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quantum_package
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Fixed Travis

This commit is contained in:
Anthony Scemama 2016-11-30 17:33:34 +01:00
parent afcac055ca
commit bc1e564f17
6 changed files with 69 additions and 45 deletions
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47
plugins/CAS_SD_ZMQ/cassd_zmq.irp.f
View File

@ -5,11 +5,15 @@ program fci_zmq
double precision, allocatable :: pt2(:)
integer :: degree
double precision :: threshold_davidson_in
allocate (pt2(N_states))
pt2 = 1.d0
diag_algorithm = "Lapack"
threshold_davidson_in = threshold_davidson
threshold_davidson = 1.d-5
SOFT_TOUCH threshold_davidson
if (N_det > N_det_max) then
call diagonalize_CI
@ -33,20 +37,11 @@ program fci_zmq
double precision :: E_CI_before(N_states)
integer :: n_det_before
integer :: n_det_before, to_select
print*,'Beginning the selection ...'
E_CI_before(1:N_states) = CI_energy(1:N_states)
do while ( (N_det < N_det_max) .and. (maxval(abs(pt2(1:N_states))) > pt2_max) )
n_det_before = N_det
call ZMQ_selection(max(256-N_det, N_det), pt2)
PROVIDE psi_coef
PROVIDE psi_det
PROVIDE psi_det_sorted
call diagonalize_CI
call save_wavefunction
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
@ -71,12 +66,38 @@ program fci_zmq
endif
E_CI_before(1:N_states) = CI_energy(1:N_states)
call ezfio_set_cas_sd_zmq_energy(CI_energy(1))
n_det_before = N_det
to_select = 3*N_det
to_select = max(256-to_select, to_select)
to_select = min(to_select,N_det_max-n_det_before)
call ZMQ_selection(to_select, pt2)
PROVIDE psi_coef
PROVIDE psi_det
PROVIDE psi_det_sorted
if (N_det == N_det_max) then
threshold_davidson = threshold_davidson_in
TOUCH threshold_davidson
endif
call diagonalize_CI
call save_wavefunction
call ezfio_set_cas_sd_zmq_energy(CI_energy(1))
enddo
if (N_det < N_det_max) then
threshold_davidson = threshold_davidson_in
TOUCH threshold_davidson
call diagonalize_CI
call save_wavefunction
call ezfio_set_cas_sd_zmq_energy(CI_energy(1))
endif
integer :: exc_max, degree_min
exc_max = 0
print *, 'CAS determinants : ', N_det_cas
do i=1,min(N_det_cas,10)
do i=1,min(N_det_cas,20)
do k=i,N_det_cas
call get_excitation_degree(psi_cas(1,1,k),psi_cas(1,1,i),degree,N_int)
exc_max = max(exc_max,degree)
@ -108,7 +129,7 @@ program fci_zmq
endif
call save_wavefunction
call ezfio_set_cas_sd_zmq_energy(CI_energy(1))
call ezfio_set_cas_sd_zmq_energy_pt2(E_CI_before+pt2)
call ezfio_set_cas_sd_zmq_energy_pt2(E_CI_before(1)+pt2(1))
end

60
plugins/Full_CI_ZMQ/fci_zmq.irp.f
View File

@ -11,10 +11,9 @@ program fci_zmq
allocate (pt2(N_states))
pt2 = 1.d0
diag_algorithm = "Lapack"
threshold_davidson_in = threshold_davidson
threshold_davidson = 1.d-5
SOFT_TOUCH threshold_davidson
threshold_davidson = 1.d-4
if (N_det > N_det_max) then
call diagonalize_CI
@ -43,31 +42,6 @@ program fci_zmq
n_det_before = 0
do while ( (N_det < N_det_max) .and. (maxval(abs(pt2(1:N_states))) > pt2_max) )
n_det_before = N_det
to_select = 3*N_det
to_select = max(1024-to_select, to_select)
to_select = min(to_select, N_det_max-n_det_before)
call ZMQ_selection(to_select, pt2)
PROVIDE psi_coef
PROVIDE psi_det
PROVIDE psi_det_sorted
if (N_det == N_det_max) then
threshold_davidson = threshold_davidson_in
SOFT_TOUCH threshold_davidson
endif
call diagonalize_CI
call save_wavefunction
! 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
! call diagonalize_CI
! call save_wavefunction
! endif
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
@ -91,9 +65,35 @@ program fci_zmq
enddo
endif
E_CI_before(1:N_states) = CI_energy(1:N_states)
call ezfio_set_full_ci_zmq_energy(CI_energy)
call ezfio_set_full_ci_zmq_energy(CI_energy(1))
n_det_before = N_det
to_select = 3*N_det
to_select = max(1024-to_select, to_select)
to_select = min(to_select, N_det_max-n_det_before)
call ZMQ_selection(to_select, pt2)
PROVIDE psi_coef
PROVIDE psi_det
PROVIDE psi_det_sorted
if (N_det == N_det_max) then
threshold_davidson = threshold_davidson_in
TOUCH threshold_davidson
endif
call diagonalize_CI
call save_wavefunction
call ezfio_set_full_ci_zmq_energy(CI_energy(1))
enddo
if (N_det < N_det_max) then
threshold_davidson = threshold_davidson_in
SOFT_TOUCH threshold_davidson
call diagonalize_CI
call save_wavefunction
call ezfio_set_full_ci_zmq_energy(CI_energy(1))
endif
if(do_pt2_end)then
print*,'Last iteration only to compute the PT2'
threshold_selectors = max(threshold_selectors,threshold_selectors_pt2)
@ -111,9 +111,11 @@ program fci_zmq
print *, 'E+PT2 = ', E_CI_before+pt2
print *, '-----'
enddo
call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before+pt2)
call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before(1)+pt2(1))
endif
call save_wavefunction
call ezfio_set_full_ci_zmq_energy(CI_energy(1))
call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before(1)+pt2(1))
end

1
src/Davidson/diagonalize_CI.irp.f
View File

@ -40,6 +40,7 @@ END_PROVIDER
double precision, allocatable :: e_array(:)
integer, allocatable :: iorder(:)
PROVIDE threshold_davidson
! Guess values for the "N_states" states of the CI_eigenvectors
do j=1,min(N_states,N_det)
do i=1,N_det

2
tests/bats/cassd.bats
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@ -13,7 +13,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
qp_set_mo_class $INPUT -core "[1]" -inact "[2,5]" -act "[3,4,6,7]" -virt "[8-24]"
qp_run cassd_zmq $INPUT
energy="$(ezfio get cas_sd_zmq energy_pt2)"
eq $energy -76.23109 2.E-5
eq $energy -76.231196 2.E-5
ezfio set determinants n_det_max 2048
ezfio set determinants read_wf True

2
tests/bats/mrcepa0.bats
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@ -16,7 +16,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
ezfio set mrcepa0 n_it_max_dressed_ci 3
qp_run $EXE $INPUT
energy="$(ezfio get mrcepa0 energy_pt2)"
eq $energy -76.238562120457431 1.e-4
eq $energy -76.238562192068 1.e-4
}
@test "MRCC H2O cc-pVDZ" {

2
tests/bats/pseudo.bats
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@ -48,6 +48,6 @@ function run_FCI_ZMQ() {
@test "FCI H2O VDZ pseudo" {
qp_set_mo_class h2o_pseudo.ezfio -core "[1]" -act "[2-12]" -del "[13-23]"
run_FCI_ZMQ h2o_pseudo.ezfio 2000 -0.170399597228904E+02 -0.170400168816800E+02
run_FCI_ZMQ h2o_pseudo.ezfio 2000 -17.0399584106077 -17.0400170044515
}