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Code Issues Releases Wiki Activity

Fixed ddcc1a5

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This commit is contained in:
Anthony Scemama 2017-06-26 20:35:07 +02:00
parent 78741169d8
commit c2cbe390e1
20 changed files with 258 additions and 258 deletions
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2
plugins/CAS_SD_ZMQ/cassd_zmq.irp.f
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@ -132,7 +132,7 @@ program cassd_zmq
enddo
print *, 'Max excitation degree in the CAS :', exc_max
if(do_pt2_end)then
if(do_pt2)then
print*,'Last iteration only to compute the PT2'
threshold_selectors = max(threshold_selectors,threshold_selectors_pt2)
threshold_generators = max(threshold_generators,threshold_generators_pt2)

4
plugins/DDCI_selected/EZFIO.cfg
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@ -1,4 +0,0 @@
[energy]
type: double precision
doc: "Calculated CAS-SD energy"
interface: ezfio

16
plugins/DDCI_selected/H_apply.irp.f
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@ -1,16 +0,0 @@
use bitmasks
BEGIN_SHELL [ /usr/bin/env python ]
from generate_h_apply import *
s = H_apply("DDCI_selection")
s.set_selection_pt2("epstein_nesbet_2x2")
s.set_filter_2h_2p()
print s
s = H_apply("DDCI_PT2")
s.set_perturbation("epstein_nesbet_2x2")
s.set_filter_2h_2p()
print s
END_SHELL

1
plugins/DDCI_selected/NEEDED_CHILDREN_MODULES
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@ -1 +0,0 @@
Perturbation Selectors_full Generators_CAS Davidson

130
plugins/DDCI_selected/README.rst
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@ -1,130 +0,0 @@
====================
DDCI_selected Module
====================
Documentation
=============
.. Do not edit this section. It was auto-generated from the
.. by the `update_README.py` script.
`ddci <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/ddci.irp.f#L1>`_
Undocumented
`h_apply_ddci_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/H_apply.irp.f_shell_15#L1271>`_
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_ddci_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/H_apply.irp.f_shell_15#L776>`_
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_ddci_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/H_apply.irp.f_shell_15#L1086>`_
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_ddci_selection <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/H_apply.irp.f_shell_15#L530>`_
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_ddci_selection_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/H_apply.irp.f_shell_15#L1>`_
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_ddci_selection_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/H_apply.irp.f_shell_15#L331>`_
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
Needed Modules
==============
.. Do not edit this section. It was auto-generated from the
.. by the `update_README.py` script.
.. image:: tree_dependency.png
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
* `Generators_CAS <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS>`_
Needed Modules
==============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
.. image:: tree_dependency.png
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation>`_
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full>`_
* `Generators_CAS <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_CAS>`_
Documentation
=============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
`ddci <http://github.com/LCPQ/quantum_package/tree/master/plugins/DDCI_selected/ddci.irp.f#L1>`_
Undocumented
h_apply_ddci_pt2
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
h_apply_ddci_pt2_diexc
Undocumented
h_apply_ddci_pt2_diexcorg
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
h_apply_ddci_pt2_diexcp
Undocumented
h_apply_ddci_pt2_monoexc
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
h_apply_ddci_selection
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
h_apply_ddci_selection_diexc
Undocumented
h_apply_ddci_selection_diexcorg
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
h_apply_ddci_selection_diexcp
Undocumented
h_apply_ddci_selection_monoexc
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.

77
plugins/DDCI_selected/ddci.irp.f
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@ -1,77 +0,0 @@
program ddci
implicit none
integer :: i,k
double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:),E_before(:)
integer :: N_st, degree
N_st = N_states_diag
allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st),E_before(N_st))
character*(64) :: perturbation
pt2 = 1.d0
diag_algorithm = "Lapack"
if (N_det > N_det_max) then
call diagonalize_CI
call save_wavefunction
psi_det = psi_det_sorted
psi_coef = psi_coef_sorted
N_det = N_det_max
soft_touch N_det psi_det psi_coef
call diagonalize_CI
call save_wavefunction
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
print *, 'PT2 = ', pt2
print *, 'E = ', CI_energy
print *, 'E+PT2 = ', CI_energy+pt2
print *, '-----'
endif
call set_bitmask_particl_as_input(reunion_of_bitmask)
call set_bitmask_hole_as_input(reunion_of_bitmask)
do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max)
call H_apply_DDCI_selection(pt2, norm_pert, H_pert_diag, N_st)
PROVIDE psi_coef
PROVIDE psi_det
PROVIDE psi_det_sorted
if (N_det > N_det_max) then
psi_det = psi_det_sorted
psi_coef = psi_coef_sorted
N_det = N_det_max
soft_touch N_det psi_det psi_coef
endif
call diagonalize_CI
call save_wavefunction
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
print *, 'PT2 = ', pt2
print *, 'E = ', CI_energy
print *, 'E+PT2 = ', E_before+pt2
print *, '-----'
if(N_states_diag.gt.1)then
print*,'Variational Energy difference'
do i = 2, N_st
print*,'Delta E = ',CI_energy(i) - CI_energy(1)
enddo
endif
if(N_states.gt.1)then
print*,'Variational + perturbative Energy difference'
do i = 2, N_st
print*,'Delta E = ',E_before(i)+ pt2(i) - (E_before(1) + pt2(1))
enddo
endif
E_before = CI_energy
call ezfio_set_ddci_selected_energy(CI_energy)
enddo
if(do_pt2_end)then
call H_apply_DDCI_pt2(pt2, norm_pert, H_pert_diag, N_st)
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
print *, 'PT2 = ', pt2
print *, 'E = ', CI_energy
print *, 'E+PT2 = ', CI_energy+pt2
endif
end

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plugins/DDCI_selected/tree_dependency.png
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15
plugins/Full_CI_ZMQ/fci_zmq.irp.f
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@ -139,6 +139,13 @@ program fci_zmq
enddo
endif
if (N_det < N_det_max) then
threshold_davidson = threshold_davidson_in
call diagonalize_CI
call save_wavefunction
call ezfio_set_full_ci_zmq_energy(CI_energy(1))
endif
if (do_pt2) then
pt2 = 0.d0
if (N_states == 1) then
@ -155,15 +162,7 @@ program fci_zmq
SOFT_TOUCH threshold_selectors threshold_generators
call ZMQ_selection(0, pt2) ! Deterministic PT2
endif
endif
if (N_det < N_det_max) then
threshold_davidson = threshold_davidson_in
call diagonalize_CI
call save_wavefunction
call ezfio_set_full_ci_zmq_energy(CI_energy(1))
call ezfio_set_full_ci_zmq_energy_pt2(CI_energy(1)+pt2(1))
endif

1
plugins/Selectors_CASSD/NEEDED_CHILDREN_MODULES Normal file
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@ -0,0 +1 @@

12
plugins/Selectors_CASSD/README.rst Normal file
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@ -0,0 +1,12 @@
===============
Selectors_CASSD
===============
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.

95
plugins/Selectors_CASSD/selectors.irp.f Normal file
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@ -0,0 +1,95 @@
use bitmasks
BEGIN_PROVIDER [ integer, psi_selectors_size ]
implicit none
psi_selectors_size = psi_det_size
END_PROVIDER
BEGIN_PROVIDER [ integer, N_det_selectors]
implicit none
BEGIN_DOC
! For Single reference wave functions, the number of selectors is 1 : the
! Hartree-Fock determinant
END_DOC
N_det_selectors = N_det
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_selectors, (N_int,2,psi_selectors_size) ]
&BEGIN_PROVIDER [ double precision, psi_selectors_coef, (psi_selectors_size,N_states) ]
implicit none
BEGIN_DOC
! Determinants on which we apply <i|H|psi> for perturbation.
END_DOC
integer :: i, k, l, m
logical :: good
do i=1,N_det_generators
do k=1,N_int
psi_selectors(k,1,i) = psi_det_generators(k,1,i)
psi_selectors(k,2,i) = psi_det_generators(k,2,i)
enddo
enddo
do k=1,N_states
do i=1,N_det_generators
psi_selectors_coef(i,k) = psi_coef_generators(i,k)
enddo
enddo
m=N_det_generators
do i=1,N_det
do l=1,n_cas_bitmask
good = .True.
do k=1,N_int
good = good .and. ( &
iand(not(cas_bitmask(k,1,l)), psi_det_sorted(k,1,i)) == &
iand(not(cas_bitmask(k,1,l)), HF_bitmask(k,1)) .and. ( &
iand(not(cas_bitmask(k,2,l)), psi_det_sorted(k,2,i)) == &
iand(not(cas_bitmask(k,2,l)), HF_bitmask(k,2) )) )
enddo
if (good) then
exit
endif
enddo
if (.not.good) then
m = m+1
do k=1,N_int
psi_selectors(k,1,m) = psi_det_sorted(k,1,i)
psi_selectors(k,2,m) = psi_det_sorted(k,2,i)
enddo
psi_selectors_coef(m,:) = psi_coef_sorted(i,:)
endif
enddo
if (N_det /= m) then
print *, N_det, m
stop 'N_det /= m'
endif
END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_selectors_coef_transp, (N_states,psi_selectors_size) ]
implicit none
BEGIN_DOC
! Transposed psi_selectors
END_DOC
integer :: i,k
do i=1,N_det_selectors
do k=1,N_states
psi_selectors_coef_transp(k,i) = psi_selectors_coef(i,k)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_selectors_diag_h_mat, (psi_selectors_size) ]
implicit none
BEGIN_DOC
! Diagonal elements of the H matrix for each selectors
END_DOC
integer :: i
double precision :: diag_H_mat_elem
do i = 1, N_det_selectors
psi_selectors_diag_h_mat(i) = diag_H_mat_elem(psi_selectors(1,1,i),N_int)
enddo
END_PROVIDER

121
plugins/Selectors_CASSD/zmq.irp.f Normal file
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@ -0,0 +1,121 @@
subroutine zmq_put_psi(zmq_to_qp_run_socket,worker_id, energy, size_energy)
use f77_zmq
implicit none
BEGIN_DOC
! Put the wave function on the qp_run scheduler
END_DOC
integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket
integer, intent(in) :: worker_id
integer, intent(in) :: size_energy
double precision, intent(out) :: energy(size_energy)
integer :: rc
integer*8 :: rc8
character*(256) :: msg
write(msg,*) 'put_psi ', worker_id, N_states, N_det, psi_det_size, n_det_generators, n_det_selectors
rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),ZMQ_SNDMORE)
if (rc /= len(trim(msg))) then
print *, 'f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),ZMQ_SNDMORE)'
stop 'error'
endif
rc8 = f77_zmq_send8(zmq_to_qp_run_socket,psi_det,N_int*2_8*N_det*bit_kind,ZMQ_SNDMORE)
if (rc8 /= N_int*2_8*N_det*bit_kind) then
print *, 'f77_zmq_send8(zmq_to_qp_run_socket,psi_det,N_int*2_8*N_det*bit_kind,ZMQ_SNDMORE)'
stop 'error'
endif
rc8 = f77_zmq_send8(zmq_to_qp_run_socket,psi_coef,psi_det_size*N_states*8_8,ZMQ_SNDMORE)
if (rc8 /= psi_det_size*N_states*8_8) then
print *, 'f77_zmq_send8(zmq_to_qp_run_socket,psi_coef,psi_det_size*N_states*8_8,ZMQ_SNDMORE)'
stop 'error'
endif
rc = f77_zmq_send(zmq_to_qp_run_socket,energy,size_energy*8,0)
if (rc /= size_energy*8) then
print *, 'f77_zmq_send(zmq_to_qp_run_socket,energy,size_energy*8,0)'
stop 'error'
endif
rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0)
if (msg(1:rc) /= 'put_psi_reply 1') then
print *, rc, trim(msg)
print *, 'Error in put_psi_reply'
stop 'error'
endif
end
subroutine zmq_get_psi(zmq_to_qp_run_socket, worker_id, energy, size_energy)
use f77_zmq
implicit none
BEGIN_DOC
! Get the wave function from the qp_run scheduler
END_DOC
integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket
integer, intent(in) :: worker_id
integer, intent(in) :: size_energy
double precision, intent(out) :: energy(size_energy)
integer :: rc
integer*8 :: rc8
character*(64) :: msg
write(msg,*) 'get_psi ', worker_id
rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),0)
if (rc /= len(trim(msg))) then
print *, 'f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),0)'
stop 'error'
endif
rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0)
if (msg(1:13) /= 'get_psi_reply') then
print *, rc, trim(msg)
print *, 'Error in get_psi_reply'
stop 'error'
endif
integer :: N_states_read, N_det_read, psi_det_size_read
integer :: N_det_selectors_read, N_det_generators_read
read(msg(14:rc),*) N_states_read, N_det_read, psi_det_size_read, &
N_det_generators_read, N_det_selectors_read
N_states = N_states_read
N_det = N_det_read
psi_det_size = psi_det_size_read
TOUCH psi_det_size N_det N_states
rc8 = f77_zmq_recv8(zmq_to_qp_run_socket,psi_det,N_int*2_8*N_det*bit_kind,0)
if (rc8 /= N_int*2_8*N_det*bit_kind) then
print *, 'f77_zmq_recv(zmq_to_qp_run_socket,psi_det,N_int*2*N_det*bit_kind,ZMQ_SNDMORE)'
stop 'error'
endif
rc8 = f77_zmq_recv8(zmq_to_qp_run_socket,psi_coef,psi_det_size*N_states*8_8,0)
if (rc8 /= psi_det_size*N_states*8_8) then
print *, '77_zmq_recv8(zmq_to_qp_run_socket,psi_coef,psi_det_size*N_states*8_8,ZMQ_SNDMORE)'
stop 'error'
endif
TOUCH psi_det psi_coef
rc = f77_zmq_recv(zmq_to_qp_run_socket,energy,size_energy*8,0)
if (rc /= size_energy*8) then
print *, '77_zmq_recv(zmq_to_qp_run_socket,energy,size_energy*8,0)'
stop 'error'
endif
if (N_det_generators_read > 0) then
N_det_generators = N_det_generators_read
TOUCH N_det_generators
endif
if (N_det_selectors_read > 0) then
N_det_selectors = N_det_selectors_read
TOUCH N_det_selectors
endif
end

7
plugins/mrcepa0/dressing.irp.f
View File

@ -410,13 +410,6 @@ end
END_PROVIDER
BEGIN_PROVIDER [ integer, HP, (2,N_det_non_ref) ]
integer :: i
do i=1,N_det_non_ref
call getHP(psi_non_ref(1,1,i), HP(1,i), HP(2,i), N_int)
end do
END_PROVIDER
BEGIN_PROVIDER [ integer, cepa0_shortcut, (0:N_det_non_ref+1) ]
&BEGIN_PROVIDER [ integer, det_cepa0_idx, (N_det_non_ref) ]
&BEGIN_PROVIDER [ integer(bit_kind), det_cepa0_active, (N_int,2,N_det_non_ref) ]

8
plugins/mrcepa0/dressing_slave.irp.f
View File

@ -39,6 +39,7 @@ subroutine mrsc2_dressing_slave(thread,iproc)
double precision, allocatable :: delta(:,:,:), delta_s2(:,:,:)
integer, allocatable :: hp(:,:)
integer :: i_state, i, i_I, J, k, k2, k1, kk, ll, degree, degree2, m, l, deg, ni, m2
@ -66,6 +67,12 @@ subroutine mrsc2_dressing_slave(thread,iproc)
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))
allocate(hp(2,N_det_non_ref))
do i=1,N_det_non_ref
call getHP(psi_non_ref(1,1,i), HP(1,i), HP(2,i), N_int)
end do
do
call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task)
if (task_id == 0) exit
@ -171,7 +178,6 @@ subroutine mrsc2_dressing_slave(thread,iproc)
call apply_excitation(psi_non_ref(1,1,i),exc_Ik,det_tmp,ok,N_int)
if(.not. ok) cycle
if(HP(1,i) + HP(1,k) <= 2 .and. HP(2,i) + HP(2,k) <= 2) then
! if(is_in_wavefunction(det_tmp, N_int)) cycle
cycle
end if

6
src/MO_Basis/ao_ortho_canonical.irp.f
View File

@ -106,9 +106,9 @@ END_PROVIDER
ao_ortho_canonical_coef(i,i) = 1.d0
enddo
call ortho_lowdin(ao_overlap,size(ao_overlap,1),ao_num,ao_ortho_canonical_coef,size(ao_ortho_canonical_coef,1),ao_num)
ao_ortho_canonical_num=ao_num
return
!call ortho_lowdin(ao_overlap,size(ao_overlap,1),ao_num,ao_ortho_canonical_coef,size(ao_ortho_canonical_coef,1),ao_num)
!ao_ortho_canonical_num=ao_num
!return
if (ao_cartesian) then

2
src/Utils/LinearAlgebra.irp.f
View File

@ -361,7 +361,7 @@ subroutine find_rotation(A,LDA,B,m,C,n)
double precision, allocatable :: A_inv(:,:)
allocate(A_inv(LDA,n))
call get_pseudo_inverse(A,m,n,A_inv,LDA)
call get_pseudo_inverse(A,LDA,m,n,A_inv,LDA)
integer :: i,j,k
call dgemm('N','N',n,n,m,1.d0,A_inv,n,B,LDA,0.d0,C,n)

5
src/ZMQ/utils.irp.f
View File

@ -844,7 +844,7 @@ subroutine get_task_from_taskserver(zmq_to_qp_run_socket,worker_id,task_id,task)
integer, intent(out) :: task_id
character*(512), intent(out) :: task
character*(512) :: message
character*(1024) :: message
character*(64) :: reply
integer :: rc, sze
@ -858,7 +858,8 @@ subroutine get_task_from_taskserver(zmq_to_qp_run_socket,worker_id,task_id,task)
endif
message = repeat(' ',512)
rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 510, 0)
rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 1024, 0)
rc = min(1024,rc)
read(message(1:rc),*) reply
if (trim(reply) == 'get_task_reply') then
read(message(1:rc),*) reply, task_id

4
tests/bats/cassd.bats
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@ -8,7 +8,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
rm -rf work/h2o.ezfio/determinants/
qp_edit -c $INPUT
ezfio set_file $INPUT
ezfio set perturbation do_pt2_end True
ezfio set perturbation do_pt2 True
ezfio set determinants n_det_max 16384
qp_set_mo_class $INPUT -core "[1]" -inact "[2,5]" -act "[3,4,6,7]" -virt "[8-24]"
qp_run cassd_zmq $INPUT
@ -17,7 +17,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
ezfio set determinants n_det_max 1024
ezfio set determinants read_wf True
ezfio set perturbation do_pt2_end True
ezfio set perturbation do_pt2 True
qp_run cassd_zmq $INPUT
ezfio set determinants read_wf False
energy="$(ezfio get cas_sd_zmq energy)"

4
tests/bats/fci.bats
View File

@ -7,7 +7,7 @@ function run_FCI() {
test_exe full_ci || skip
qp_edit -c $1
ezfio set_file $1
ezfio set perturbation do_pt2_end True
ezfio set perturbation do_pt2 True
ezfio set determinants n_det_max $2
ezfio set davidson threshold_davidson 1.e-10
@ -23,7 +23,7 @@ function run_FCI_ZMQ() {
test_exe fci_zmq || skip
qp_edit -c $1
ezfio set_file $1
ezfio set perturbation do_pt2_end True
ezfio set perturbation do_pt2 True
ezfio set determinants n_det_max $2
ezfio set davidson threshold_davidson 1.e-10

2
tests/bats/pseudo.bats
View File

@ -26,7 +26,7 @@ function run_FCI_ZMQ() {
test_exe fci_zmq|| skip
qp_edit -c $1
ezfio set_file $1
ezfio set perturbation do_pt2_end True
ezfio set perturbation do_pt2 True
ezfio set determinants n_det_max $2
ezfio set davidson threshold_davidson 1.e-10