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Code Issues Releases Wiki Activity

Cleaned correlation_energy_ratio_max

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This commit is contained in:
Anthony Scemama 2017-04-21 22:59:42 +02:00
parent 4dd50301f1
commit 23d7794109
4 changed files with 57 additions and 60 deletions
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30
plugins/CAS_SD_ZMQ/cassd_zmq.irp.f
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@ -9,6 +9,15 @@ program fci_zmq
allocate (pt2(N_states))
double precision :: hf_energy_ref
logical :: has
call ezfio_has_hartree_fock_energy(has)
if (has) then
call ezfio_get_hartree_fock_energy(hf_energy_ref)
else
hf_energy_ref = ref_bitmask_energy
endif
pt2 = 1.d0
threshold_davidson_in = threshold_davidson
threshold_davidson = threshold_davidson_in * 100.d0
@ -41,10 +50,23 @@ program fci_zmq
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) )
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
double precision :: correlation_energy_ratio
correlation_energy_ratio = E_CI_before(1) - hf_energy_ref
correlation_energy_ratio = correlation_energy_ratio / (correlation_energy_ratio + pt2(1))
do while ( &
(N_det < N_det_max) .and. &
(maxval(abs(pt2(1:N_states))) > pt2_max) .and. &
(correlation_energy_ratio < correlation_energy_ratio_max) &
)
correlation_energy_ratio = E_CI_before(1) - hf_energy_ref
correlation_energy_ratio = correlation_energy_ratio / (correlation_energy_ratio + pt2(1))
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
print*, 'correlation_ratio = ', correlation_energy_ratio
do k=1, N_states
print*,'State ',k
print *, 'PT2 = ', pt2(k)

46
plugins/Full_CI_ZMQ/fci_zmq.irp.f
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@ -10,11 +10,14 @@ program fci_zmq
allocate (pt2(N_states))
IF (correlation_energy_ratio_max .NE. 1.d0) THEN
DOUBLE PRECISION :: hf_energy_ref
CALL ezfio_get_hartree_fock_energy(hf_energy_ref)
END IF
double precision :: hf_energy_ref
logical :: has
call ezfio_has_hartree_fock_energy(has)
if (has) then
call ezfio_get_hartree_fock_energy(hf_energy_ref)
else
hf_energy_ref = ref_bitmask_energy
endif
pt2 = 1.d0
threshold_davidson_in = threshold_davidson
@ -47,28 +50,22 @@ program fci_zmq
E_CI_before(1:N_states) = CI_energy(1:N_states)
n_det_before = 0
double precision :: correlation_energy_ratio
correlation_energy_ratio = E_CI_before(1) - hf_energy_ref
correlation_energy_ratio = correlation_energy_ratio / (correlation_energy_ratio + pt2(1))
do while ( (N_det < N_det_max) .and. (maxval(abs(pt2(1:N_states))) > pt2_max) )
do while ( &
(N_det < N_det_max) .and. &
(maxval(abs(pt2(1:N_states))) > pt2_max) .and. &
(correlation_energy_ratio < correlation_energy_ratio_max) &
)
IF (correlation_energy_ratio_max .NE. 1.d0) THEN
DOUBLE PRECISION :: correlation_energy_var, correlation_energy_var_ratio
correlation_energy_var = MAXVAL(E_CI_before) - hf_energy_ref
correlation_energy_var_ratio = correlation_energy_var / (correlation_energy_var + MAXVAL(pt2(:)))
IF (correlation_energy_ratio_max < correlation_energy_var_ratio) THEN
EXIT
ENDIF
ENDIF
correlation_energy_ratio = E_CI_before(1) - hf_energy_ref
correlation_energy_ratio = correlation_energy_ratio / (correlation_energy_ratio + pt2(1))
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
IF (correlation_energy_ratio_max .NE. 1.d0) THEN
print*, 'correlation_ratio = ', correlation_energy_var
ENDIF
print*, 'correlation_ratio = ', correlation_energy_ratio
do k=1, N_states
print*,'State ',k
@ -76,6 +73,7 @@ program fci_zmq
print *, 'E = ', CI_energy(k)
print *, 'E(before)+PT2 = ', E_CI_before(k)+pt2(k)
enddo
print *, '-----'
if(N_states.gt.1)then
print*,'Variational Energy difference'
@ -130,8 +128,8 @@ program fci_zmq
double precision :: relative_error
relative_error=1.d-3
pt2 = 0.d0
call ZMQ_pt2(pt2,relative_error)
!call ZMQ_selection(0, pt2)! pour non-stochastic
call ZMQ_pt2(pt2,relative_error) ! Stochastic PT2
!call ZMQ_selection(0, pt2) ! Deterministic PT2
print *, 'Final step'
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states

11
plugins/Perturbation/EZFIO.cfg
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@ -11,17 +11,10 @@ doc: The selection process stops when the largest PT2 (for all the state) is low
interface: ezfio,provider,ocaml
default: 0.0001
[var_pt2_ratio]
type: Normalized_float
doc: The selection process stops when the energy ratio variational/(variational+PT2)
is equal to var_pt2_ratio. (Obsolete. Need to be removed)
interface: ezfio,provider,ocaml
default: 0.75
[correlation_energy_ratio_max]
type: Normalized_float
doc: The selection process stops at a fixed correlation ratio (usefull for getting same accuracy between molecules)
Defined as (E_CI-E_HF)/ (E_CI+PT2 - E_HF) If Ratio eq 1 it will not be used. (E_HF) is not required.
doc: The selection process stops at a fixed correlation ratio (useful for getting same accuracy between molecules)
Defined as (E_CI-E_HF)/ (E_CI+PT2 - E_HF). (E_HF) is not required.
interface: ezfio,provider,ocaml
default: 1.00

30
src/Utils/util.irp.f
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@ -234,30 +234,14 @@ double precision function dble_logfact(n) result(logfact2)
! n!!
END_DOC
integer :: n
double precision, save :: memo(1:100)
integer, save :: memomax = 1
ASSERT (iand(n,1) /= 0)
if (n<=memomax) then
if (n<3) then
logfact2 = 0.d0
else
logfact2 = memo(n)
endif
return
endif
integer :: i
memo(1) = 0.d0
do i=memomax+2,min(n,99),2
memo(i) = memo(i-2)+ dlog(dble(i))
enddo
memomax = min(n,99)
logfact2 = memo(memomax)
do i=101,n,2
logfact2 += dlog(dble(i))
integer :: k
double precision :: prod
prod=0.d0
do k=2,n,2
prod=prod+dlog(dfloat(k))
enddo
logfact2=prod
return
end function