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Merge pull request #209 from scemama/master

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Fix lot of Anouar bug !
This commit is contained in:
Thomas Applencourt 2017-07-14 19:38:41 -05:00 committed by GitHub
commit edcfa8be85
8 changed files with 61 additions and 26 deletions
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6
plugins/QMC/EZFIO.cfg Normal file
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@ -0,0 +1,6 @@
[ci_threshold]
type: Threshold
doc: Threshold on the CI coefficients as in QMCChem
interface: ezfio,provider,ocaml
default: 1.e-8

2
plugins/QMC/NEEDED_CHILDREN_MODULES
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@ -1 +1 @@
Determinants Davidson
Determinants Davidson Full_CI_ZMQ

8
plugins/QMC/save_for_qmcchem.irp.f
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@ -24,13 +24,13 @@ program save_for_qmc
)
iunit = 13
open(unit=iunit,file=trim(ezfio_filename)//'/simulation/e_ref',action='write')
call ezfio_has_full_ci_energy_pt2(exists)
call ezfio_has_full_ci_zmq_energy_pt2(exists)
if (exists) then
call ezfio_get_full_ci_energy_pt2(e_ref)
call ezfio_get_full_ci_zmq_energy_pt2(e_ref)
else
call ezfio_has_full_ci_energy(exists)
call ezfio_has_full_ci_zmq_energy(exists)
if (exists) then
call ezfio_get_full_ci_energy(e_ref)
call ezfio_get_full_ci_zmq_energy(e_ref)
else
call ezfio_has_hartree_fock_energy(exists)
if (exists) then

2
plugins/QMC/save_for_qmcpack.irp.f
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@ -21,6 +21,6 @@ program qmcpack
enddo
call save_mos
call system('rm '//trim(ezfio_filename)//'/mo_basis/ao_md5')
call system('$QP_ROOT/src/qmcpack/qp_convert_qmcpack_to_ezfio.py '//trim(ezfio_filename))
call system('$QP_ROOT/src/QMC/qp_convert_qmcpack_to_ezfio.py '//trim(ezfio_filename))
end

27
plugins/QMC/truncate_wf_spin.irp.f
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@ -1,4 +1,10 @@
program e_curve
program truncate
read_wf = .True.
SOFT_TOUCH read_wf
call run
end
subroutine run
use bitmasks
implicit none
integer :: i,j,k, kk, nab, m, l
@ -6,24 +12,17 @@ program e_curve
integer, allocatable :: iorder(:)
double precision , allocatable :: norm_sort(:)
double precision :: e_0(N_states)
if (.not.read_wf) then
stop 'Please set read_wf to true'
endif
PROVIDE mo_bielec_integrals_in_map H_apply_buffer_allocated
nab = n_det_alpha_unique+n_det_beta_unique
allocate ( norm_sort(0:nab), iorder(0:nab) )
double precision :: thresh
integer(bit_kind), allocatable :: det_i(:,:), det_j(:,:)
double precision, allocatable :: u_t(:,:), v_t(:,:), s_t(:,:)
double precision, allocatable :: u_0(:,:), v_0(:,:)
allocate(u_t(N_states,N_det),v_t(N_states,N_det),s_t(N_states,N_det))
allocate(u_0(N_states,N_det),v_0(N_states,N_det))
print *, 'Threshold?'
read(*,*) thresh
allocate(u_0(N_det,N_states),v_0(N_det,N_states))
norm_sort(0) = 0.d0
iorder(0) = 0
@ -45,19 +44,23 @@ program e_curve
do j=0,nab
i = iorder(j)
if (i<0) then
!$OMP PARALLEL DO PRIVATE(k)
do k=1,n_det
if (psi_bilinear_matrix_columns(k) == -i) then
psi_bilinear_matrix_values(k,1) = 0.d0
endif
enddo
!$OMP END PARALLEL DO
else
!$OMP PARALLEL DO PRIVATE(k)
do k=1,n_det
if (psi_bilinear_matrix_rows(k) == i) then
psi_bilinear_matrix_values(k,1) = 0.d0
endif
enddo
!$OMP END PARALLEL DO
endif
if (thresh > norm_sort(j)) then
if (ci_threshold > norm_sort(j)) then
cycle
endif
@ -70,7 +73,9 @@ program e_curve
u_t, &
size(u_t, 1), &
N_det, N_states)
print *, 'Computing H|Psi> ...'
call H_S2_u_0_nstates_openmp_work(v_t,s_t,u_t,N_states,N_det,1,N_det,0,1)
print *, 'Done'
call dtranspose( &
v_t, &
size(v_t, 1), &
@ -96,7 +101,7 @@ program e_curve
print *, 'Energy', E
exit
enddo
call wf_of_psi_bilinear_matrix()
call wf_of_psi_bilinear_matrix(.True.)
call save_wavefunction
deallocate (iorder, norm_sort)

29
src/Determinants/slater_rules.irp.f
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@ -43,10 +43,12 @@ subroutine get_excitation_degree(key1,key2,degree,Nint)
degree = sum(popcnt(xorvec(1:8)))
case default
do l=1,ishft(Nint,1)
integer :: lmax
lmax = ishft(Nint,1)
do l=1,lmax
xorvec(l) = xor( key1(l), key2(l))
enddo
degree = sum(popcnt(xorvec(1:l)))
degree = sum(popcnt(xorvec(1:lmax)))
end select
@ -245,12 +247,16 @@ subroutine get_double_excitation(det1,det2,exc,phase,Nint)
if (j==k) then
nperm = nperm + popcnt(iand(det1(j,ispin), &
iand( ibset(0_bit_kind,m-1)-1_bit_kind, &
ibclr(-1_bit_kind,n)+1_bit_kind ) ))
ibclr(-1_bit_kind,n)+1_bit_kind ) ))
! TODO iand( not(ishft(1_bit_kind,n+1))+1_bit_kind, &
! ishft(1_bit_kind,m)-1_bit_kind)))
else
nperm = nperm + popcnt(iand(det1(k,ispin), &
ibset(0_bit_kind,m-1)-1_bit_kind))
! TODO ishft(1_bit_kind,m)-1_bit_kind))
if (n < bit_kind_size) then
nperm = nperm + popcnt(iand(det1(j,ispin), ibclr(-1_bit_kind,n) +1_bit_kind))
! TODO ishft(1_bit_kind,m)-1_bit_kind))
endif
do i=j+1,k-1
nperm = nperm + popcnt(det1(i,ispin))
@ -365,8 +371,12 @@ subroutine get_mono_excitation(det1,det2,exc,phase,Nint)
if (j==k) then
nperm = popcnt(iand(det1(j,ispin), &
iand(ibset(0_bit_kind,m-1)-1_bit_kind,ibclr(-1_bit_kind,n)+1_bit_kind)))
!TODO iand( not(ishft(1_bit_kind,n+1))+1_bit_kind, &
! ishft(1_bit_kind,m)-1_bit_kind)))
else
nperm = nperm + popcnt(iand(det1(k,ispin),ibset(0_bit_kind,m-1)-1_bit_kind))
!TODO nperm = popcnt(iand(det1(k,ispin), ishft(1_bit_kind,m)-1_bit_kind)) + &
! popcnt(iand(det1(j,ispin), not(ishft(1_bit_kind,n+1))+1_bit_kind))
if (n < bit_kind_size) then
nperm = nperm + popcnt(iand(det1(j,ispin),ibclr(-1_bit_kind,n)+1_bit_kind))
endif
@ -1495,14 +1505,16 @@ subroutine get_excitation_degree_vector_double_alpha_beta(key1,key2,degree,Nint,
!DIR$ LOOP COUNT (1000)
do i=1,sze
d = 0
degree_alpha = 0
degree_beta = 0
!DIR$ LOOP COUNT MIN(4)
do m=1,Nint
d = d + popcnt(xor( key1(m,1,i), key2(m,1))) &
+ popcnt(xor( key1(m,2,i), key2(m,2)))
key_tmp(m,1) = xor(key1(m,1,i),key2(m,1))
key_tmp(m,2) = xor(key1(m,2,i),key2(m,2))
degree_alpha = popcnt(key_tmp(m,1))
degree_beta = popcnt(key_tmp(m,2))
degree_alpha += popcnt(key_tmp(m,1))
degree_beta += popcnt(key_tmp(m,2))
enddo
if(degree_alpha .gt.3 .or. degree_beta .gt.3 )cycle !! no double excitations of same spin
degree(l) = ishft(d,-1)
@ -1653,12 +1665,13 @@ subroutine get_excitation_degree_vector_mono_or_exchange_verbose(key1,key2,degre
do i=1,sze
d = 0
exchange_1 = 0
exchange_2 = 0
!DIR$ LOOP COUNT MIN(4)
do m=1,Nint
d = d + popcnt(xor( key1(m,1,i), key2(m,1))) &
+ popcnt(xor( key1(m,2,i), key2(m,2)))
exchange_1 = popcnt(xor(iand(key1(m,1,i),key1(m,2,i)),iand(key2(m,1),key2(m,2))))
exchange_2 = popcnt(iand(xor(key1(m,1,i),key2(m,1)),xor(key1(m,2,i),key2(m,2))))
exchange_1 += popcnt(xor(iand(key1(m,1,i),key1(m,2,i)),iand(key2(m,1),key2(m,2))))
exchange_2 += popcnt(iand(xor(key1(m,1,i),key2(m,1)),xor(key1(m,2,i),key2(m,2))))
enddo
if (d > 4)cycle
if (d ==4)then
@ -2217,7 +2230,7 @@ subroutine get_excitation_degree_spin(key1,key2,degree,Nint)
degree = sum(popcnt(xorvec(1:4)))
case default
do l=1,N_int
do l=1,Nint
xorvec(l) = xor( key1(l), key2(l))
enddo
degree = sum(popcnt(xorvec(1:Nint)))

1
src/Determinants/spindeterminants.irp.f
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@ -1217,7 +1217,6 @@ subroutine wf_of_psi_bilinear_matrix(truncate)
integer :: idx
integer, external :: get_index_in_psi_det_sorted_bit
double precision :: norm(N_states)
PROVIDE psi_bilinear_matrix
do k=1,N_det
i = psi_bilinear_matrix_rows(k)

12
src/Integrals_Bielec/four_idx_transform.irp.f Normal file
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@ -0,0 +1,12 @@
program four_idx
implicit none
BEGIN_DOC
! 4-index transformation from AO to MO integrals
END_DOC
disk_access_mo_integrals = 'Write'
SOFT_TOUCH disk_access_mo_integrals
if (.true.) then
PROVIDE mo_bielec_integrals_in_map
endif
end