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Merge pull request #11 from scemama/master

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merge with scemama
This commit is contained in:
garniron 2016-03-31 17:12:38 +02:00
commit e955ef02e1
7 changed files with 129 additions and 90 deletions
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4
plugins/MRCC_CASSD/EZFIO.cfg
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@ -7,11 +7,11 @@ interface: ezfio
type: Threshold
doc: Threshold on the convergence of the MRCC energy
interface: ezfio,provider,ocaml
default: 1.e-7
default: 1.e-5
[n_it_mrcc_max]
type: Strictly_positive_int
doc: Maximum number of MRCC iterations
interface: ezfio,provider,ocaml
default: 20
default: 10

45
plugins/MRCC_CASSD/mrcc_cassd.irp.f
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@ -1,13 +1,46 @@
program mrcc
implicit none
if (.not.read_wf) then
print *, 'read_wf has to be true.'
stop 1
endif
read_wf = .True.
SOFT_TOUCH read_wf
call print_cas_coefs
call run_mrcc
call set_generators_bitmasks_as_holes_and_particles
call run
end
subroutine run
implicit none
integer :: i
double precision :: E_new, E_old, delta_e
integer :: iteration
double precision :: E_past(4), lambda
E_new = 0.d0
delta_E = 1.d0
iteration = 0
lambda = 1.d0
do while (delta_E > thresh_mrcc)
iteration += 1
print *, '==========================='
print *, 'MRCC Iteration', iteration
print *, '==========================='
print *, ''
E_old = sum(ci_energy_dressed)
call write_double(6,ci_energy_dressed(1),"MRCC 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_mrcc_cassd_energy(ci_energy_dressed(1))
if (iteration > n_it_mrcc_max) then
exit
endif
enddo
call write_double(6,ci_energy_dressed(1),"Final MRCC energy")
end
subroutine print_cas_coefs
implicit none
@ -18,7 +51,7 @@ subroutine print_cas_coefs
print *, psi_cas_coef(i,:)
call debug_det(psi_cas(1,1,i),N_int)
enddo
call write_double(6,ci_energy(1),"Initial CI energy")
end

41
plugins/MRCC_CASSD/mrcc_noiter.irp.f Normal file
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@ -0,0 +1,41 @@
program mrcc_noiter
implicit none
read_wf = .True.
SOFT_TOUCH read_wf
call print_cas_coefs
call set_generators_bitmasks_as_holes_and_particles
call run
end
subroutine run
implicit none
double precision :: lambda
integer :: i,j
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_mrcc_cassd_energy(ci_energy_dressed(1))
call save_wavefunction
end
subroutine print_cas_coefs
implicit none
integer :: i,j
print *, 'CAS'
print *, '==='
do i=1,N_det_cas
print *, psi_cas_coef(i,:)
call debug_det(psi_cas(1,1,i),N_int)
enddo
call write_double(6,ci_energy(1),"Initial CI energy")
end

12
plugins/MRCC_Utils/mrcc_general.irp.f
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@ -11,12 +11,13 @@ subroutine mrcc_iterations
double precision :: E_new, E_old, delta_e
integer :: iteration,i_oscillations
double precision :: E_past(4)
double precision :: E_past(4), lambda
E_new = 0.d0
delta_E = 1.d0
iteration = 0
j = 1
i_oscillations = 0
lambda = 1.d0
do while (delta_E > 1.d-7)
iteration += 1
print *, '==========================='
@ -25,10 +26,15 @@ subroutine mrcc_iterations
print *, ''
E_old = sum(ci_energy_dressed)
call write_double(6,ci_energy_dressed(1),"MRCC energy")
call diagonalize_ci_dressed
call diagonalize_ci_dressed(lambda)
E_new = sum(ci_energy_dressed)
delta_E = dabs(E_new - E_old)
! if (E_new > E_old) then
! lambda = lambda * 0.7d0
! else
! lambda = min(1.d0, lambda * 1.1d0)
! endif
! print *, 'energy lambda ', lambda
E_past(j) = E_new
j +=1
call save_wavefunction

108
plugins/MRCC_Utils/mrcc_utils.irp.f
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@ -1,89 +1,45 @@
! BEGIN_PROVIDER [ double precision, lambda_mrcc, (N_states,psi_det_size) ]
! implicit none
! BEGIN_DOC
! ! cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
! END_DOC
! integer :: i,k
! double precision :: ihpsi(N_states),ihpsi_current(N_states)
! integer :: i_pert_count
!
! i_pert_count = 0
! lambda_mrcc = 0.d0
!
! do i=1,N_det_non_ref
! call i_h_psi(psi_non_ref(1,1,i), psi_ref, psi_ref_coef, N_int, N_det_ref,size(psi_ref_coef,1), n_states, ihpsi_current)
! do k=1,N_states
! if (ihpsi_current(k) == 0.d0) then
! ihpsi_current(k) = 1.d-32
! endif
! if(dabs(ihpsi_current(k) * psi_non_ref_coef(i,k)) < 1d-6) then
! i_pert_count +=1
! else
! lambda_mrcc(k,i) = psi_non_ref_coef(i,k)/ihpsi_current(k)
! endif
! enddo
! enddo
!
! print*,'N_det_non_ref = ',N_det_non_ref
! print*,'Number of ignored determinants = ',i_pert_count
! print*,'psi_coef_ref_ratio = ',psi_ref_coef(2,1)/psi_ref_coef(1,1)
! END_PROVIDER
BEGIN_PROVIDER [ double precision, lambda_mrcc, (N_states,psi_det_size) ]
implicit none
BEGIN_DOC
! cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
END_DOC
integer :: i,k
implicit none
BEGIN_DOC
! cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
END_DOC
integer :: i,k
double precision :: ihpsi_current(N_states)
integer :: i_pert_count
double precision :: hii, lambda_pert
i_pert_count = 0
lambda_mrcc = 0.d0
do i=1,N_det_non_ref
call i_h_psi(psi_non_ref(1,1,i), psi_ref, psi_ref_coef, N_int, N_det_ref, &
size(psi_ref_coef,1), N_states,ihpsi_current)
call i_H_j(psi_non_ref(1,1,i),psi_non_ref(1,1,i),N_int,hii)
do k=1,N_states
if (ihpsi_current(k) == 0.d0) then
ihpsi_current(k) = 1.d-32
endif
lambda_mrcc(k,i) = psi_non_ref_coef(i,k)/ihpsi_current(k)
if ( dabs(psi_non_ref_coef(i,k)*ihpsi_current(k)) < 1.d-6 ) then
i_pert_count += 1
lambda_mrcc(k,i) = 0.d0
! lambda_pert = 1.d0 / (psi_ref_energy_diagonalized(k)-hii)
! if((ihpsi_current(k) * lambda_pert) < 0.5d0 * psi_non_ref_coef_restart(i,k) ) then
! lambda_mrcc(k,i) = 0.d0
! endif
endif
double precision, parameter :: x = 2.d0
if (lambda_mrcc(k,i) > x) then
lambda_mrcc(k,i) = x
else if (lambda_mrcc(k,i) < -x) then
lambda_mrcc(k,i) = -x
do i=1,N_det_non_ref
call i_h_psi(psi_non_ref(1,1,i), psi_ref, psi_ref_coef, N_int, N_det_ref,&
size(psi_ref_coef,1), N_states,ihpsi_current)
call i_H_j(psi_non_ref(1,1,i),psi_non_ref(1,1,i),N_int,hii)
do k=1,N_states
if (ihpsi_current(k) == 0.d0) then
ihpsi_current(k) = 1.d-32
endif
enddo
enddo
lambda_mrcc(k,i) = min(0.d0,psi_non_ref_coef(i,k)/ihpsi_current(k) )
lambda_pert = 1.d0 / (psi_ref_energy_diagonalized(k)-hii)
if (lambda_pert / lambda_mrcc(k,i) < 0.5d0 ) then
i_pert_count += 1
lambda_mrcc(k,i) = 0.d0
endif
enddo
enddo
print*,'N_det_non_ref = ',N_det_non_ref
print*,'Number of ignored determinants = ',i_pert_count
print*,'Number of ignored determinants = ',i_pert_count
print*,'psi_coef_ref_ratio = ',psi_ref_coef(2,1)/psi_ref_coef(1,1)
print*,'lambda min/max = ',maxval(dabs(lambda_mrcc)), minval(dabs(lambda_mrcc))
print*,'lambda max = ',maxval(dabs(lambda_mrcc))
END_PROVIDER
!BEGIN_PROVIDER [ double precision, delta_ij_non_ref, (N_det_non_ref, N_det_non_ref,N_states) ]
!implicit none
!BEGIN_DOC
!! Dressing matrix in SD basis
!END_DOC
!delta_ij_non_ref = 0.d0
!call H_apply_mrcc_simple(delta_ij_non_ref,N_det_non_ref)
!END_PROVIDER
BEGIN_PROVIDER [ double precision, hij_mrcc, (N_det_non_ref,N_det_ref) ]
implicit none
@ -218,17 +174,19 @@ BEGIN_PROVIDER [ double precision, CI_energy_dressed, (N_states_diag) ]
END_PROVIDER
subroutine diagonalize_CI_dressed
subroutine diagonalize_CI_dressed(lambda)
implicit none
BEGIN_DOC
! Replace the coefficients of the CI states by the coefficients of the
! eigenstates of the CI matrix
END_DOC
double precision, intent(in) :: lambda
integer :: i,j
do j=1,N_states_diag
do i=1,N_det
psi_coef(i,j) = CI_eigenvectors_dressed(i,j)
psi_coef(i,j) = lambda * CI_eigenvectors_dressed(i,j) + (1.d0 - lambda) * psi_coef(i,j)
enddo
call normalize(psi_coef(1,j), N_det)
enddo
SOFT_TOUCH psi_coef

1
plugins/Psiref_CAS/psi_ref.irp.f
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@ -23,6 +23,7 @@ use bitmasks
psi_ref_coef(i,k) = psi_cas_coef(i,k)
enddo
enddo
call normalize(psi_ref_coef, N_det_ref)
END_PROVIDER

8
tests/bats/qp.bats
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@ -53,10 +53,10 @@ function test_exe() {
}
function run_HF() {
thresh=1.e-8
thresh=1.e-7
test_exe SCF || skip
ezfio set_file $1
ezfio set hartree_fock thresh_scf 1.e-10
ezfio set hartree_fock thresh_scf 1.e-11
qp_run SCF $1
energy="$(ezfio get hartree_fock energy)"
eq $energy $2 $thresh
@ -155,7 +155,7 @@ function run_all_1h_1p() {
ezfio set determinants read_wf True
qp_run mrcc_cassd $INPUT
energy="$(ezfio get mrcc_cassd energy)"
eq $energy -76.2289109271715 1.E-3
eq $energy -76.2286679037553 1.e-4
}
@ -166,7 +166,7 @@ function run_all_1h_1p() {
}
@test "SCF H2O VDZ pseudo" {
run_HF h2o_pseudo.ezfio -0.169483703904991E+02
run_HF h2o_pseudo.ezfio -16.9483708495521
}
@test "FCI H2O VDZ pseudo" {