:, :), nlink(:)
logical :: ok
double precision :: phase_iI, phase_Ik, phase_Jl, phase_Ji, phase_al, diI, hIi, hJi, delta_JI, dkI(N_states), HkI, ci_inv(N_states), dia_hla(N_states)
double precision :: contrib, wall, iwall ! , searchance(N_det_ref)
integer, dimension(0:2,2,2) :: exc_iI, exc_Ik, exc_IJ
integer(bit_kind) :: det_tmp(N_int, 2), det_tmp2(N_int, 2), inac, virt
integer, external :: get_index_in_psi_det_sorted_bit, searchDet, detCmp
logical, external :: is_in_wavefunction, isInCassd, detEq
character*(512) :: task
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
integer :: KKsize = 1000000
call new_parallel_job(zmq_to_qp_run_socket,'mrsc2')
call wall_time(iwall)
! allocate(linked(N_det_non_ref, N_det_ref), blokMwen(N_det_non_ref, N_det_ref), nlink(N_det_ref))
! searchance = 0d0
! do J = 1, N_det_ref
! nlink(J) = 0
! do blok=1,cepa0_shortcut(0)
! do k=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1
! call get_excitation_degree(psi_ref(1,1,J),det_cepa0(1,1,k),degree,N_int)
! if(degree <= 2) then
! nlink(J) += 1
! linked(nlink(J),J) = k
! blokMwen(nlink(J),J) = blok
! searchance(J) += 1d0 + log(dfloat(cepa0_shortcut(blok+1) - cepa0_shortcut(blok)))
! end if
! end do
! end do
! end do
! stop
nzer = 0
ntot = 0
do nex = 3, 0, -1
print *, "los ",nex
do I_s = N_det_ref, 1, -1
! if(mod(I_s,1) == 0) then
! call wall_time(wall)
! wall = wall-iwall
! print *, I_s, "/", N_det_ref, wall * (dfloat(N_det_ref) / dfloat(I_s)), wall, wall * (dfloat(N_det_ref) / dfloat(I_s))-wall
! end if
do J_s = 1, I_s
call get_excitation_degree(psi_ref(1,1,J_s), psi_ref(1,1,I_s), degree, N_int)
if(degree /= nex) cycle
if(nex == 3) nzer = nzer + 1
ntot += 1
! if(degree > 3) then
! deg += 1
! cycle
! else if(degree == -10) then
! KKsize = 100000
! else
! KKsize = 1000000
! end if
if(searchance(I_s) < searchance(J_s)) then
i_I = I_s
J = J_s
else
i_I = J_s
J = I_s
end if
KKsize = nlink(1)
if(nex == 0) KKsize = int(float(nlink(1)) / float(nlink(i_I)) * (float(nlink(1)) / 64d0))
!if(KKsize == 0) stop "ZZEO"
do kk = 1 , nlink(i_I), KKsize
write(task,*) I_i, J, kk, int(min(kk+KKsize-1, nlink(i_I)))
call add_task_to_taskserver(zmq_to_qp_run_socket,task)
end do
! do kk = 1 , nlink(i_I)
! k = linked(kk,i_I)
! blok = blokMwen(kk,i_I)
! write(task,*) I_i, J, k, blok
! call add_task_to_taskserver(zmq_to_qp_run_socket,task)
!
! enddo !kk
enddo !J
enddo !I
end do ! nex
print *, "tasked"
! integer(ZMQ_PTR) ∷ collector_thread
! external ∷ ao_bielec_integrals_in_map_collector
! rc = pthread_create(collector_thread, mrsc2_dressing_collector)
print *, nzer, ntot, float(nzer) / float(ntot)
provide nproc
!$OMP PARALLEL DEFAULT(none) SHARED(delta_ii_old,delta_ij_old,delta_ii_s2_old,delta_ij_s2_old) PRIVATE(i) NUM_THREADS(nproc+1)
i = omp_get_thread_num()
if (i==0) then
call mrsc2_dressing_collector(delta_ii_old,delta_ij_old,delta_ii_s2_old,delta_ij_s2_old)
else
call mrsc2_dressing_slave_inproc(i)
endif
!$OMP END PARALLEL
! rc = pthread_join(collector_thread)
call end_parallel_job(zmq_to_qp_run_socket, 'mrsc2')
END_PROVIDER

61
plugins/mrcc_selected/ezfio_interface.irp.f
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@ -1,61 +0,0 @@
! DO NOT MODIFY BY HAND
! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py
! from file /home/scemama/quantum_package/src/mrcc_selected/EZFIO.cfg
BEGIN_PROVIDER [ double precision, thresh_dressed_ci ]
implicit none
BEGIN_DOC
! Threshold on the convergence of the dressed CI energy
END_DOC
logical :: has
PROVIDE ezfio_filename
call ezfio_has_mrcc_selected_thresh_dressed_ci(has)
if (has) then
call ezfio_get_mrcc_selected_thresh_dressed_ci(thresh_dressed_ci)
else
print *, 'mrcc_selected/thresh_dressed_ci not found in EZFIO file'
stop 1
endif
END_PROVIDER
BEGIN_PROVIDER [ integer, n_it_max_dressed_ci ]
implicit none
BEGIN_DOC
! Maximum number of dressed CI iterations
END_DOC
logical :: has
PROVIDE ezfio_filename
call ezfio_has_mrcc_selected_n_it_max_dressed_ci(has)
if (has) then
call ezfio_get_mrcc_selected_n_it_max_dressed_ci(n_it_max_dressed_ci)
else
print *, 'mrcc_selected/n_it_max_dressed_ci not found in EZFIO file'
stop 1
endif
END_PROVIDER
BEGIN_PROVIDER [ integer, lambda_type ]
implicit none
BEGIN_DOC
! lambda type
END_DOC
logical :: has
PROVIDE ezfio_filename
call ezfio_has_mrcc_selected_lambda_type(has)
if (has) then
call ezfio_get_mrcc_selected_lambda_type(lambda_type)
else
print *, 'mrcc_selected/lambda_type not found in EZFIO file'
stop 1
endif
END_PROVIDER

19
plugins/mrcc_selected/mrcc_selected.irp.f
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@ -1,19 +0,0 @@
program mrsc2sub
implicit none
double precision, allocatable :: energy(:)
allocate (energy(N_states))
!mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrcc
mrmode = 3
read_wf = .True.
SOFT_TOUCH read_wf
call print_cas_coefs
call set_generators_bitmasks_as_holes_and_particles
call run(N_states,energy)
if(do_pt2_end)then
call run_pt2(N_states,energy)
endif
deallocate(energy)
end

245
plugins/mrcc_selected/mrcepa0_general.irp.f
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@ -1,245 +0,0 @@
subroutine run(N_st,energy)
implicit none
integer, intent(in) :: N_st
double precision, intent(out) :: energy(N_st)
integer :: i,j
double precision :: E_new, E_old, delta_e
integer :: iteration
double precision :: E_past(4)
integer :: n_it_mrcc_max
double precision :: thresh_mrcc
double precision, allocatable :: lambda(:)
allocate (lambda(N_states))
thresh_mrcc = thresh_dressed_ci
n_it_mrcc_max = n_it_max_dressed_ci
if(n_it_mrcc_max == 1) then
do j=1,N_states_diag
do i=1,N_det
psi_coef(i,j) = CI_eigenvectors_dressed(i,j)
enddo
enddo
SOFT_TOUCH psi_coef ci_energy_dressed
call write_double(6,ci_energy_dressed(1),"Final MRCC energy")
call ezfio_set_mrcepa0_energy(ci_energy_dressed(1))
call save_wavefunction
energy(:) = ci_energy_dressed(:)
else
E_new = 0.d0
delta_E = 1.d0
iteration = 0
lambda = 1.d0
do while (delta_E > thresh_mrcc)
iteration += 1
print *, '==========================='
print *, 'MRCEPA0 Iteration', iteration
print *, '==========================='
print *, ''
E_old = sum(ci_energy_dressed)
call write_double(6,ci_energy_dressed(1),"MRCEPA0 energy")
call diagonalize_ci_dressed(lambda)
E_new = sum(ci_energy_dressed)
delta_E = dabs(E_new - E_old)
call save_wavefunction
call ezfio_set_mrcepa0_energy(ci_energy_dressed(1))
if (iteration >= n_it_mrcc_max) then
exit
endif
enddo
call write_double(6,ci_energy_dressed(1),"Final MRCEPA0 energy")
energy(:) = ci_energy_dressed(:)
endif
end
subroutine print_cas_coefs
implicit none
integer :: i,j
print *, 'CAS'
print *, '==='
do i=1,N_det_cas
print *, (psi_cas_coef(i,j), j=1,N_states)
call debug_det(psi_cas(1,1,i),N_int)
enddo
call write_double(6,ci_energy(1),"Initial CI energy")
end
subroutine run_pt2_old(N_st,energy)
implicit none
integer :: i,j,k
integer, intent(in) :: N_st
double precision, intent(in) :: energy(N_st)
double precision :: pt2_redundant(N_st), pt2(N_st)
double precision :: norm_pert(N_st),H_pert_diag(N_st)
pt2_redundant = 0.d0
pt2 = 0d0
!if(lambda_mrcc_pt2(0) == 0) return
print*,'Last iteration only to compute the PT2'
print * ,'Computing the redundant PT2 contribution'
if (mrmode == 1) then
N_det_generators = lambda_mrcc_kept(0)
N_det_selectors = lambda_mrcc_kept(0)
do i=1,N_det_generators
j = lambda_mrcc_kept(i)
do k=1,N_int
psi_det_generators(k,1,i) = psi_non_ref(k,1,j)
psi_det_generators(k,2,i) = psi_non_ref(k,2,j)
psi_selectors(k,1,i) = psi_non_ref(k,1,j)
psi_selectors(k,2,i) = psi_non_ref(k,2,j)
enddo
do k=1,N_st
psi_coef_generators(i,k) = psi_non_ref_coef(j,k)
psi_selectors_coef(i,k) = psi_non_ref_coef(j,k)
enddo
enddo
else
N_det_generators = N_det_non_ref
N_det_selectors = N_det_non_ref
do i=1,N_det_generators
j = i
do k=1,N_int
psi_det_generators(k,1,i) = psi_non_ref(k,1,j)
psi_det_generators(k,2,i) = psi_non_ref(k,2,j)
psi_selectors(k,1,i) = psi_non_ref(k,1,j)
psi_selectors(k,2,i) = psi_non_ref(k,2,j)
enddo
do k=1,N_st
psi_coef_generators(i,k) = psi_non_ref_coef(j,k)
psi_selectors_coef(i,k) = psi_non_ref_coef(j,k)
enddo
enddo
endif
SOFT_TOUCH N_det_selectors psi_selectors_coef psi_selectors N_det_generators psi_det_generators psi_coef_generators ci_eigenvectors_dressed ci_eigenvectors_s2_dressed ci_electronic_energy_dressed
SOFT_TOUCH psi_ref_coef_diagonalized psi_ref_energy_diagonalized
call H_apply_mrcepa_PT2(pt2_redundant, norm_pert, H_pert_diag, N_st)
print * ,'Computing the remaining contribution'
threshold_selectors = max(threshold_selectors,threshold_selectors_pt2)
threshold_generators = max(threshold_generators,threshold_generators_pt2)
N_det_generators = N_det_non_ref + N_det_ref
N_det_selectors = N_det_non_ref + N_det_ref
psi_det_generators(:,:,:N_det_ref) = psi_ref(:,:,:N_det_ref)
psi_selectors(:,:,:N_det_ref) = psi_ref(:,:,:N_det_ref)
psi_coef_generators(:N_det_ref,:) = psi_ref_coef(:N_det_ref,:)
psi_selectors_coef(:N_det_ref,:) = psi_ref_coef(:N_det_ref,:)
do i=N_det_ref+1,N_det_generators
j = i-N_det_ref
do k=1,N_int
psi_det_generators(k,1,i) = psi_non_ref(k,1,j)
psi_det_generators(k,2,i) = psi_non_ref(k,2,j)
psi_selectors(k,1,i) = psi_non_ref(k,1,j)
psi_selectors(k,2,i) = psi_non_ref(k,2,j)
enddo
do k=1,N_st
psi_coef_generators(i,k) = psi_non_ref_coef(j,k)
psi_selectors_coef(i,k) = psi_non_ref_coef(j,k)
enddo
enddo
SOFT_TOUCH N_det_selectors psi_selectors_coef psi_selectors N_det_generators psi_det_generators psi_coef_generators ci_eigenvectors_dressed ci_eigenvectors_s2_dressed ci_electronic_energy_dressed
SOFT_TOUCH psi_ref_coef_diagonalized psi_ref_energy_diagonalized
call H_apply_mrcepa_PT2(pt2, norm_pert, H_pert_diag, N_st)
print *, "Redundant PT2 :",pt2_redundant
print *, "Full PT2 :",pt2
print *, lambda_mrcc_kept(0), N_det, N_det_ref, psi_coef(1,1), psi_ref_coef(1,1)
pt2 = pt2 - pt2_redundant
print *, 'Final step'
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
print *, 'PT2 = ', pt2
print *, 'E = ', energy
print *, 'E+PT2 = ', energy+pt2
print *, '-----'
call ezfio_set_mrcepa0_energy_pt2(energy(1)+pt2(1))
end
subroutine run_pt2(N_st,energy)
implicit none
integer :: i,j,k
integer, intent(in) :: N_st
double precision, intent(in) :: energy(N_st)
double precision :: pt2(N_st)
double precision :: norm_pert(N_st),H_pert_diag(N_st)
pt2 = 0d0
!if(lambda_mrcc_pt2(0) == 0) return
print*,'Last iteration only to compute the PT2'
N_det_generators = N_det_cas
N_det_selectors = N_det_non_ref
do i=1,N_det_generators
do k=1,N_int
psi_det_generators(k,1,i) = psi_ref(k,1,i)
psi_det_generators(k,2,i) = psi_ref(k,2,i)
enddo
do k=1,N_st
psi_coef_generators(i,k) = psi_ref_coef(i,k)
enddo
enddo
do i=1,N_det
do k=1,N_int
psi_selectors(k,1,i) = psi_det_sorted(k,1,i)
psi_selectors(k,2,i) = psi_det_sorted(k,2,i)
enddo
do k=1,N_st
psi_selectors_coef(i,k) = psi_coef_sorted(i,k)
enddo
enddo
SOFT_TOUCH N_det_selectors psi_selectors_coef psi_selectors N_det_generators psi_det_generators psi_coef_generators ci_eigenvectors_dressed ci_eigenvectors_s2_dressed ci_electronic_energy_dressed
SOFT_TOUCH psi_ref_coef_diagonalized psi_ref_energy_diagonalized
call H_apply_mrcepa_PT2(pt2, norm_pert, H_pert_diag, N_st)
! call ezfio_set_full_ci_energy_pt2(energy+pt2)
print *, 'Final step'
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
print *, 'PT2 = ', pt2
print *, 'E = ', energy
print *, 'E+PT2 = ', energy+pt2
print *, '-----'
call ezfio_set_mrcepa0_energy_pt2(energy(1)+pt2(1))
end