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Merge branch 'master' into develop

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This commit is contained in:
Anthony Scemama 2016-11-30 17:05:08 +01:00
commit 3ac00cc410
46 changed files with 1618 additions and 368 deletions
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2
.travis.yml
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@ -25,7 +25,7 @@ python:
- "2.6"
script:
- ./configure --production ./config/gfortran.cfg
- ./configure --production ./config/travis.cfg
- source ./quantum_package.rc ; qp_module.py install Full_CI Full_CI_ZMQ Hartree_Fock CAS_SD_ZMQ mrcepa0 All_singles
- source ./quantum_package.rc ; ninja
- source ./quantum_package.rc ; cd ocaml ; make ; cd -

62
config/travis.cfg Normal file
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@ -0,0 +1,62 @@
# Common flags
##############
#
# -ffree-line-length-none : Needed for IRPF90 which produces long lines
# -lblas -llapack : Link with libblas and liblapack libraries provided by the system
# -I . : Include the curent directory (Mandatory)
#
# --ninja : Allow the utilisation of ninja. (Mandatory)
# --align=32 : Align all provided arrays on a 32-byte boundary
#
#
[COMMON]
FC : gfortran -ffree-line-length-none -I . -g
LAPACK_LIB : -llapack -lblas
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32
# Global options
################
#
# 1 : Activate
# 0 : Deactivate
#
[OPTION]
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 1 ; Enable cache_compile.py
OPENMP : 1 ; Append OpenMP flags
# Optimization flags
####################
#
# -Ofast : Disregard strict standards compliance. Enables all -O3 optimizations.
# It also enables optimizations that are not valid
# for all standard-compliant programs. It turns on
# -ffast-math and the Fortran-specific
# -fno-protect-parens and -fstack-arrays.
[OPT]
FCFLAGS : -Ofast -march=native
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -Ofast
# Debugging flags
#################
#
# -fcheck=all : Checks uninitialized variables, array subscripts, etc...
# -g : Extra debugging information
#
[DEBUG]
FCFLAGS : -fcheck=all -g
# OpenMP flags
#################
#
[OPENMP]
FC : -fopenmp
IRPF90_FLAGS : --openmp

10
plugins/CAS_SD_ZMQ/EZFIO.cfg Normal file
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@ -0,0 +1,10 @@
[energy]
type: double precision
doc: "Calculated CAS-SD energy"
interface: ezfio
[energy_pt2]
type: double precision
doc: "Calculated selected CAS-SD energy with PT2 correction"
interface: ezfio

2
plugins/CAS_SD_ZMQ/NEEDED_CHILDREN_MODULES Normal file
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@ -0,0 +1,2 @@
Generators_CAS Perturbation Selectors_CASSD ZMQ

13
plugins/CAS_SD_ZMQ/cassd_zmq.irp.f
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@ -99,9 +99,9 @@ program fci_zmq
print *, 'N_states = ', N_states
do k=1,N_states
print *, 'State', k
print *, 'PT2 = ', pt2
print *, 'E = ', E_CI_before
print *, 'E+PT2 = ', E_CI_before+pt2
print *, 'PT2 = ', pt2(k)
print *, 'E = ', E_CI_before(k)
print *, 'E+PT2 = ', E_CI_before(k)+pt2(k)
print *, '-----'
enddo
call ezfio_set_cas_sd_zmq_energy_pt2(E_CI_before+pt2)
@ -145,9 +145,9 @@ subroutine ZMQ_selection(N_in, pt2)
step = int(5000000.d0 / dble(N_int * N_states * elec_num * elec_num * mo_tot_num * mo_tot_num ))
step = max(1,step)
do i= N_det_generators, 1, -step
i_generator_start = max(i-step+1,1)
i_generator_max = i
do i= 1, N_det_generators,step
i_generator_start = i
i_generator_max = min(i+step-1,N_det_generators)
write(task,*) i_generator_start, i_generator_max, 1, N
call add_task_to_taskserver(zmq_to_qp_run_socket,task)
end do
@ -164,7 +164,6 @@ subroutine ZMQ_selection(N_in, pt2)
if (N_in > 0) then
call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0) !!! PAS DE ROBIN
call copy_H_apply_buffer_to_wf()
call remove_duplicates_in_psi_det
if (s2_eig) then
call make_s2_eigenfunction
endif

6
plugins/CAS_SD_ZMQ/energy.irp.f
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@ -3,9 +3,9 @@ BEGIN_PROVIDER [ double precision, pt2_E0_denominator, (N_states) ]
BEGIN_DOC
! E0 in the denominator of the PT2
END_DOC
pt2_E0_denominator(:) = CI_electronic_energy(:)
! pt2_E0_denominator(:) = HF_energy - nuclear_repulsion
! pt2_E0_denominator(:) = barycentric_electronic_energy(:)
pt2_E0_denominator(1:N_states) = CI_electronic_energy(1:N_states)
! pt2_E0_denominator(1:N_states) = HF_energy - nuclear_repulsion
! pt2_E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states)
call write_double(6,pt2_E0_denominator(1)+nuclear_repulsion, 'PT2 Energy denominator')
END_PROVIDER

2
plugins/CAS_SD_ZMQ/run_selection_slave.irp.f
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@ -4,7 +4,7 @@ subroutine run_selection_slave(thread,iproc,energy)
use selection_types
implicit none
double precision, intent(in) :: energy(N_states_diag)
double precision, intent(in) :: energy(N_states)
integer, intent(in) :: thread, iproc
integer :: rc, i

5
plugins/CAS_SD_ZMQ/selection.irp.f
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@ -202,11 +202,6 @@ subroutine fill_buffer_single(i_generator, sp, h1, bannedOrb, fock_diag_tmp, E0,
if(vect(1, p1) == 0d0) cycle
call apply_particle(mask, sp, p1, det, ok, N_int)
logical, external :: is_in_wavefunction
if (is_in_wavefunction(det,N_int)) then
cycle
endif
Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int)
max_e_pert = 0d0

93
plugins/CAS_SD_ZMQ/selection_cassd_slave.irp.f Normal file
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@ -0,0 +1,93 @@
program selection_slave
implicit none
BEGIN_DOC
! Helper program to compute the PT2 in distributed mode.
END_DOC
read_wf = .False.
SOFT_TOUCH read_wf
call provide_everything
call switch_qp_run_to_master
call run_wf
end
subroutine provide_everything
PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context
PROVIDE pt2_e0_denominator mo_tot_num N_int
end
subroutine run_wf
use f77_zmq
implicit none
integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
double precision :: energy(N_states)
character*(64) :: states(1)
integer :: rc, i
call provide_everything
zmq_context = f77_zmq_ctx_new ()
states(1) = 'selection'
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
do
call wait_for_states(states,zmq_state,1)
if(trim(zmq_state) == 'Stopped') then
exit
else if (trim(zmq_state) == 'selection') then
! Selection
! ---------
print *, 'Selection'
call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states)
!$OMP PARALLEL PRIVATE(i)
i = omp_get_thread_num()
call selection_slave_tcp(i, energy)
!$OMP END PARALLEL
print *, 'Selection done'
endif
end do
end
subroutine update_energy(energy)
implicit none
double precision, intent(in) :: energy(N_states)
BEGIN_DOC
! Update energy when it is received from ZMQ
END_DOC
integer :: j,k
do j=1,N_states
do k=1,N_det
CI_eigenvectors(k,j) = psi_coef(k,j)
enddo
enddo
call u_0_S2_u_0(CI_eigenvectors_s2,CI_eigenvectors,N_det,psi_det,N_int)
if (.True.) then
do k=1,N_states
ci_electronic_energy(k) = energy(k)
enddo
TOUCH ci_electronic_energy CI_eigenvectors_s2 CI_eigenvectors
endif
call write_double(6,ci_energy,'Energy')
end
subroutine selection_slave_tcp(i,energy)
implicit none
double precision, intent(in) :: energy(N_states)
integer, intent(in) :: i
call run_selection_slave(0,i,energy)
end

2
plugins/FOBOCI/SC2_1h1p.irp.f
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@ -210,7 +210,7 @@ subroutine dressing_1h1p_by_2h2p(dets_in,u_in,diag_H_elements,dim_in,sze,N_st,Ni
integer, intent(in) :: dim_in, sze, N_st, Nint
integer(bit_kind), intent(in) :: dets_in(Nint,2,sze)
double precision, intent(inout) :: u_in(dim_in,N_st)
double precision, intent(out) :: diag_H_elements(dim_in)
double precision, intent(out) :: diag_H_elements(0:dim_in)
double precision, intent(in) :: convergence
integer :: i,j,k,l

11
plugins/Full_CI_ZMQ/EZFIO.cfg Normal file
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@ -0,0 +1,11 @@
[energy]
type: double precision
doc: Calculated Selected FCI energy
interface: ezfio
[energy_pt2]
type: double precision
doc: Calculated FCI energy + PT2
interface: ezfio

6
plugins/Full_CI_ZMQ/energy.irp.f
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@ -3,9 +3,9 @@ BEGIN_PROVIDER [ double precision, pt2_E0_denominator, (N_states) ]
BEGIN_DOC
! E0 in the denominator of the PT2
END_DOC
pt2_E0_denominator(:) = CI_electronic_energy(:)
! pt2_E0_denominator(:) = HF_energy - nuclear_repulsion
! pt2_E0_denominator(:) = barycentric_electronic_energy(:)
pt2_E0_denominator(1:N_states) = CI_electronic_energy(1:N_states)
! pt2_E0_denominator(1:N_states) = HF_energy - nuclear_repulsion
! pt2_E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states)
call write_double(6,pt2_E0_denominator(1)+nuclear_repulsion, 'PT2 Energy denominator')
END_PROVIDER

22
plugins/Full_CI_ZMQ/fci_zmq.irp.f
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@ -5,11 +5,16 @@ program fci_zmq
double precision, allocatable :: pt2(:)
integer :: degree
integer :: n_det_before, to_select
double precision :: threshold_davidson_in
allocate (pt2(N_states))
pt2 = 1.d0
diag_algorithm = "Lapack"
threshold_davidson_in = threshold_davidson
SOFT_TOUCH threshold_davidson
threshold_davidson = 1.d-4
if (N_det > N_det_max) then
call diagonalize_CI
@ -33,18 +38,25 @@ program fci_zmq
double precision :: E_CI_before(N_states)
integer :: n_det_before
print*,'Beginning the selection ...'
E_CI_before(1:N_states) = CI_energy(1:N_states)
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
call ZMQ_selection(max(1024-N_det, N_det), pt2)
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
@ -137,9 +149,9 @@ subroutine ZMQ_selection(N_in, pt2)
step = int(5000000.d0 / dble(N_int * N_states * elec_num * elec_num * mo_tot_num * mo_tot_num ))
step = max(1,step)
do i= N_det_generators, 1, -step
i_generator_start = max(i-step+1,1)
i_generator_max = i
do i= 1, N_det_generators,step
i_generator_start = i
i_generator_max = min(i+step-1,N_det_generators)
write(task,*) i_generator_start, i_generator_max, 1, N
call add_task_to_taskserver(zmq_to_qp_run_socket,task)
end do

2
plugins/Full_CI_ZMQ/run_selection_slave.irp.f
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@ -4,7 +4,7 @@ subroutine run_selection_slave(thread,iproc,energy)
use selection_types
implicit none
double precision, intent(in) :: energy(N_states_diag)
double precision, intent(in) :: energy(N_states)
integer, intent(in) :: thread, iproc
integer :: rc, i

10
plugins/Full_CI_ZMQ/selection_davidson_slave.irp.f
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@ -22,7 +22,7 @@ subroutine run_wf
integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
double precision :: energy(N_states_diag)
double precision :: energy(N_states)
character*(64) :: states(2)
integer :: rc, i
@ -48,7 +48,7 @@ subroutine run_wf
! ---------
print *, 'Selection'
call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states_diag)
call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states)
!$OMP PARALLEL PRIVATE(i)
i = omp_get_thread_num()
@ -76,7 +76,7 @@ end
subroutine update_energy(energy)
implicit none
double precision, intent(in) :: energy(N_states_diag)
double precision, intent(in) :: energy(N_states)
BEGIN_DOC
! Update energy when it is received from ZMQ
END_DOC
@ -88,7 +88,7 @@ subroutine update_energy(energy)
enddo
call u_0_S2_u_0(CI_eigenvectors_s2,CI_eigenvectors,N_det,psi_det,N_int)
if (.True.) then
do k=1,size(ci_electronic_energy)
do k=1,N_states
ci_electronic_energy(k) = energy(k)
enddo
TOUCH ci_electronic_energy CI_eigenvectors_s2 CI_eigenvectors
@ -99,7 +99,7 @@ end
subroutine selection_slave_tcp(i,energy)
implicit none
double precision, intent(in) :: energy(N_states_diag)
double precision, intent(in) :: energy(N_states)
integer, intent(in) :: i
call run_selection_slave(0,i,energy)

10
plugins/Full_CI_ZMQ/selection_slave.irp.f
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@ -22,7 +22,7 @@ subroutine run_wf
integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
double precision :: energy(N_states_diag)
double precision :: energy(N_states)
character*(64) :: states(1)
integer :: rc, i
@ -47,7 +47,7 @@ subroutine run_wf
! ---------
print *, 'Selection'
call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states_diag)
call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states)
!$OMP PARALLEL PRIVATE(i)
i = omp_get_thread_num()
@ -62,7 +62,7 @@ end
subroutine update_energy(energy)
implicit none
double precision, intent(in) :: energy(N_states_diag)
double precision, intent(in) :: energy(N_states)
BEGIN_DOC
! Update energy when it is received from ZMQ
END_DOC
@ -74,7 +74,7 @@ subroutine update_energy(energy)
enddo
call u_0_S2_u_0(CI_eigenvectors_s2,CI_eigenvectors,N_det,psi_det,N_int)
if (.True.) then
do k=1,size(ci_electronic_energy)
do k=1,N_states
ci_electronic_energy(k) = energy(k)
enddo
TOUCH ci_electronic_energy CI_eigenvectors_s2 CI_eigenvectors
@ -85,7 +85,7 @@ end
subroutine selection_slave_tcp(i,energy)
implicit none
double precision, intent(in) :: energy(N_states_diag)
double precision, intent(in) :: energy(N_states)
integer, intent(in) :: i
call run_selection_slave(0,i,energy)

6
plugins/MP2/mp2.irp.f
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@ -1,4 +1,10 @@
program mp2
no_vvvv_integrals = .True.
SOFT_TOUCH no_vvvv_integrals
call run
end
subroutine run
implicit none
double precision, allocatable :: pt2(:), norm_pert(:)
double precision :: H_pert_diag, E_old

6
plugins/MP2/mp2_wf.irp.f
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@ -1,4 +1,10 @@
program mp2_wf
no_vvvv_integrals = .True.
SOFT_TOUCH no_vvvv_integrals
call run
end
subroutine run
implicit none
BEGIN_DOC
! Save the MP2 wave function

11
plugins/MRCC_Utils/amplitudes.irp.f
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@ -89,7 +89,7 @@ END_PROVIDER
!$OMP shared(is_active_exc, active_hh_idx, active_pp_idx, n_exc_active)&
!$OMP private(lref, pp, II, ok, myMask, myDet, ind, phase, wk, ppp, hh, s)
allocate(lref(N_det_non_ref))
!$OMP DO schedule(static,10)
!$OMP DO schedule(dynamic)
do ppp=1,n_exc_active
active_excitation_to_determinants_val(:,:,ppp) = 0d0
active_excitation_to_determinants_idx(:,ppp) = 0
@ -191,6 +191,15 @@ END_PROVIDER
end if
end do
if (a_col == at_row) then
t(:) = t(:) + 1.d0
endif
if (sum(dabs(t(:))) > 0.d0) then
wk = wk+1
A_ind_mwen(wk) = a_col
A_val_mwen(:,wk) = t(:)
endif
end do
if(wk /= 0) then

217
plugins/MRCC_Utils/davidson.irp.f
View File

@ -628,7 +628,7 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
integer :: k_pairs, kl
integer :: iter2
double precision, allocatable :: W(:,:), U(:,:), S(:,:)
double precision, allocatable :: W(:,:), U(:,:), S(:,:), overlap(:,:)
double precision, allocatable :: y(:,:), h(:,:), lambda(:), s2(:)
double precision, allocatable :: c(:), s_(:,:), s_tmp(:,:)
double precision :: diag_h_mat_elem
@ -640,8 +640,10 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
include 'constants.include.F'
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, S, y, h, lambda
if (N_st_diag > sze) then
stop 'error in Davidson : N_st_diag > sze'
if (N_st_diag*3 > sze) then
print *, 'error in Davidson :'
print *, 'Increase n_det_max_jacobi to ', N_st_diag*3
stop -1
endif
PROVIDE nuclear_repulsion
@ -666,7 +668,7 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
write(iunit,'(A)') trim(write_buffer)
write_buffer = ' Iter'
do i=1,N_st
write_buffer = trim(write_buffer)//' Energy S^2 Residual'
write_buffer = trim(write_buffer)//' Energy S^2 Residual '
enddo
write(iunit,'(A)') trim(write_buffer)
write_buffer = '===== '
@ -678,26 +680,19 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
integer, external :: align_double
sze_8 = align_double(sze)
double precision :: delta
if (s2_eig) then
delta = 1.d0
else
delta = 0.d0
endif
itermax = min(davidson_sze_max, sze/N_st_diag)
allocate( &
W(sze_8,N_st_diag*itermax), &
U(sze_8,N_st_diag*itermax), &
S(sze_8,N_st_diag*itermax), &
h(N_st_diag*itermax,N_st_diag*itermax), &
y(N_st_diag*itermax,N_st_diag*itermax), &
s_(N_st_diag*itermax,N_st_diag*itermax), &
s_tmp(N_st_diag*itermax,N_st_diag*itermax), &
W(sze_8,N_st_diag*itermax), &
U(sze_8,N_st_diag*itermax), &
S(sze_8,N_st_diag*itermax), &
h(N_st_diag*itermax,N_st_diag*itermax), &
y(N_st_diag*itermax,N_st_diag*itermax), &
s_(N_st_diag*itermax,N_st_diag*itermax), &
s_tmp(N_st_diag*itermax,N_st_diag*itermax), &
residual_norm(N_st_diag), &
c(N_st_diag*itermax), &
s2(N_st_diag*itermax), &
c(N_st_diag*itermax), &
s2(N_st_diag*itermax), &
overlap(N_st_diag*itermax,N_st_diag*itermax), &
lambda(N_st_diag*itermax))
h = 0.d0
@ -721,24 +716,18 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
converged = .False.
double precision :: r1, r2
do k=N_st+1,N_st_diag-2,2
do k=N_st+1,N_st_diag
u_in(k,k) = 10.d0
do i=1,sze
call random_number(r1)
call random_number(r2)
r1 = dsqrt(-2.d0*dlog(r1))
r2 = dtwo_pi*r2
u_in(i,k) = r1*dcos(r2)
u_in(i,k+1) = r1*dsin(r2)
enddo
enddo
do k=N_st_diag-1,N_st_diag
do i=1,sze
call random_number(r1)
call random_number(r2)
r1 = dsqrt(-2.d0*dlog(r1))
r2 = dtwo_pi*r2
u_in(i,k) = r1*dcos(r2)
enddo
do k=1,N_st_diag
call normalize(u_in(1,k),sze)
enddo
@ -776,6 +765,45 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
1.d0, U, size(U,1), S, size(S,1), &
0.d0, s_, size(s_,1))
! ! Diagonalize S^2
! ! ---------------
!
! call lapack_diag(s2,y,s_,size(s_,1),shift2)
!
! ! Rotate H in the basis of eigenfunctions of s2
! ! ---------------------------------------------
!
! call dgemm('N','N',shift2,shift2,shift2, &
! 1.d0, h, size(h,1), y, size(y,1), &
! 0.d0, s_tmp, size(s_tmp,1))
!
! call dgemm('T','N',shift2,shift2,shift2, &
! 1.d0, y, size(y,1), s_tmp, size(s_tmp,1), &
! 0.d0, h, size(h,1))
!
! ! Damp interaction between different spin states
! ! ------------------------------------------------
!
! do k=1,shift2
! do l=1,shift2
! if (dabs(s2(k) - s2(l)) > 1.d0) then
! h(k,l) = h(k,l)*(max(0.d0,1.d0 - dabs(s2(k) - s2(l))))
! endif
! enddo
! enddo
!
! ! Rotate back H
! ! -------------
!
! call dgemm('N','T',shift2,shift2,shift2, &
! 1.d0, h, size(h,1), y, size(y,1), &
! 0.d0, s_tmp, size(s_tmp,1))
!
! call dgemm('N','N',shift2,shift2,shift2, &
! 1.d0, y, size(y,1), s_tmp, size(s_tmp,1), &
! 0.d0, h, size(h,1))
! Diagonalize h
! -------------
call lapack_diag(lambda,y,h,size(h,1),shift2)
@ -796,24 +824,73 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
enddo
if (s2_eig) then
logical :: state_ok(N_st_diag*davidson_sze_max)
logical :: state_ok(N_st_diag*davidson_sze_max)
do k=1,shift2
state_ok(k) = (dabs(s2(k)-expected_s2) < 0.6d0)
enddo
else
state_ok(k) = .True.
endif
do k=1,shift2
if (.not. state_ok(k)) then
do l=k+1,shift2
if (state_ok(l)) then
call dswap(shift2, y(1,k), 1, y(1,l), 1)
call dswap(1, s2(k), 1, s2(l), 1)
call dswap(1, lambda(k), 1, lambda(l), 1)
state_ok(k) = .True.
state_ok(l) = .False.
exit
endif
enddo
endif
enddo
if (state_following) then
! Compute overlap with U_in
! -------------------------
integer :: order(N_st_diag)
double precision :: cmax
overlap = -1.d0
do k=1,shift2
state_ok(k) = (dabs(s2(k)-expected_s2) < 0.6d0)
do i=1,shift2
overlap(k,i) = dabs(y(k,i))
enddo
enddo
do k=1,shift2
if (.not. state_ok(k)) then
do l=k+1,shift2
if (state_ok(l)) then
call dswap(shift2, y(1,k), 1, y(1,l), 1)
call dswap(1, s2(k), 1, s2(l), 1)
call dswap(1, lambda(k), 1, lambda(l), 1)
state_ok(k) = .True.
state_ok(l) = .False.
exit
endif
enddo
do k=1,N_st
cmax = -1.d0
do i=1,N_st
if (overlap(i,k) > cmax) then
cmax = overlap(i,k)
order(k) = i
endif
enddo
do i=1,shift2
overlap(order(k),i) = -1.d0
enddo
enddo
overlap = y
do k=1,N_st
l = order(k)
if (k /= l) then
y(1:shift2,k) = overlap(1:shift2,l)
endif
enddo
do k=1,N_st
overlap(k,1) = lambda(k)
overlap(k,2) = s2(k)
enddo
do k=1,N_st
l = order(k)
if (k /= l) then
lambda(k) = overlap(l,1)
s2(k) = overlap(l,2)
endif
enddo
endif
@ -831,11 +908,31 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
! -----------------------
do k=1,N_st_diag
do i=1,sze
U(i,shift2+k) = (lambda(k) * U(i,shift2+k) - W(i,shift2+k) ) &
* (1.d0 + s2(k) * U(i,shift2+k) - S(i,shift2+k) - S_z2_Sz &
)/max(H_jj(i) - lambda (k),1.d-2)
enddo
if (state_ok(k)) then
do i=1,sze
U(i,shift2+k) = (lambda(k) * U(i,shift2+k) - W(i,shift2+k) ) &
* (1.d0 + s2(k) * U(i,shift2+k) - S(i,shift2+k) - S_z2_Sz &
)/max(H_jj(i) - lambda (k),1.d-2)
enddo
else
! Randomize components with bad <S2>
do i=1,sze-2,2
call random_number(r1)
call random_number(r2)
r1 = dsqrt(-2.d0*dlog(r1))
r2 = dtwo_pi*r2
U(i,shift2+k) = r1*dcos(r2)
U(i+1,shift2+k) = r1*dsin(r2)
enddo
do i=sze-2+1,sze
call random_number(r1)
call random_number(r2)
r1 = dsqrt(-2.d0*dlog(r1))
r2 = dtwo_pi*r2
U(i,shift2+k) = r1*dcos(r2)
enddo
endif
if (k <= N_st) then
residual_norm(k) = u_dot_u(U(1,shift2+k),sze)
to_print(1,k) = lambda(k) + nuclear_repulsion
@ -858,20 +955,16 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
enddo
if (.not.converged) then
iter = itermax-1
endif
! Re-contract to u_in
! -----------
do k=1,N_st_diag
energies(k) = lambda(k)
enddo
call dgemm('N','N', sze, N_st_diag, shift2, &
1.d0, U, size(U,1), y, size(y,1), 0.d0, u_in, size(u_in,1))
call dgemm('N','N', sze, N_st_diag, N_st_diag*iter, 1.d0, &
U, size(U,1), y, size(y,1), 0.d0, u_in, size(u_in,1))
enddo
do k=1,N_st_diag
energies(k) = lambda(k)
enddo
write_buffer = '===== '
@ -884,7 +977,7 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
deallocate ( &
W, residual_norm, &
U, &
U, overlap, &
c, S, &
h, &
y, s_, s_tmp, &
@ -950,7 +1043,7 @@ subroutine H_S2_u_0_mrcc_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,istate_i
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,hij,s2,j,k,jj,vt,st,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i,istate)&
!$OMP SHARED(n,keys_tmp,ut,Nint,v_0,s_0,sorted,shortcut,sort_idx,version,N_st,N_st_8, &
!$OMP N_det_ref, idx_ref, N_det_non_ref, idx_non_ref, delta_ij,istate_in)
!$OMP N_det_ref, idx_ref, N_det_non_ref, idx_non_ref, delta_ij, delta_ij_s2,istate_in)
allocate(vt(N_st_8,n),st(N_st_8,n))
Vt = 0.d0
St = 0.d0
@ -1035,6 +1128,8 @@ subroutine H_S2_u_0_mrcc_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,istate_i
do istate=1,N_st
vt (istate,i) = vt (istate,i) + delta_ij(istate_in,jj,ii)*ut(istate,j)
vt (istate,j) = vt (istate,j) + delta_ij(istate_in,jj,ii)*ut(istate,i)
st (istate,i) = st (istate,i) + delta_ij_s2(istate_in,jj,ii)*ut(istate,j)
st (istate,j) = st (istate,j) + delta_ij_s2(istate_in,jj,ii)*ut(istate,i)
enddo
enddo
enddo

4
plugins/MRCC_Utils/mrcc_dummy.irp.f
View File

@ -1,4 +0,0 @@
program pouet
end

114
plugins/MRCC_Utils/mrcc_utils.irp.f
View File

@ -77,18 +77,18 @@ BEGIN_PROVIDER [ double precision, hij_mrcc, (N_det_non_ref,N_det_ref) ]
END_PROVIDER
BEGIN_PROVIDER [ double precision, delta_ij, (N_states,N_det_non_ref,N_det_ref) ]
&BEGIN_PROVIDER [ double precision, delta_ii, (N_states,N_det_ref) ]
implicit none
BEGIN_DOC
! Dressing matrix in N_det basis
END_DOC
integer :: i,j,m
delta_ij = 0.d0
delta_ii = 0.d0
call H_apply_mrcc(delta_ij,delta_ii,N_states,N_det_non_ref,N_det_ref)
END_PROVIDER
! BEGIN_PROVIDER [ double precision, delta_ij, (N_states,N_det_non_ref,N_det_ref) ]
!&BEGIN_PROVIDER [ double precision, delta_ii, (N_states,N_det_ref) ]
! implicit none
! BEGIN_DOC
! ! Dressing matrix in N_det basis
! END_DOC
! integer :: i,j,m
! delta_ij = 0.d0
! delta_ii = 0.d0
! call H_apply_mrcc(delta_ij,delta_ii,N_states,N_det_non_ref,N_det_ref)
!
!END_PROVIDER
BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det,N_states) ]
@ -139,7 +139,6 @@ END_PROVIDER
integer :: mrcc_state
mrcc_state = N_states
do j=1,min(N_states,N_det)
do i=1,N_det
CI_eigenvectors_dressed(i,j) = psi_coef(i,j)
@ -148,16 +147,33 @@ END_PROVIDER
if (diag_algorithm == "Davidson") then
! call davidson_diag_mrcc(psi_det,CI_eigenvectors_dressed,CI_electronic_energy_dressed,&
! size(CI_eigenvectors_dressed,1),N_det,N_states,N_states_diag,N_int,output_determinants,mrcc_state)
call davidson_diag_mrcc_HS2(psi_det,CI_eigenvectors_dressed,&
size(CI_eigenvectors_dressed,1), &
CI_electronic_energy_dressed,N_det,N_states,N_states_diag,N_int, &
output_determinants,mrcc_state)
call u_0_S2_u_0(CI_eigenvectors_s2_dressed,CI_eigenvectors_dressed,N_det,psi_det,N_int,&
N_states_diag,size(CI_eigenvectors_dressed,1))
allocate (eigenvectors(size(CI_eigenvectors_dressed,1),size(CI_eigenvectors_dressed,2)), &
eigenvalues(size(CI_electronic_energy_dressed,1)))
do j=1,min(N_states,N_det)
do i=1,N_det
eigenvectors(i,j) = psi_coef(i,j)
enddo
enddo
do mrcc_state=1,N_states
do j=mrcc_state,min(N_states,N_det)
do i=1,N_det
eigenvectors(i,j) = psi_coef(i,j)
enddo
enddo
call davidson_diag_mrcc_HS2(psi_det,eigenvectors,&
size(eigenvectors,1), &
eigenvalues,N_det,N_states,N_states_diag,N_int, &
output_determinants,mrcc_state)
CI_eigenvectors_dressed(1:N_det,mrcc_state) = eigenvectors(1:N_det,mrcc_state)
CI_electronic_energy_dressed(mrcc_state) = eigenvalues(mrcc_state)
enddo
do k=N_states+1,N_states_diag
CI_eigenvectors_dressed(1:N_det,k) = eigenvectors(1:N_det,k)
CI_electronic_energy_dressed(k) = eigenvalues(k)
enddo
call u_0_S2_u_0(CI_eigenvectors_s2_dressed,CI_eigenvectors_dressed,N_det,psi_det,N_int,&
N_states_diag,size(CI_eigenvectors_dressed,1))
deallocate (eigenvectors,eigenvalues)
else if (diag_algorithm == "Lapack") then
@ -628,12 +644,12 @@ END_PROVIDER
double precision :: phase
double precision, allocatable :: rho_mrcc_init(:,:)
double precision, allocatable :: rho_mrcc_init(:)
integer :: a_coll, at_roww
print *, "TI", hh_nex, N_det_non_ref
allocate(rho_mrcc_init(N_det_non_ref, N_states))
allocate(rho_mrcc_init(N_det_non_ref))
allocate(x_new(hh_nex))
allocate(x(hh_nex), AtB(hh_nex))
x = 0d0
@ -644,9 +660,8 @@ END_PROVIDER
AtB(:) = 0.d0
!$OMP PARALLEL default(none) shared(k, psi_non_ref_coef, active_excitation_to_determinants_idx,&
!$OMP active_excitation_to_determinants_val, x, N_det_ref, hh_nex, N_det_non_ref) &
!$OMP private(at_row, a_col, t, i, j, r1, r2, wk, A_ind_mwen, A_val_mwen, a_coll, at_roww)&
!$OMP private(at_row, a_col, i, j, r1, r2, wk, A_ind_mwen, A_val_mwen, a_coll, at_roww)&
!$OMP shared(N_states,mrcc_col_shortcut, mrcc_N_col, AtB, mrcc_AtA_val, mrcc_AtA_ind, s, n_exc_active, active_pp_idx)
allocate(A_val_mwen(N_states,hh_nex), A_ind_mwen(hh_nex), t(N_states))
!$OMP DO schedule(dynamic, 100)
do at_roww = 1, n_exc_active ! hh_nex
@ -655,11 +670,11 @@ END_PROVIDER
AtB(at_row) = AtB(at_row) + psi_non_ref_coef(active_excitation_to_determinants_idx(i, at_roww), s) * active_excitation_to_determinants_val(s,i, at_roww)
end do
end do
!$OMP END DO NOWAIT
deallocate (A_ind_mwen, A_val_mwen)
!$OMP END DO
!$OMP END PARALLEL
x = 0d0
X(:) = 0d0
do a_coll = 1, n_exc_active
@ -669,14 +684,12 @@ END_PROVIDER
rho_mrcc_init = 0d0
!$OMP PARALLEL default(shared) &
!$OMP private(lref, hh, pp, II, myMask, myDet, ok, ind, phase)
allocate(lref(N_det_ref))
!$OMP DO schedule(static, 1)
do hh = 1, hh_shortcut(0)
do pp = hh_shortcut(hh), hh_shortcut(hh+1)-1
if(is_active_exc(pp)) cycle
lref = 0
AtB(pp) = 0.d0
do II=1,N_det_ref
call apply_hole_local(psi_ref(1,1,II), hh_exists(1, hh), myMask, ok, N_int)
if(.not. ok) cycle
@ -686,39 +699,36 @@ END_PROVIDER
if(ind == -1) cycle
ind = psi_non_ref_sorted_idx(ind)
call get_phase(myDet(1,1), psi_ref(1,1,II), phase, N_int)
X(pp) += psi_ref_coef(II,s)**2
AtB(pp) += psi_non_ref_coef(ind, s) * psi_ref_coef(II, s) * phase
lref(II) = ind
if(phase < 0d0) lref(II) = -ind
if(phase < 0.d0) lref(II) = -ind
end do
X(pp) = AtB(pp) / X(pp)
X(pp) = AtB(pp)
do II=1,N_det_ref
if(lref(II) > 0) then
rho_mrcc_init(lref(II),s) = psi_ref_coef(II,s) * X(pp)
rho_mrcc_init(lref(II)) = psi_ref_coef(II,s) * X(pp)
else if(lref(II) < 0) then
rho_mrcc_init(-lref(II),s) = -psi_ref_coef(II,s) * X(pp)
rho_mrcc_init(-lref(II)) = -psi_ref_coef(II,s) * X(pp)
end if
end do
end do
end do
!$OMP END DO
deallocate(lref)
!$OMP END PARALLEL
x_new = x
double precision :: factor, resold
factor = 1.d0
resold = huge(1.d0)
do k=0,100000
do k=0,hh_nex*hh_nex
!$OMP PARALLEL default(shared) private(cx, i, a_col, a_coll)
!$OMP DO
do i=1,N_det_non_ref
rho_mrcc(i,s) = rho_mrcc_init(i,s)
rho_mrcc(i,s) = rho_mrcc_init(i)
enddo
!$OMP END DO
!$OMP END DO NOWAIT
!$OMP DO
do a_coll = 1, n_exc_active
@ -746,15 +756,15 @@ END_PROVIDER
X(a_col) = X_new(a_col)
end do
if (res > resold) then
factor = -factor * 0.5d0
factor = factor * 0.5d0
endif
resold = res
if(mod(k, 100) == 0) then
if(iand(k, 4095) == 0) then
print *, "res ", k, res
end if
if(res < 1d-9) exit
if(res < 1d-12) exit
end do
norm = 0.d0
@ -917,6 +927,9 @@ END_PROVIDER
norm = norm*f
print *, 'norm of |T Psi_0> = ', dsqrt(norm)
if (dsqrt(norm) > 1.d0) then
stop 'Error : Norm of the SD larger than the norm of the reference.'
endif
do i=1,N_det_ref
norm = norm + psi_ref_coef(i,s)*psi_ref_coef(i,s)
@ -928,7 +941,7 @@ END_PROVIDER
! rho_mrcc now contains the product of the scaling factors and the
! normalization constant
dIj_unique(:size(X), s) = X(:)
dIj_unique(1:size(X), s) = X(1:size(X))
end do
END_PROVIDER
@ -940,17 +953,14 @@ BEGIN_PROVIDER [ double precision, dij, (N_det_ref, N_det_non_ref, N_states) ]
integer :: s,i,j
double precision, external :: get_dij_index
print *, "computing amplitudes..."
!$OMP PARALLEL DEFAULT(shared) PRIVATE(s,i,j)
do s=1, N_states
!$OMP DO
do i=1, N_det_non_ref
do j=1, N_det_ref
!DIR$ FORCEINLINE
dij(j, i, s) = get_dij_index(j, i, s, N_int)
end do
end do
!$OMP END DO
end do
!$OMP END PARALLEL
print *, "done computing amplitudes"
END_PROVIDER

4
plugins/Psiref_Utils/psi_ref_utils.irp.f
View File

@ -97,6 +97,10 @@ END_PROVIDER
endif
enddo
N_det_non_ref = i_non_ref
if (N_det_non_ref < 1) then
print *, 'Error : All determinants are in the reference'
stop -1
endif
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_non_ref_restart, (N_int,2,psi_det_size) ]

1
plugins/Selectors_CASSD/NEEDED_CHILDREN_MODULES Normal file
View File

@ -0,0 +1 @@

12
plugins/Selectors_CASSD/README.rst Normal file
View File

@ -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
View File

@ -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_selectors
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

122
plugins/Selectors_CASSD/zmq.irp.f Normal file
View File

@ -0,0 +1,122 @@
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
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
rc = f77_zmq_send(zmq_to_qp_run_socket,psi_det,N_int*2*N_det*bit_kind,ZMQ_SNDMORE)
if (rc /= N_int*2*N_det*bit_kind) then
print *, 'f77_zmq_send(zmq_to_qp_run_socket,psi_det,N_int*2*N_det*bit_kind,ZMQ_SNDMORE)'
stop 'error'
endif
rc = f77_zmq_send(zmq_to_qp_run_socket,psi_coef,psi_det_size*N_states*8,ZMQ_SNDMORE)
if (rc /= psi_det_size*N_states*8) then
print *, 'f77_zmq_send(zmq_to_qp_run_socket,psi_coef,psi_det_size*N_states*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
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),*) rc, N_states_read, N_det_read, psi_det_size_read, &
N_det_generators_read, N_det_selectors_read
if (rc /= worker_id) then
print *, 'Wrong worker ID'
stop 'error'
endif
N_states = N_states_read
N_det = N_det_read
psi_det_size = psi_det_size_read
rc = f77_zmq_recv(zmq_to_qp_run_socket,psi_det,N_int*2*N_det*bit_kind,ZMQ_SNDMORE)
if (rc /= N_int*2*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
rc = f77_zmq_recv(zmq_to_qp_run_socket,psi_coef,psi_det_size*N_states*8,ZMQ_SNDMORE)
if (rc /= psi_det_size*N_states*8) then
print *, '77_zmq_recv(zmq_to_qp_run_socket,psi_coef,psi_det_size*N_states*8,ZMQ_SNDMORE)'
stop 'error'
endif
TOUCH psi_det_size N_det N_states 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 *, 'f77_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

6
plugins/loc_cele/loc_exchange_int.irp.f
View File

@ -14,7 +14,7 @@ program loc_int
exchange_int = 0.d0
iorder = 0
print*,''
if(list_core_inact_check(iorb) == .False.)cycle
if(list_core_inact_check(iorb) .eqv. .False.)cycle
do j = i+1, n_core_inact_orb
jorb = list_core_inact(j)
iorder(jorb) = jorb
@ -46,7 +46,7 @@ program loc_int
exchange_int = 0.d0
iorder = 0
print*,''
if(list_core_inact_check(iorb) == .False.)cycle
if(list_core_inact_check(iorb) .eqv. .False.)cycle
do j = i+1, n_act_orb
jorb = list_act(j)
iorder(jorb) = jorb
@ -78,7 +78,7 @@ program loc_int
exchange_int = 0.d0
iorder = 0
print*,''
if(list_core_inact_check(iorb) == .False.)cycle
if(list_core_inact_check(iorb) .eqv. .False.)cycle
do j = i+1, n_virt_orb
jorb = list_virt(j)
iorder(jorb) = jorb

2
plugins/loc_cele/loc_exchange_int_act.irp.f
View File

@ -15,7 +15,7 @@ program loc_int
exchange_int = 0.d0
iorder = 0
print*,''
if(list_core_inact_check(iorb) == .False.)cycle
if(list_core_inact_check(iorb) .eqv. .False.)cycle
do j = i+1, n_act_orb
jorb = list_act(j)
iorder(jorb) = jorb

2
plugins/loc_cele/loc_exchange_int_inact.irp.f
View File

@ -14,7 +14,7 @@ program loc_int
exchange_int = 0.d0
iorder = 0
print*,''
if(list_core_inact_check(iorb) == .False.)cycle
if(list_core_inact_check(iorb) .eqv. .False.)cycle
do j = i+1, n_core_inact_orb
jorb = list_core_inact(j)
iorder(jorb) = jorb

2
plugins/loc_cele/loc_exchange_int_virt.irp.f
View File

@ -15,7 +15,7 @@ program loc_int
exchange_int = 0.d0
iorder = 0
print*,''
if(list_core_inact_check(iorb) == .False.)cycle
if(list_core_inact_check(iorb) .eqv. .False.)cycle
do j = i+1, n_virt_orb
jorb = list_virt(j)
iorder(jorb) = jorb

178
plugins/mrcepa0/dressing.irp.f
View File

@ -4,6 +4,8 @@ use bitmasks
BEGIN_PROVIDER [ double precision, delta_ij_mrcc, (N_states,N_det_non_ref,N_det_ref) ]
&BEGIN_PROVIDER [ double precision, delta_ii_mrcc, (N_states, N_det_ref) ]
&BEGIN_PROVIDER [ double precision, delta_ij_s2_mrcc, (N_states,N_det_non_ref,N_det_ref) ]
&BEGIN_PROVIDER [ double precision, delta_ii_s2_mrcc, (N_states, N_det_ref) ]
use bitmasks
implicit none
integer :: gen, h, p, n, t, i, h1, h2, p1, p2, s1, s2, iproc
@ -14,11 +16,13 @@ use bitmasks
delta_ij_mrcc = 0d0
delta_ii_mrcc = 0d0
print *, "Dij", dij(1,1,1)
delta_ij_s2_mrcc = 0d0
delta_ii_s2_mrcc = 0d0
PROVIDE dij
provide hh_shortcut psi_det_size! lambda_mrcc
!$OMP PARALLEL DO default(none) schedule(dynamic) &
!$OMP shared(psi_det_generators, N_det_generators, hh_exists, pp_exists, N_int, hh_shortcut) &
!$OMP shared(N_det_non_ref, N_det_ref, delta_ii_mrcc, delta_ij_mrcc) &
!$OMP shared(N_det_non_ref, N_det_ref, delta_ii_mrcc, delta_ij_mrcc, delta_ii_s2_mrcc, delta_ij_s2_mrcc) &
!$OMP private(h, n, mask, omask, buf, ok, iproc)
do gen= 1, N_det_generators
allocate(buf(N_int, 2, N_det_non_ref))
@ -37,7 +41,9 @@ use bitmasks
end do
n = n - 1
if(n /= 0) call mrcc_part_dress(delta_ij_mrcc, delta_ii_mrcc,gen,n,buf,N_int,omask)
if(n /= 0) then
call mrcc_part_dress(delta_ij_mrcc, delta_ii_mrcc, delta_ij_s2_mrcc, delta_ii_s2_mrcc, gen,n,buf,N_int,omask)
endif
end do
deallocate(buf)
@ -52,13 +58,15 @@ END_PROVIDER
! end subroutine
subroutine mrcc_part_dress(delta_ij_, delta_ii_,i_generator,n_selected,det_buffer,Nint,key_mask)
subroutine mrcc_part_dress(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_generator,n_selected,det_buffer,Nint,key_mask)
use bitmasks
implicit none
integer, intent(in) :: i_generator,n_selected, Nint
double precision, intent(inout) :: delta_ij_(N_states,N_det_non_ref,N_det_ref)
double precision, intent(inout) :: delta_ii_(N_states,N_det_ref)
double precision, intent(inout) :: delta_ij_s2_(N_states,N_det_non_ref,N_det_ref)
double precision, intent(inout) :: delta_ii_s2_(N_states,N_det_ref)
integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
integer :: i,j,k,l,m
@ -68,8 +76,8 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,i_generator,n_selected,det_buffe
integer(bit_kind),allocatable :: tq(:,:,:)
integer :: N_tq, c_ref ,degree
double precision :: hIk, hla, hIl, dIk(N_states), dka(N_states), dIa(N_states)
double precision, allocatable :: dIa_hla(:,:)
double precision :: hIk, hla, hIl, sla, dIk(N_states), dka(N_states), dIa(N_states)
double precision, allocatable :: dIa_hla(:,:), dIa_sla(:,:)
double precision :: haj, phase, phase2
double precision :: f(N_states), ci_inv(N_states)
integer :: exc(0:2,2,2)
@ -82,7 +90,7 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,i_generator,n_selected,det_buffe
integer(bit_kind),intent(in) :: key_mask(Nint, 2)
integer,allocatable :: idx_miniList(:)
integer :: N_miniList, ni, leng
double precision, allocatable :: hij_cache(:)
double precision, allocatable :: hij_cache(:), sij_cache(:)
integer(bit_kind), allocatable :: microlist(:,:,:), microlist_zero(:,:,:)
integer, allocatable :: idx_microlist(:), N_microlist(:), ptr_microlist(:), idx_microlist_zero(:)
@ -92,7 +100,7 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,i_generator,n_selected,det_buffe
leng = max(N_det_generators, N_det_non_ref)
allocate(miniList(Nint, 2, leng), tq(Nint,2,n_selected), idx_minilist(leng), hij_cache(N_det_non_ref))
allocate(miniList(Nint, 2, leng), tq(Nint,2,n_selected), idx_minilist(leng), hij_cache(N_det_non_ref), sij_cache(N_det_non_ref))
allocate(idx_alpha(0:psi_det_size), degree_alpha(psi_det_size))
!create_minilist_find_previous(key_mask, fullList, miniList, N_fullList, N_miniList, fullMatch, Nint)
call create_minilist_find_previous(key_mask, psi_det_generators, miniList, i_generator-1, N_miniList, fullMatch, Nint)
@ -117,7 +125,7 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,i_generator,n_selected,det_buffe
deallocate(microlist, idx_microlist)
allocate (dIa_hla(N_states,N_det_non_ref))
allocate (dIa_hla(N_states,N_det_non_ref), dIa_sla(N_states,N_det_non_ref))
! |I>
@ -185,6 +193,7 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,i_generator,n_selected,det_buffe
do l_sd=1,idx_alpha(0)
k_sd = idx_alpha(l_sd)
call i_h_j(tq(1,1,i_alpha),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,hij_cache(k_sd))
call get_s2(tq(1,1,i_alpha),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,sij_cache(k_sd))
enddo
! |I>
do i_I=1,N_det_ref
@ -282,31 +291,36 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,i_generator,n_selected,det_buffe
do l_sd=1,idx_alpha(0)
k_sd = idx_alpha(l_sd)
hla = hij_cache(k_sd)
sla = sij_cache(k_sd)
! call i_h_j(tq(1,1,i_alpha),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,hla)
do i_state=1,N_states
dIa_hla(i_state,k_sd) = dIa(i_state) * hla
dIa_sla(i_state,k_sd) = dIa(i_state) * sla
enddo
enddo
call omp_set_lock( psi_ref_lock(i_I) )
do i_state=1,N_states
if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5)then
do l_sd=1,idx_alpha(0)
k_sd = idx_alpha(l_sd)
delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + dIa_hla(i_state,k_sd)
delta_ii_(i_state,i_I) = delta_ii_(i_state,i_I) - dIa_hla(i_state,k_sd) * ci_inv(i_state) * psi_non_ref_coef_transp(i_state,k_sd)
enddo
else
! if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5)then
! do l_sd=1,idx_alpha(0)
! k_sd = idx_alpha(l_sd)
! delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + dIa_hla(i_state,k_sd)
! delta_ii_(i_state,i_I) = delta_ii_(i_state,i_I) - dIa_hla(i_state,k_sd) * ci_inv(i_state) * psi_non_ref_coef_transp(i_state,k_sd)
! delta_ij_s2_(i_state,k_sd,i_I) = delta_ij_s2_(i_state,k_sd,i_I) + dIa_sla(i_state,k_sd)
! delta_ii_s2_(i_state,i_I) = delta_ii_s2_(i_state,i_I) - dIa_sla(i_state,k_sd) * ci_inv(i_state) * psi_non_ref_coef_transp(i_state,k_sd)
! enddo
! else
delta_ii_(i_state,i_I) = 0.d0
do l_sd=1,idx_alpha(0)
k_sd = idx_alpha(l_sd)
delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + 0.5d0*dIa_hla(i_state,k_sd)
delta_ij_s2_(i_state,k_sd,i_I) = delta_ij_s2_(i_state,k_sd,i_I) + 0.5d0*dIa_sla(i_state,k_sd)
enddo
endif
! endif
enddo
call omp_unset_lock( psi_ref_lock(i_I) )
enddo
enddo
deallocate (dIa_hla,hij_cache)
deallocate (dIa_hla,dIa_sla,hij_cache,sij_cache)
deallocate(miniList, idx_miniList)
end
@ -315,45 +329,84 @@ end
BEGIN_PROVIDER [ double precision, delta_ij, (N_states,N_det_non_ref,N_det_ref) ]
&BEGIN_PROVIDER [ double precision, delta_ii, (N_states, N_det_ref) ]
&BEGIN_PROVIDER [ double precision, delta_ij_s2, (N_states,N_det_non_ref,N_det_ref) ]
&BEGIN_PROVIDER [ double precision, delta_ii_s2, (N_states, N_det_ref) ]
use bitmasks
implicit none
integer :: i, j, i_state
integer :: i, j, i_state
!mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrcc
do i_state = 1, N_states
if(mrmode == 3) then
if(mrmode == 3) then
do i = 1, N_det_ref
delta_ii(i_state,i)= delta_ii_mrcc(i_state,i)
do i_state = 1, N_states
delta_ii(i_state,i)= delta_ii_mrcc(i_state,i)
delta_ii_s2(i_state,i)= delta_ii_s2_mrcc(i_state,i)
enddo
do j = 1, N_det_non_ref
delta_ij(i_state,j,i) = delta_ij_mrcc(i_state,j,i)
do i_state = 1, N_states
delta_ij(i_state,j,i) = delta_ij_mrcc(i_state,j,i)
delta_ij_s2(i_state,j,i) = delta_ij_s2_mrcc(i_state,j,i)
enddo
end do
end do
!
! do i = 1, N_det_ref
! delta_ii(i_state,i)= delta_mrcepa0_ii(i,i_state) - delta_sub_ii(i,i_state)
! do j = 1, N_det_non_ref
! delta_ij(i_state,j,i) = delta_mrcepa0_ij(i,j,i_state) - delta_sub_ij(i,j,i_state)
! end do
! end do
else if(mrmode == 2) then
do i = 1, N_det_ref
! =-=-= BEGIN STATE AVERAGE
! do i = 1, N_det_ref
! delta_ii(:,i)= delta_ii_mrcc(1,i)
! delta_ii_s2(:,i)= delta_ii_s2_mrcc(1,i)
! do i_state = 2, N_states
! delta_ii(:,i) += delta_ii_mrcc(i_state,i)
! delta_ii_s2(:,i) += delta_ii_s2_mrcc(i_state,i)
! enddo
! do j = 1, N_det_non_ref
! delta_ij(:,j,i) = delta_ij_mrcc(1,j,i)
! delta_ij_s2(:,j,i) = delta_ij_s2_mrcc(1,j,i)
! do i_state = 2, N_states
! delta_ij(:,j,i) += delta_ij_mrcc(i_state,j,i)
! delta_ij_s2(:,j,i) += delta_ij_s2_mrcc(i_state,j,i)
! enddo
! end do
! end do
! delta_ij = delta_ij * (1.d0/dble(N_states))
! delta_ii = delta_ii * (1.d0/dble(N_states))
! =-=-= END STATE AVERAGE
!
! do i = 1, N_det_ref
! delta_ii(i_state,i)= delta_mrcepa0_ii(i,i_state) - delta_sub_ii(i,i_state)
! do j = 1, N_det_non_ref
! delta_ij(i_state,j,i) = delta_mrcepa0_ij(i,j,i_state) - delta_sub_ij(i,j,i_state)
! end do
! end do
else if(mrmode == 2) then
do i = 1, N_det_ref
do i_state = 1, N_states
delta_ii(i_state,i)= delta_ii_old(i_state,i)
do j = 1, N_det_non_ref
delta_ii_s2(i_state,i)= delta_ii_s2_old(i_state,i)
enddo
do j = 1, N_det_non_ref
do i_state = 1, N_states
delta_ij(i_state,j,i) = delta_ij_old(i_state,j,i)
end do
delta_ij_s2(i_state,j,i) = delta_ij_s2_old(i_state,j,i)
enddo
end do
else if(mrmode == 1) then
do i = 1, N_det_ref
end do
else if(mrmode == 1) then
do i = 1, N_det_ref
do i_state = 1, N_states
delta_ii(i_state,i)= delta_mrcepa0_ii(i,i_state)
do j = 1, N_det_non_ref
delta_ii_s2(i_state,i)= delta_mrcepa0_ii_s2(i,i_state)
enddo
do j = 1, N_det_non_ref
do i_state = 1, N_states
delta_ij(i_state,j,i) = delta_mrcepa0_ij(i,j,i_state)
end do
delta_ij_s2(i_state,j,i) = delta_mrcepa0_ij_s2(i,j,i_state)
enddo
end do
else
stop "invalid mrmode"
end if
end do
end do
else
stop "invalid mrmode"
end if
END_PROVIDER
@ -537,28 +590,32 @@ END_PROVIDER
BEGIN_PROVIDER [ double precision, delta_cas, (N_det_ref, N_det_ref, N_states) ]
&BEGIN_PROVIDER [ double precision, delta_cas_s2, (N_det_ref, N_det_ref, N_states) ]
use bitmasks
implicit none
integer :: i,j,k
double precision :: Hjk, Hki, Hij
double precision :: Sjk,Hjk, Hki, Hij
!double precision, external :: get_dij
integer i_state, degree
provide lambda_mrcc dIj
do i_state = 1, N_states
!$OMP PARALLEL DO default(none) schedule(dynamic) private(j,k,Hjk,Hki,degree) shared(lambda_mrcc,i_state, N_det_non_ref,psi_ref, psi_non_ref,N_int,delta_cas,N_det_ref,dij)
!$OMP PARALLEL DO default(none) schedule(dynamic) private(j,k,Sjk,Hjk,Hki,degree) shared(lambda_mrcc,i_state, N_det_non_ref,psi_ref, psi_non_ref,N_int,delta_cas,delta_cas_s2,N_det_ref,dij)
do i=1,N_det_ref
do j=1,i
call get_excitation_degree(psi_ref(1,1,i), psi_ref(1,1,j), degree, N_int)
delta_cas(i,j,i_state) = 0d0
delta_cas_s2(i,j,i_state) = 0d0
do k=1,N_det_non_ref
call i_h_j(psi_ref(1,1,j), psi_non_ref(1,1,k),N_int,Hjk)
call get_s2(psi_ref(1,1,j), psi_non_ref(1,1,k),N_int,Sjk)
delta_cas(i,j,i_state) += Hjk * dij(i, k, i_state) ! * Hki * lambda_mrcc(i_state, k)
!print *, Hjk * get_dij(psi_ref(1,1,i), psi_non_ref(1,1,k), N_int), Hki * get_dij(psi_ref(1,1,j), psi_non_ref(1,1,k), N_int)
delta_cas_s2(i,j,i_state) += Sjk * dij(i, k, i_state) ! * Ski * lambda_mrcc(i_state, k)
end do
delta_cas(j,i,i_state) = delta_cas(i,j,i_state)
delta_cas_s2(j,i,i_state) = delta_cas_s2(i,j,i_state)
end do
end do
!$OMP END PARALLEL DO
@ -639,6 +696,8 @@ end function
BEGIN_PROVIDER [ double precision, delta_mrcepa0_ij, (N_det_ref,N_det_non_ref,N_states) ]
&BEGIN_PROVIDER [ double precision, delta_mrcepa0_ii, (N_det_ref,N_states) ]
&BEGIN_PROVIDER [ double precision, delta_mrcepa0_ij_s2, (N_det_ref,N_det_non_ref,N_states) ]
&BEGIN_PROVIDER [ double precision, delta_mrcepa0_ii_s2, (N_det_ref,N_states) ]
use bitmasks
implicit none
@ -646,7 +705,7 @@ end function
integer :: p1,p2,h1,h2,s1,s2, p1_,p2_,h1_,h2_,s1_,s2_, sortRefIdx(N_det_ref)
logical :: ok
double precision :: phase_iI, phase_Ik, phase_Jl, phase_IJ, phase_al, diI, hIi, hJi, delta_JI, dkI(1), HkI, ci_inv(1), dia_hla(1)
double precision :: contrib, contrib2, HIIi, HJk, wall
double precision :: contrib, contrib2, contrib_s2, contrib2_s2, HIIi, HJk, wall
integer, dimension(0:2,2,2) :: exc_iI, exc_Ik, exc_IJ
integer(bit_kind) :: det_tmp(N_int, 2), made_hole(N_int,2), made_particle(N_int,2), myActive(N_int,2)
integer(bit_kind),allocatable :: sortRef(:,:,:)
@ -671,14 +730,16 @@ end function
! To provide everything
contrib = dij(1, 1, 1)
do i_state = 1, N_states
delta_mrcepa0_ii(:,:) = 0d0
delta_mrcepa0_ij(:,:,:) = 0d0
delta_mrcepa0_ii(:,:) = 0d0
delta_mrcepa0_ij(:,:,:) = 0d0
delta_mrcepa0_ii_s2(:,:) = 0d0
delta_mrcepa0_ij_s2(:,:,:) = 0d0
!$OMP PARALLEL DO default(none) schedule(dynamic) shared(delta_mrcepa0_ij, delta_mrcepa0_ii) &
!$OMP private(m,i,II,J,k,degree,myActive,made_hole,made_particle,hjk,contrib,contrib2) &
do i_state = 1, N_states
!$OMP PARALLEL DO default(none) schedule(dynamic) shared(delta_mrcepa0_ij, delta_mrcepa0_ii, delta_mrcepa0_ij_s2, delta_mrcepa0_ii_s2) &
!$OMP private(m,i,II,J,k,degree,myActive,made_hole,made_particle,hjk,contrib,contrib2,contrib_s2,contrib2_s2) &
!$OMP shared(active_sorb, psi_non_ref, psi_non_ref_coef, psi_ref, psi_ref_coef, cepa0_shortcut, det_cepa0_active) &
!$OMP shared(N_det_ref, N_det_non_ref,N_int,det_cepa0_idx,lambda_mrcc,det_ref_active, delta_cas) &
!$OMP shared(N_det_ref, N_det_non_ref,N_int,det_cepa0_idx,lambda_mrcc,det_ref_active, delta_cas, delta_cas_s2) &
!$OMP shared(notf,i_state, sortRef, sortRefIdx, dij)
do blok=1,cepa0_shortcut(0)
do i=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1
@ -721,16 +782,21 @@ end function
! call i_h_j(psi_non_ref(1,1,det_cepa0_idx(k)),psi_ref(1,1,J),N_int,HJk)
contrib = delta_cas(II, J, i_state) * dij(J, det_cepa0_idx(k), i_state)
contrib_s2 = delta_cas_s2(II, J, i_state) * dij(J, det_cepa0_idx(k), i_state)
if(dabs(psi_ref_coef(J,i_state)).ge.5.d-5) then
contrib2 = contrib / psi_ref_coef(J, i_state) * psi_non_ref_coef(det_cepa0_idx(i),i_state)
contrib2_s2 = contrib_s2 / psi_ref_coef(J, i_state) * psi_non_ref_coef(det_cepa0_idx(i),i_state)
!$OMP ATOMIC
delta_mrcepa0_ii(J,i_state) -= contrib2
delta_mrcepa0_ii_s2(J,i_state) -= contrib2_s2
else
contrib = contrib * 0.5d0
contrib_s2 = contrib_s2 * 0.5d0
end if
!$OMP ATOMIC
delta_mrcepa0_ij(J, det_cepa0_idx(i), i_state) += contrib
delta_mrcepa0_ij_s2(J, det_cepa0_idx(i), i_state) += contrib_s2
end do kloop
end do
@ -741,7 +807,7 @@ end function
deallocate(idx_sorted_bit)
call wall_time(wall)
print *, "cepa0", wall, notf
!stop
END_PROVIDER
@ -860,12 +926,14 @@ subroutine set_det_bit(det, p, s)
end subroutine
BEGIN_PROVIDER [ double precision, h_, (N_det_ref,N_det_non_ref) ]
BEGIN_PROVIDER [ double precision, h_cache, (N_det_ref,N_det_non_ref) ]
&BEGIN_PROVIDER [ double precision, s2_cache, (N_det_ref,N_det_non_ref) ]
implicit none
integer :: i,j
do i=1,N_det_ref
do j=1,N_det_non_ref
call i_h_j(psi_ref(1,1,i), psi_non_ref(1,1,j), N_int, h_(i,j))
call i_h_j(psi_ref(1,1,i), psi_non_ref(1,1,j), N_int, h_cache(i,j))
call get_s2(psi_ref(1,1,i), psi_non_ref(1,1,j), N_int, s2_cache(i,j))
end do
end do
END_PROVIDER

86
plugins/mrcepa0/dressing_slave.irp.f
View File

@ -37,7 +37,7 @@ subroutine mrsc2_dressing_slave(thread,iproc)
integer(ZMQ_PTR), external :: new_zmq_push_socket
integer(ZMQ_PTR) :: zmq_socket_push
double precision, allocatable :: delta(:,:,:)
double precision, allocatable :: delta(:,:,:), delta_s2(:,:,:)
@ -47,8 +47,8 @@ subroutine mrsc2_dressing_slave(thread,iproc)
logical :: ok
double precision :: phase_iI, phase_Ik, phase_Jl, phase_Ji, phase_al
double precision :: diI, hIi, hJi, delta_JI, dkI, HkI, ci_inv(N_states), cj_inv(N_states)
double precision :: contrib, wall, iwall
double precision, allocatable :: dleat(:,:,:)
double precision :: contrib, contrib_s2, wall, iwall
double precision, allocatable :: dleat(:,:,:), dleat_s2(:,:,:)
integer, dimension(0:2,2,2) :: exc_iI, exc_Ik, exc_IJ
integer(bit_kind) :: det_tmp(N_int, 2), det_tmp2(N_int, 2), inac, virt
integer, external :: get_index_in_psi_det_sorted_bit, searchDet, detCmp
@ -63,6 +63,7 @@ subroutine mrsc2_dressing_slave(thread,iproc)
call connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread)
allocate (dleat(N_states, N_det_non_ref, 2), delta(N_states,0:N_det_non_ref, 2))
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))
do
@ -74,10 +75,14 @@ subroutine mrsc2_dressing_slave(thread,iproc)
cj_inv(i_state) = 1.d0 / psi_ref_coef(J,i_state)
end do
!delta = 0.d0
!delta_s2 = 0.d0
n = 0
delta(:,0,:) = 0d0
delta(:,:nlink(J),1) = 0d0
delta(:,:nlink(i_I),2) = 0d0
delta_s2(:,0,:) = 0d0
delta_s2(:,:nlink(J),1) = 0d0
delta_s2(:,:nlink(i_I),2) = 0d0
komon(0) = 0
komoned = .false.
@ -121,8 +126,8 @@ subroutine mrsc2_dressing_slave(thread,iproc)
end if
i = det_cepa0_idx(linked(m, i_I))
if(h_(J,i) == 0.d0) cycle
if(h_(i_I,i) == 0.d0) cycle
if(h_cache(J,i) == 0.d0) cycle
if(h_cache(i_I,i) == 0.d0) cycle
!ok = .false.
!do i_state=1, N_states
@ -144,10 +149,13 @@ subroutine mrsc2_dressing_slave(thread,iproc)
! if(I_i == J) phase_Ii = phase_Ji
do i_state = 1,N_states
dkI = h_(J,i) * dij(i_I, i, i_state)!get_dij(psi_ref(1,1,i_I), psi_non_ref(1,1,i), N_int)
!dkI = h_(J,i) * h_(i_I,i) * lambda_mrcc(i_state, i)
dkI = h_cache(J,i) * dij(i_I, i, i_state)
dleat(i_state, kn, 1) = dkI
dleat(i_state, kn, 2) = dkI
dkI = s2_cache(J,i) * dij(i_I, i, i_state)
dleat_s2(i_state, kn, 1) = dkI
dleat_s2(i_state, kn, 2) = dkI
end do
end do
@ -173,26 +181,32 @@ subroutine mrsc2_dressing_slave(thread,iproc)
!if(lambda_mrcc(i_state, i) == 0d0) cycle
!contrib = h_(i_I,k) * lambda_mrcc(i_state, k) * dleat(i_state, m, 2)! * phase_al
!contrib = h_cache(i_I,k) * lambda_mrcc(i_state, k) * dleat(i_state, m, 2)! * phase_al
contrib = dij(i_I, k, i_state) * dleat(i_state, m, 2)
contrib_s2 = dij(i_I, k, i_state) * dleat_s2(i_state, m, 2)
delta(i_state,ll,1) += contrib
delta_s2(i_state,ll,1) += contrib_s2
if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5) then
delta(i_state,0,1) -= contrib * ci_inv(i_state) * psi_non_ref_coef(l,i_state)
delta_s2(i_state,0,1) -= contrib_s2 * ci_inv(i_state) * psi_non_ref_coef(l,i_state)
endif
if(I_i == J) cycle
!contrib = h_(J,l) * lambda_mrcc(i_state, l) * dleat(i_state, m, 1)! * phase_al
!contrib = h_cache(J,l) * lambda_mrcc(i_state, l) * dleat(i_state, m, 1)! * phase_al
contrib = dij(J, l, i_state) * dleat(i_state, m, 1)
contrib_s2 = dij(J, l, i_state) * dleat_s2(i_state, m, 1)
delta(i_state,kk,2) += contrib
delta_s2(i_state,kk,2) += contrib_s2
if(dabs(psi_ref_coef(J,i_state)).ge.5.d-5) then
delta(i_state,0,2) -= contrib * cj_inv(i_state) * psi_non_ref_coef(k,i_state)
delta_s2(i_state,0,2) -= contrib_s2 * cj_inv(i_state) * psi_non_ref_coef(k,i_state)
end if
enddo !i_state
end do ! while
end do ! kk
call push_mrsc2_results(zmq_socket_push, I_i, J, delta, task_id)
call push_mrsc2_results(zmq_socket_push, I_i, J, delta, delta_s2, task_id)
call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id)
! end if
@ -208,7 +222,7 @@ subroutine mrsc2_dressing_slave(thread,iproc)
end
subroutine push_mrsc2_results(zmq_socket_push, I_i, J, delta, task_id)
subroutine push_mrsc2_results(zmq_socket_push, I_i, J, delta, delta_s2, task_id)
use f77_zmq
implicit none
BEGIN_DOC
@ -218,6 +232,7 @@ subroutine push_mrsc2_results(zmq_socket_push, I_i, J, delta, task_id)
integer, intent(in) :: i_I, J
integer(ZMQ_PTR), intent(in) :: zmq_socket_push
double precision,intent(inout) :: delta(N_states, 0:N_det_non_ref, 2)
double precision,intent(inout) :: delta_s2(N_states, 0:N_det_non_ref, 2)
integer, intent(in) :: task_id
integer :: rc , i_state, i, kk, li
integer,allocatable :: idx(:,:)
@ -278,6 +293,12 @@ subroutine push_mrsc2_results(zmq_socket_push, I_i, J, delta, task_id)
print *, irp_here, 'f77_zmq_send( zmq_socket_push, delta, (n(kk)+1)*8*N_states, ZMQ_SNDMORE)'
stop 'error'
endif
rc = f77_zmq_send( zmq_socket_push, delta_s2(1,0,kk), (n(kk)+1)*8*N_states, ZMQ_SNDMORE) ! delta_s2(1,0,1) = delta_I delta_s2(1,0,2) = delta_J
if (rc /= (n(kk)+1)*8*N_states) then
print *, irp_here, 'f77_zmq_send( zmq_socket_push, delta_s2, (n(kk)+1)*8*N_states, ZMQ_SNDMORE)'
stop 'error'
endif
rc = f77_zmq_send( zmq_socket_push, idx(1,kk), n(kk)*4, ZMQ_SNDMORE)
if (rc /= n(kk)*4) then
@ -305,7 +326,7 @@ end
subroutine pull_mrsc2_results(zmq_socket_pull, I_i, J, n, idx, delta, task_id)
subroutine pull_mrsc2_results(zmq_socket_pull, I_i, J, n, idx, delta, delta_s2, task_id)
use f77_zmq
implicit none
BEGIN_DOC
@ -315,6 +336,7 @@ subroutine pull_mrsc2_results(zmq_socket_pull, I_i, J, n, idx, delta, task_id)
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
integer, intent(out) :: i_I, J, n(2)
double precision, intent(inout) :: delta(N_states, 0:N_det_non_ref, 2)
double precision, intent(inout) :: delta_s2(N_states, 0:N_det_non_ref, 2)
integer, intent(out) :: task_id
integer :: rc , i, kk
integer,intent(inout) :: idx(N_det_non_ref,2)
@ -346,9 +368,15 @@ subroutine pull_mrsc2_results(zmq_socket_pull, I_i, J, n, idx, delta, task_id)
stop 'error'
endif
rc = f77_zmq_recv( zmq_socket_pull, delta_s2(1,0,kk), (n(kk)+1)*8*N_states, ZMQ_SNDMORE)
if (rc /= (n(kk)+1)*8*N_states) then
print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, delta_s2, (n(kk)+1)*8*N_states, ZMQ_SNDMORE)'
stop 'error'
endif
rc = f77_zmq_recv( zmq_socket_pull, idx(1,kk), n(kk)*4, ZMQ_SNDMORE)
if (rc /= n(kk)*4) then
print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, delta, n(kk)*4, ZMQ_SNDMORE)'
print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, idx(1,kk), n(kk)*4, ZMQ_SNDMORE)'
stop 'error'
endif
end if
@ -372,7 +400,7 @@ end
subroutine mrsc2_dressing_collector(delta_ii_,delta_ij_)
subroutine mrsc2_dressing_collector(delta_ii_,delta_ij_,delta_ii_s2_,delta_ij_s2_)
use f77_zmq
implicit none
BEGIN_DOC
@ -381,11 +409,13 @@ subroutine mrsc2_dressing_collector(delta_ii_,delta_ij_)
double precision,intent(inout) :: delta_ij_(N_states,N_det_non_ref,N_det_ref)
double precision,intent(inout) :: delta_ii_(N_states,N_det_ref)
double precision,intent(inout) :: delta_ij_s2_(N_states,N_det_non_ref,N_det_ref)
double precision,intent(inout) :: delta_ii_s2_(N_states,N_det_ref)
! integer :: j,l
integer :: rc
double precision, allocatable :: delta(:,:,:)
double precision, allocatable :: delta(:,:,:), delta_s2(:,:,:)
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
@ -401,49 +431,47 @@ subroutine mrsc2_dressing_collector(delta_ii_,delta_ij_)
delta_ii_(:,:) = 0d0
delta_ij_(:,:,:) = 0d0
delta_ii_s2_(:,:) = 0d0
delta_ij_s2_(:,:,:) = 0d0
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
zmq_socket_pull = new_zmq_pull_socket()
allocate ( delta(N_states,0:N_det_non_ref,2) )
allocate ( delta(N_states,0:N_det_non_ref,2), delta_s2(N_states,0:N_det_non_ref,2) )
allocate(idx(N_det_non_ref,2))
more = 1
do while (more == 1)
call pull_mrsc2_results(zmq_socket_pull, I_i, J, n, idx, delta, task_id)
call pull_mrsc2_results(zmq_socket_pull, I_i, J, n, idx, delta, delta_s2, task_id)
do l=1, n(1)
do i_state=1,N_states
delta_ij_(i_state,idx(l,1),i_I) += delta(i_state,l,1)
delta_ij_s2_(i_state,idx(l,1),i_I) += delta_s2(i_state,l,1)
end do
end do
do l=1, n(2)
do i_state=1,N_states
delta_ij_(i_state,idx(l,2),J) += delta(i_state,l,2)
delta_ij_s2_(i_state,idx(l,2),J) += delta_s2(i_state,l,2)
end do
end do
!
! do l=1,nlink(J)
! do i_state=1,N_states
! delta_ij_(i_state,det_cepa0_idx(linked(l,J)),i_I) += delta(i_state,l,1)
! delta_ij_(i_state,det_cepa0_idx(linked(l,i_I)),j) += delta(i_state,l,2)
! end do
! end do
!
if(n(1) /= 0) then
do i_state=1,N_states
delta_ii_(i_state,i_I) += delta(i_state,0,1)
delta_ii_s2_(i_state,i_I) += delta_s2(i_state,0,1)
end do
end if
if(n(2) /= 0) then
do i_state=1,N_states
delta_ii_(i_state,J) += delta(i_state,0,2)
delta_ii_s2_(i_state,J) += delta_s2(i_state,0,2)
end do
end if
@ -454,7 +482,7 @@ subroutine mrsc2_dressing_collector(delta_ii_,delta_ij_)
enddo
deallocate( delta )
deallocate( delta, delta_s2 )
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
call end_zmq_pull_socket(zmq_socket_pull)
@ -466,6 +494,8 @@ end
BEGIN_PROVIDER [ double precision, delta_ij_old, (N_states,N_det_non_ref,N_det_ref) ]
&BEGIN_PROVIDER [ double precision, delta_ii_old, (N_states,N_det_ref) ]
&BEGIN_PROVIDER [ double precision, delta_ij_s2_old, (N_states,N_det_non_ref,N_det_ref) ]
&BEGIN_PROVIDER [ double precision, delta_ii_s2_old, (N_states,N_det_ref) ]
implicit none
integer :: i_state, i, i_I, J, k, kk, degree, degree2, m, l, deg, ni, m2
@ -574,10 +604,10 @@ end
! rc = pthread_create(collector_thread, mrsc2_dressing_collector)
print *, nzer, ntot, float(nzer) / float(ntot)
provide nproc
!$OMP PARALLEL DEFAULT(none) SHARED(delta_ii_old,delta_ij_old) PRIVATE(i) NUM_THREADS(nproc+1)
!$OMP PARALLEL DEFAULT(none) SHARED(delta_ii_old,delta_ij_old,delta_ii_s2_old,delta_ij_s2_old) PRIVATE(i) NUM_THREADS(nproc+1)
i = omp_get_thread_num()
if (i==0) then
call mrsc2_dressing_collector(delta_ii_old,delta_ij_old)
call mrsc2_dressing_collector(delta_ii_old,delta_ij_old,delta_ii_s2_old,delta_ij_s2_old)
else
call mrsc2_dressing_slave_inproc(i)
endif

10
plugins/mrcepa0/mrcc.irp.f
View File

@ -8,8 +8,16 @@ program mrsc2sub
read_wf = .True.
SOFT_TOUCH read_wf
call print_cas_coefs
call set_generators_bitmasks_as_holes_and_particles
if (.True.) then
integer :: i,j
do j=1,N_states
do i=1,N_det
psi_coef(i,j) = CI_eigenvectors(i,j)
enddo
enddo
SOFT_TOUCH psi_coef
endif
call run(N_states,energy)
if(do_pt2_end)then
call run_pt2(N_states,energy)

12
plugins/mrcepa0/mrcepa0.irp.f
View File

@ -8,8 +8,18 @@ program mrcepa0
read_wf = .True.
SOFT_TOUCH read_wf
call print_cas_coefs
call set_generators_bitmasks_as_holes_and_particles
if (.True.) then
integer :: i,j
do j=1,N_states
do i=1,N_det
psi_coef(i,j) = CI_eigenvectors(i,j)
enddo
enddo
TOUCH psi_coef
endif
call print_cas_coefs
call run(N_states,energy)
if(do_pt2_end)then
call run_pt2(N_states,energy)

26
plugins/mrcepa0/mrcepa0_general.irp.f
View File

@ -17,12 +17,11 @@ subroutine run(N_st,energy)
double precision, allocatable :: lambda(:)
allocate (lambda(N_states))
thresh_mrcc = thresh_dressed_ci
n_it_mrcc_max = n_it_max_dressed_ci
if(n_it_mrcc_max == 1) then
do j=1,N_states_diag
do j=1,N_states
do i=1,N_det
psi_coef(i,j) = CI_eigenvectors_dressed(i,j)
enddo
@ -31,7 +30,6 @@ subroutine run(N_st,energy)
call write_double(6,ci_energy_dressed(1),"Final MRCC energy")
call ezfio_set_mrcepa0_energy(ci_energy_dressed(1))
call save_wavefunction
energy(:) = ci_energy_dressed(:)
else
E_new = 0.d0
delta_E = 1.d0
@ -39,15 +37,21 @@ subroutine run(N_st,energy)
lambda = 1.d0
do while (delta_E > thresh_mrcc)
iteration += 1
print *, '==========================='
print *, 'MRCEPA0 Iteration', iteration
print *, '==========================='
print *, '==============================================='
print *, 'MRCEPA0 Iteration', iteration, '/', n_it_mrcc_max
print *, '==============================================='
print *, ''
E_old = sum(ci_energy_dressed)
call write_double(6,ci_energy_dressed(1),"MRCEPA0 energy")
E_old = sum(ci_energy_dressed(1:N_states))
do i=1,N_st
call write_double(6,ci_energy_dressed(i),"MRCEPA0 energy")
enddo
call diagonalize_ci_dressed(lambda)
E_new = sum(ci_energy_dressed)
delta_E = dabs(E_new - E_old)
E_new = sum(ci_energy_dressed(1:N_states))
delta_E = (E_new - E_old)/dble(N_states)
print *, ''
call write_double(6,thresh_mrcc,"thresh_mrcc")
call write_double(6,delta_E,"delta_E")
delta_E = dabs(delta_E)
call save_wavefunction
call ezfio_set_mrcepa0_energy(ci_energy_dressed(1))
if (iteration >= n_it_mrcc_max) then
@ -55,8 +59,8 @@ subroutine run(N_st,energy)
endif
enddo
call write_double(6,ci_energy_dressed(1),"Final MRCEPA0 energy")
energy(:) = ci_energy_dressed(:)
endif
energy(1:N_st) = ci_energy_dressed(1:N_st)
end

10
plugins/mrcepa0/mrsc2.irp.f
View File

@ -7,8 +7,16 @@ program mrsc2
mrmode = 2
read_wf = .True.
SOFT_TOUCH read_wf
call print_cas_coefs
call set_generators_bitmasks_as_holes_and_particles
if (.True.) then
integer :: i,j
do j=1,N_states
do i=1,N_det
psi_coef(i,j) = CI_eigenvectors(i,j)
enddo
enddo
TOUCH psi_coef
endif
call run(N_states,energy)
if(do_pt2_end)then
call run_pt2(N_states,energy)

20
src/Davidson/EZFIO.cfg
View File

@ -6,7 +6,25 @@ default: 1.e-12
[n_states_diag]
type: States_number
doc: n_states_diag
doc: Number of states to consider during the Davdison diagonalization
default: 10
interface: ezfio,provider,ocaml
[davidson_sze_max]
type: Strictly_positive_int
doc: Number of micro-iterations before re-contracting
default: 10
interface: ezfio,provider,ocaml
[state_following]
type: logical
doc: If true, the states are re-ordered to match the input states
default: False
interface: ezfio,provider,ocaml
[disk_based_davidson]
type: logical
doc: If true, disk space is used to store the vectors
default: False
interface: ezfio,provider,ocaml

679
src/Davidson/diagonalization_hs2.irp.f
View File

@ -45,7 +45,11 @@ subroutine davidson_diag_hs2(dets_in,u_in,s2_out,dim_in,energies,sze,N_st,N_st_d
!$OMP END DO
!$OMP END PARALLEL
call davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_st,N_st_diag,Nint,iunit)
if (disk_based_davidson) then
call davidson_diag_hjj_sjj_mmap(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_st,N_st_diag,Nint,iunit)
else
call davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_st,N_st_diag,Nint,iunit)
endif
do i=1,N_st_diag
s2_out(i) = S2_jj(i)
enddo
@ -83,8 +87,8 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
integer, intent(in) :: dim_in, sze, N_st, N_st_diag, Nint
integer(bit_kind), intent(in) :: dets_in(Nint,2,sze)
double precision, intent(in) :: H_jj(sze)
double precision, intent(inout) :: S2_jj(sze)
integer, intent(in) :: iunit
double precision, intent(inout) :: S2_jj(sze)
integer, intent(in) :: iunit
double precision, intent(inout) :: u_in(dim_in,N_st_diag)
double precision, intent(out) :: energies(N_st_diag)
@ -98,7 +102,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
integer :: k_pairs, kl
integer :: iter2
double precision, allocatable :: W(:,:), U(:,:), S(:,:)
double precision, allocatable :: W(:,:), U(:,:), S(:,:), overlap(:,:)
double precision, allocatable :: y(:,:), h(:,:), lambda(:), s2(:)
double precision, allocatable :: c(:), s_(:,:), s_tmp(:,:)
double precision :: diag_h_mat_elem
@ -107,17 +111,19 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
double precision :: to_print(3,N_st)
double precision :: cpu, wall
integer :: shift, shift2, itermax
double precision :: r1, r2
logical :: state_ok(N_st_diag*davidson_sze_max)
include 'constants.include.F'
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, S, y, h, lambda
if (N_st_diag*3 > sze) then
print *, 'error in Davidson :'
print *, 'Increase n_det_max_jacobi to ', N_st_diag*3
stop -1
print *, 'error in Davidson :'
print *, 'Increase n_det_max_jacobi to ', N_st_diag*3
stop -1
endif
PROVIDE nuclear_repulsion expected_s2
call write_time(iunit)
call wall_time(wall)
call cpu_time(cpu)
@ -136,7 +142,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
write(iunit,'(A)') trim(write_buffer)
write_buffer = ' Iter'
do i=1,N_st
write_buffer = trim(write_buffer)//' Energy S^2 Residual'
write_buffer = trim(write_buffer)//' Energy S^2 Residual '
enddo
write(iunit,'(A)') trim(write_buffer)
write_buffer = '===== '
@ -144,31 +150,32 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
write_buffer = trim(write_buffer)//' ================ =========== ==========='
enddo
write(iunit,'(A)') trim(write_buffer)
integer, external :: align_double
integer, external :: align_double
sze_8 = align_double(sze)
itermax = min(davidson_sze_max, sze/N_st_diag)
itermax = max(3,min(davidson_sze_max, sze/N_st_diag))
allocate( &
W(sze_8,N_st_diag*itermax), &
U(sze_8,N_st_diag*itermax), &
S(sze_8,N_st_diag*itermax), &
h(N_st_diag*itermax,N_st_diag*itermax), &
y(N_st_diag*itermax,N_st_diag*itermax), &
s_(N_st_diag*itermax,N_st_diag*itermax), &
s_tmp(N_st_diag*itermax,N_st_diag*itermax), &
W(sze_8,N_st_diag*itermax), &
U(sze_8,N_st_diag*itermax), &
S(sze_8,N_st_diag*itermax), &
h(N_st_diag*itermax,N_st_diag*itermax), &
y(N_st_diag*itermax,N_st_diag*itermax), &
s_(N_st_diag*itermax,N_st_diag*itermax), &
s_tmp(N_st_diag*itermax,N_st_diag*itermax), &
residual_norm(N_st_diag), &
c(N_st_diag*itermax), &
s2(N_st_diag*itermax), &
c(N_st_diag*itermax), &
s2(N_st_diag*itermax), &
overlap(N_st_diag*itermax, N_st_diag*itermax), &
lambda(N_st_diag*itermax))
h = 0.d0
s_ = 0.d0
s_tmp = 0.d0
h = 0.d0
U = 0.d0
W = 0.d0
S = 0.d0
y = 0.d0
s_ = 0.d0
s_tmp = 0.d0
ASSERT (N_st > 0)
@ -182,28 +189,21 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
converged = .False.
double precision :: r1, r2
do k=N_st+1,N_st_diag-2,2
do i=1,sze
call random_number(r1)
call random_number(r2)
r1 = dsqrt(-2.d0*dlog(r1))
r2 = dtwo_pi*r2
u_in(i,k) = r1*dcos(r2)
u_in(i,k+1) = r1*dsin(r2)
enddo
do k=N_st+1,N_st_diag
u_in(k,k) = 10.d0
do i=1,sze
call random_number(r1)
call random_number(r2)
r1 = dsqrt(-2.d0*dlog(r1))
r2 = dtwo_pi*r2
u_in(i,k) = r1*dcos(r2)
enddo
enddo
do k=N_st_diag-1,N_st_diag
do i=1,sze
call random_number(r1)
call random_number(r2)
r1 = dsqrt(-2.d0*dlog(r1))
r2 = dtwo_pi*r2
u_in(i,k) = r1*dcos(r2)
enddo
do k=1,N_st_diag
call normalize(u_in(1,k),sze)
enddo
do while (.not.converged)
do k=1,N_st_diag
@ -211,12 +211,12 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
U(i,k) = u_in(i,k)
enddo
enddo
do iter=1,itermax-1
shift = N_st_diag*(iter-1)
shift2 = N_st_diag*iter
call ortho_qr(U,size(U,1),sze,shift2)
! Compute |W_k> = \sum_i |i><i|H|u_k>
@ -239,8 +239,49 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
0.d0, s_, size(s_,1))
! ! Diagonalize S^2
! ! ---------------
!
! call lapack_diag(s2,y,s_,size(s_,1),shift2)
!
!
! ! Rotate H in the basis of eigenfunctions of s2
! ! ---------------------------------------------
!
! call dgemm('N','N',shift2,shift2,shift2, &
! 1.d0, h, size(h,1), y, size(y,1), &
! 0.d0, s_tmp, size(s_tmp,1))
!
! call dgemm('T','N',shift2,shift2,shift2, &
! 1.d0, y, size(y,1), s_tmp, size(s_tmp,1), &
! 0.d0, h, size(h,1))
!
! ! Damp interaction between different spin states
! ! ------------------------------------------------
!
! do k=1,shift2
! do l=1,shift2
! if (dabs(s2(k) - s2(l)) > 1.d0) then
! h(k,l) = h(k,l)*(max(0.d0,1.d0 - dabs(s2(k) - s2(l))))
! endif
! enddo
! enddo
!
! ! Rotate back H
! ! -------------
!
! call dgemm('N','T',shift2,shift2,shift2, &
! 1.d0, h, size(h,1), y, size(y,1), &
! 0.d0, s_tmp, size(s_tmp,1))
!
! call dgemm('N','N',shift2,shift2,shift2, &
! 1.d0, y, size(y,1), s_tmp, size(s_tmp,1), &
! 0.d0, h, size(h,1))
! Diagonalize h
! -------------
call lapack_diag(lambda,y,h,size(h,1),shift2)
! Compute S2 for each eigenvector
@ -261,24 +302,70 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
enddo
if (s2_eig) then
logical :: state_ok(N_st_diag*davidson_sze_max)
do k=1,shift2
state_ok(k) = (dabs(s2(k)-expected_s2) < 0.6d0)
enddo
else
state_ok(k) = .True.
endif
do k=1,shift2
if (.not. state_ok(k)) then
do l=k+1,shift2
if (state_ok(l)) then
call dswap(shift2, y(1,k), 1, y(1,l), 1)
call dswap(1, s2(k), 1, s2(l), 1)
call dswap(1, lambda(k), 1, lambda(l), 1)
state_ok(k) = .True.
state_ok(l) = .False.
exit
endif
enddo
endif
enddo
if (state_following) then
integer :: order(N_st_diag)
double precision :: cmax
overlap = -1.d0
do k=1,shift2
state_ok(k) = (dabs(s2(k)-expected_s2) < 0.6d0)
do i=1,shift2
overlap(k,i) = dabs(y(k,i))
enddo
enddo
do k=1,shift2
if (.not. state_ok(k)) then
do l=k+1,shift2
if (state_ok(l)) then
call dswap(shift2, y(1,k), 1, y(1,l), 1)
call dswap(1, s2(k), 1, s2(l), 1)
call dswap(1, lambda(k), 1, lambda(l), 1)
state_ok(k) = .True.
state_ok(l) = .False.
exit
endif
enddo
do k=1,N_st
cmax = -1.d0
do i=1,N_st
if (overlap(i,k) > cmax) then
cmax = overlap(i,k)
order(k) = i
endif
enddo
do i=1,N_st_diag
overlap(order(k),i) = -1.d0
enddo
enddo
overlap = y
do k=1,N_st
l = order(k)
if (k /= l) then
y(1:shift2,k) = overlap(1:shift2,l)
endif
enddo
do k=1,N_st
overlap(k,1) = lambda(k)
overlap(k,2) = s2(k)
enddo
do k=1,N_st
l = order(k)
if (k /= l) then
lambda(k) = overlap(l,1)
s2(k) = overlap(l,2)
endif
enddo
endif
@ -296,11 +383,31 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
! -----------------------------------------
do k=1,N_st_diag
do i=1,sze
U(i,shift2+k) = (lambda(k) * U(i,shift2+k) - W(i,shift2+k) ) &
* (1.d0 + s2(k) * U(i,shift2+k) - S(i,shift2+k) - S_z2_Sz &
)/max(H_jj(i) - lambda (k),1.d-2)
enddo
if (state_ok(k)) then
do i=1,sze
U(i,shift2+k) = (lambda(k) * U(i,shift2+k) - W(i,shift2+k) ) &
* (1.d0 + s2(k) * U(i,shift2+k) - S(i,shift2+k) - S_z2_Sz &
)/max(H_jj(i) - lambda (k),1.d-2)
enddo
else
! Randomize components with bad <S2>
do i=1,sze-2,2
call random_number(r1)
call random_number(r2)
r1 = dsqrt(-2.d0*dlog(r1))
r2 = dtwo_pi*r2
U(i,shift2+k) = r1*dcos(r2)
U(i+1,shift2+k) = r1*dsin(r2)
enddo
do i=sze-2+1,sze
call random_number(r1)
call random_number(r2)
r1 = dsqrt(-2.d0*dlog(r1))
r2 = dtwo_pi*r2
U(i,shift2+k) = r1*dcos(r2)
enddo
endif
if (k <= N_st) then
residual_norm(k) = u_dot_u(U(1,shift2+k),sze)
to_print(1,k) = lambda(k) + nuclear_repulsion
@ -345,7 +452,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
deallocate ( &
W, residual_norm, &
U, &
U, overlap, &
c, S, &
h, &
y, s_, s_tmp, &
@ -353,3 +460,439 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
)
end
subroutine davidson_diag_hjj_sjj_mmap(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_st,N_st_diag,Nint,iunit)
use bitmasks
use mmap_module
implicit none
BEGIN_DOC
! Davidson diagonalization with specific diagonal elements of the H matrix
!
! H_jj : specific diagonal H matrix elements to diagonalize de Davidson
!
! S2_jj : specific diagonal S^2 matrix elements
!
! dets_in : bitmasks corresponding to determinants
!
! u_in : guess coefficients on the various states. Overwritten
! on exit
!
! dim_in : leftmost dimension of u_in
!
! sze : Number of determinants
!
! N_st : Number of eigenstates
!
! N_st_diag : Number of states in which H is diagonalized. Assumed > sze
!
! iunit : Unit for the I/O
!
! Initial guess vectors are not necessarily orthonormal
END_DOC
integer, intent(in) :: dim_in, sze, N_st, N_st_diag, Nint
integer(bit_kind), intent(in) :: dets_in(Nint,2,sze)
double precision, intent(in) :: H_jj(sze)
double precision, intent(inout) :: S2_jj(sze)
integer, intent(in) :: iunit
double precision, intent(inout) :: u_in(dim_in,N_st_diag)
double precision, intent(out) :: energies(N_st_diag)
integer :: sze_8
integer :: iter
integer :: i,j,k,l,m
logical :: converged
double precision :: u_dot_v, u_dot_u
integer :: k_pairs, kl
integer :: iter2
double precision, pointer :: W(:,:), U(:,:), S(:,:), overlap(:,:)
double precision, allocatable :: y(:,:), h(:,:), lambda(:), s2(:)
double precision, allocatable :: c(:), s_(:,:), s_tmp(:,:)
double precision :: diag_h_mat_elem
double precision, allocatable :: residual_norm(:)
character*(16384) :: write_buffer
double precision :: to_print(3,N_st)
double precision :: cpu, wall
logical :: state_ok(N_st_diag*davidson_sze_max)
integer :: shift, shift2, itermax
include 'constants.include.F'
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, S, y, h, lambda
if (N_st_diag*3 > sze) then
print *, 'error in Davidson :'
print *, 'Increase n_det_max_jacobi to ', N_st_diag*3
stop -1
endif
PROVIDE nuclear_repulsion expected_s2
call write_time(iunit)
call wall_time(wall)
call cpu_time(cpu)
write(iunit,'(A)') ''
write(iunit,'(A)') 'Davidson Diagonalization'
write(iunit,'(A)') '------------------------'
write(iunit,'(A)') ''
call write_int(iunit,N_st,'Number of states')
call write_int(iunit,N_st_diag,'Number of states in diagonalization')
call write_int(iunit,sze,'Number of determinants')
write(iunit,'(A)') ''
write_buffer = '===== '
do i=1,N_st
write_buffer = trim(write_buffer)//' ================ =========== ==========='
enddo
write(iunit,'(A)') trim(write_buffer)
write_buffer = ' Iter'
do i=1,N_st
write_buffer = trim(write_buffer)//' Energy S^2 Residual '
enddo
write(iunit,'(A)') trim(write_buffer)
write_buffer = '===== '
do i=1,N_st
write_buffer = trim(write_buffer)//' ================ =========== ==========='
enddo
write(iunit,'(A)') trim(write_buffer)
integer, external :: align_double
integer :: fd(3)
type(c_ptr) :: c_pointer(3)
sze_8 = align_double(sze)
itermax = min(davidson_sze_max, sze/N_st_diag)
call mmap( &
trim(ezfio_work_dir)//'U', &
(/ int(sze_8,8),int(N_st_diag*itermax,8) /), &
8, fd(1), .False., c_pointer(1))
call c_f_pointer(c_pointer(1), W, (/ sze_8,N_st_diag*itermax /) )
call mmap( &
trim(ezfio_work_dir)//'W', &
(/ int(sze_8,8),int(N_st_diag*itermax,8) /), &
8, fd(2), .False., c_pointer(2))
call c_f_pointer(c_pointer(2), U, (/ sze_8,N_st_diag*itermax /) )
call mmap( &
trim(ezfio_work_dir)//'S', &
(/ int(sze_8,8),int(N_st_diag*itermax,8) /), &
8, fd(3), .False., c_pointer(3))
call c_f_pointer(c_pointer(3), S, (/ sze_8,N_st_diag*itermax /) )
allocate( &
h(N_st_diag*itermax,N_st_diag*itermax), &
y(N_st_diag*itermax,N_st_diag*itermax), &
s_(N_st_diag*itermax,N_st_diag*itermax), &
s_tmp(N_st_diag*itermax,N_st_diag*itermax), &
overlap(N_st_diag*itermax, N_st_diag*itermax), &
residual_norm(N_st_diag), &
c(N_st_diag*itermax), &
s2(N_st_diag*itermax), &
lambda(N_st_diag*itermax))
h = 0.d0
U = 0.d0
W = 0.d0
S = 0.d0
y = 0.d0
s_ = 0.d0
s_tmp = 0.d0
ASSERT (N_st > 0)
ASSERT (N_st_diag >= N_st)
ASSERT (sze > 0)
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
! Davidson iterations
! ===================
converged = .False.
double precision :: r1, r2
do k=N_st+1,N_st_diag
u_in(k,k) = 10.d0
do i=1,sze
call random_number(r1)
r1 = dsqrt(-2.d0*dlog(r1))
r2 = dtwo_pi*r2
u_in(i,k) = r1*dcos(r2)
enddo
enddo
do k=1,N_st_diag
call normalize(u_in(1,k),sze)
enddo
do while (.not.converged)
do k=1,N_st_diag
do i=1,sze
U(i,k) = u_in(i,k)
enddo
enddo
do iter=1,itermax-1
shift = N_st_diag*(iter-1)
shift2 = N_st_diag*iter
call ortho_qr(U,size(U,1),sze,shift2)
! Compute |W_k> = \sum_i |i><i|H|u_k>
! -----------------------------------------
! call H_S2_u_0_nstates_zmq(W(1,shift+1),S(1,shift+1),U(1,shift+1),H_jj,S2_jj,sze,dets_in,Nint,N_st_diag,sze_8)
call H_S2_u_0_nstates(W(1,shift+1),S(1,shift+1),U(1,shift+1),H_jj,S2_jj,sze,dets_in,Nint,N_st_diag,sze_8)
! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
! -------------------------------------------
do k=1,iter
shift = N_st_diag*(k-1)
call dgemm('T','N', N_st_diag, shift2, sze, &
1.d0, U(1,shift+1), size(U,1), W, size(W,1), &
0.d0, h(shift+1,1), size(h,1))
call dgemm('T','N', N_st_diag, shift2, sze, &
1.d0, U(1,shift+1), size(U,1), S, size(S,1), &
0.d0, s_(shift+1,1), size(s_,1))
enddo
! ! Diagonalize S^2
! ! ---------------
!
! call lapack_diag(s2,y,s_,size(s_,1),shift2)
!
!
! ! Rotate H in the basis of eigenfunctions of s2
! ! ---------------------------------------------
!
! call dgemm('N','N',shift2,shift2,shift2, &
! 1.d0, h, size(h,1), y, size(y,1), &
! 0.d0, s_tmp, size(s_tmp,1))
!
! call dgemm('T','N',shift2,shift2,shift2, &
! 1.d0, y, size(y,1), s_tmp, size(s_tmp,1), &
! 0.d0, h, size(h,1))
!
! ! Damp interaction between different spin states
! ! ------------------------------------------------
!
! do k=1,shift2
! do l=1,shift2
! if (dabs(s2(k) - s2(l)) > 1.d0) then
! h(k,l) = h(k,l)*(max(0.d0,1.d0 - dabs(s2(k) - s2(l))))
! endif
! enddo
! enddo
!
! ! Rotate back H
! ! -------------
!
! call dgemm('N','T',shift2,shift2,shift2, &
! 1.d0, h, size(h,1), y, size(y,1), &
! 0.d0, s_tmp, size(s_tmp,1))
!
! call dgemm('N','N',shift2,shift2,shift2, &
! 1.d0, y, size(y,1), s_tmp, size(s_tmp,1), &
! 0.d0, h, size(h,1))
! Diagonalize h
! -------------
call lapack_diag(lambda,y,h,size(h,1),shift2)
! Compute S2 for each eigenvector
! -------------------------------
call dgemm('N','N',shift2,shift2,shift2, &
1.d0, s_, size(s_,1), y, size(y,1), &
0.d0, s_tmp, size(s_tmp,1))
call dgemm('T','N',shift2,shift2,shift2, &
1.d0, y, size(y,1), s_tmp, size(s_tmp,1), &
0.d0, s_, size(s_,1))
do k=1,shift2
s2(k) = s_(k,k) + S_z2_Sz
enddo
if (s2_eig) then
do k=1,shift2
state_ok(k) = (dabs(s2(k)-expected_s2) < 0.6d0)
enddo
else
state_ok(k) = .True.
endif
do k=1,shift2
if (.not. state_ok(k)) then
do l=k+1,shift2
if (state_ok(l)) then
call dswap(shift2, y(1,k), 1, y(1,l), 1)
call dswap(1, s2(k), 1, s2(l), 1)
call dswap(1, lambda(k), 1, lambda(l), 1)
state_ok(k) = .True.
state_ok(l) = .False.
exit
endif
enddo
endif
enddo
if (state_following) then
! Compute overlap with U_in
! -------------------------
integer :: order(N_st_diag)
double precision :: cmax
overlap = -1.d0
do k=1,shift2
do i=1,shift2
overlap(k,i) = dabs(y(k,i))
enddo
enddo
do k=1,N_st
cmax = -1.d0
do i=1,shift2
if (overlap(i,k) > cmax) then
cmax = overlap(i,k)
order(k) = i
endif
enddo
do i=1,shift2
overlap(order(k),i) = -1.d0
enddo
enddo
overlap = y
do k=1,N_st
l = order(k)
if (k /= l) then
y(1:shift2,k) = overlap(1:shift2,l)
endif
enddo
do k=1,N_st
overlap(k,1) = lambda(k)
overlap(k,2) = s2(k)
enddo
do k=1,N_st
l = order(k)
if (k /= l) then
lambda(k) = overlap(l,1)
s2(k) = overlap(l,2)
endif
enddo
endif
! Express eigenvectors of h in the determinant basis
! --------------------------------------------------
call dgemm('N','N', sze, N_st_diag, shift2, &
1.d0, U, size(U,1), y, size(y,1), 0.d0, U(1,shift2+1), size(U,1))
call dgemm('N','N', sze, N_st_diag, shift2, &
1.d0, W, size(W,1), y, size(y,1), 0.d0, W(1,shift2+1), size(W,1))
call dgemm('N','N', sze, N_st_diag, shift2, &
1.d0, S, size(S,1), y, size(y,1), 0.d0, S(1,shift2+1), size(S,1))
! Compute residual vector and davidson step
! -----------------------------------------
do k=1,N_st_diag
if (state_ok(k)) then
do i=1,sze
U(i,shift2+k) = (lambda(k) * U(i,shift2+k) - W(i,shift2+k) ) &
* (1.d0 + s2(k) * U(i,shift2+k) - S(i,shift2+k) - S_z2_Sz &
)/max(H_jj(i) - lambda (k),1.d-2)
enddo
else
! Randomize components with bad <S2>
do i=1,sze-2,2
call random_number(r1)
call random_number(r2)
r1 = dsqrt(-2.d0*dlog(r1))
r2 = dtwo_pi*r2
U(i,shift2+k) = r1*dcos(r2)
U(i+1,shift2+k) = r1*dsin(r2)
enddo
do i=sze-2+1,sze
call random_number(r1)
call random_number(r2)
r1 = dsqrt(-2.d0*dlog(r1))
r2 = dtwo_pi*r2
U(i,shift2+k) = r1*dcos(r2)
enddo
endif
if (k <= N_st) then
residual_norm(k) = u_dot_u(U(1,shift2+k),sze)
to_print(1,k) = lambda(k) + nuclear_repulsion
to_print(2,k) = s2(k)
to_print(3,k) = residual_norm(k)
endif
enddo
write(iunit,'(X,I3,X,100(X,F16.10,X,F11.6,X,E11.3))') iter, to_print(1:3,1:N_st)
call davidson_converged(lambda,residual_norm,wall,iter,cpu,N_st,converged)
do k=1,N_st
if (residual_norm(k) > 1.e8) then
print *, ''
stop 'Davidson failed'
endif
enddo
if (converged) then
exit
endif
enddo
! Re-contract to u_in
! -----------
call dgemm('N','N', sze, N_st_diag, shift2, 1.d0, &
U, size(U,1), y, size(y,1), 0.d0, u_in, size(u_in,1))
enddo
do k=1,N_st_diag
energies(k) = lambda(k)
S2_jj(k) = s2(k)
enddo
write_buffer = '===== '
do i=1,N_st
write_buffer = trim(write_buffer)//' ================ =========== ==========='
enddo
write(iunit,'(A)') trim(write_buffer)
write(iunit,'(A)') ''
call write_time(iunit)
call munmap( &
(/ int(sze_8,8),int(N_st_diag*itermax,8) /), &
8, fd(1), c_pointer(1))
call munmap( &
(/ int(sze_8,8),int(N_st_diag*itermax,8) /), &
8, fd(2), c_pointer(2))
call munmap( &
(/ int(sze_8,8),int(N_st_diag*itermax,8) /), &
8, fd(3), c_pointer(3))
deallocate ( &
residual_norm, &
c, overlap, &
h, &
y, s_, s_tmp, &
lambda &
)
end

18
src/Davidson/parameters.irp.f
View File

@ -1,21 +1,3 @@
BEGIN_PROVIDER [ integer, davidson_iter_max ]
implicit none
BEGIN_DOC
! Max number of Davidson iterations
END_DOC
davidson_iter_max = 100
END_PROVIDER
BEGIN_PROVIDER [ integer, davidson_sze_max ]
implicit none
BEGIN_DOC
! Max number of Davidson sizes
END_DOC
ASSERT (davidson_sze_max <= davidson_iter_max)
davidson_sze_max = N_states+7
END_PROVIDER
BEGIN_PROVIDER [ character(64), davidson_criterion ]
implicit none
BEGIN_DOC

2
src/Davidson/u0Hu0.irp.f
View File

@ -422,7 +422,7 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
!$OMP CRITICAL (u0Hu0)
do istate=1,N_st
do i=n,1,-1
do i=1,n
v_0(i,istate) = v_0(i,istate) + vt(istate,i)
s_0(i,istate) = s_0(i,istate) + st(istate,i)
enddo

38
src/Utils/LinearAlgebra.irp.f
View File

@ -148,17 +148,42 @@ subroutine ortho_qr(A,LDA,m,n)
allocate (jpvt(n), tau(n), work(1))
LWORK=-1
! call dgeqp3(m, n, A, LDA, jpvt, tau, WORK, LWORK, INFO)
call dgeqrf( m, n, A, LDA, TAU, WORK, LWORK, INFO )
LWORK=WORK(1)
LWORK=2*WORK(1)
deallocate(WORK)
allocate(WORK(LWORK))
! call dgeqp3(m, n, A, LDA, jpvt, tau, WORK, LWORK, INFO)
call dgeqrf( m, n, A, LDA, TAU, WORK, LWORK, INFO )
call dorgqr(m, n, n, A, LDA, tau, WORK, LWORK, INFO)
deallocate(WORK,jpvt,tau)
end
subroutine ortho_qr_unblocked(A,LDA,m,n)
implicit none
BEGIN_DOC
! Orthogonalization using Q.R factorization
!
! A : matrix to orthogonalize
!
! LDA : leftmost dimension of A
!
! n : Number of rows of A
!
! m : Number of columns of A
!
END_DOC
integer, intent(in) :: m,n, LDA
double precision, intent(inout) :: A(LDA,n)
integer :: info
integer, allocatable :: jpvt(:)
double precision, allocatable :: tau(:), work(:)
allocate (jpvt(n), tau(n), work(n))
call dgeqr2( m, n, A, LDA, TAU, WORK, INFO )
call dorg2r(m, n, n, A, LDA, tau, WORK, INFO)
deallocate(WORK,jpvt,tau)
end
subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m)
implicit none
BEGIN_DOC
@ -444,7 +469,12 @@ subroutine lapack_diag(eigvalues,eigvectors,H,nmax,n)
print *, irp_here, ': DSYEV: the ',-info,'-th argument had an illegal value'
stop 2
else if( info > 0 ) then
write(*,*)'DSYEV Failed'
write(*,*)'DSYEV Failed : ', info
do i=1,n
do j=1,n
print *, H(i,j)
enddo
enddo
stop 1
end if

12
src/Utils/map_module.f90
View File

@ -622,7 +622,7 @@ subroutine search_key_big_interval(key,X,sze,idx,ibegin_in,iend_in)
istep = ishft(iend-ibegin,-1)
idx = ibegin + istep
do while (istep > 16)
do while (istep > 64)
idx = ibegin + istep
! TODO : Cache misses
if (cache_key < X(idx)) then
@ -660,8 +660,8 @@ subroutine search_key_big_interval(key,X,sze,idx,ibegin_in,iend_in)
endif
enddo
idx = ibegin
if (min(iend_in,sze) > ibegin+16) then
iend = ibegin+16
if (min(iend_in,sze) > ibegin+64) then
iend = ibegin+64
do while (cache_key > X(idx))
idx = idx+1
end do
@ -730,7 +730,7 @@ subroutine search_key_value_big_interval(key,value,X,Y,sze,idx,ibegin_in,iend_in
istep = ishft(iend-ibegin,-1)
idx = ibegin + istep
do while (istep > 16)
do while (istep > 64)
idx = ibegin + istep
if (cache_key < X(idx)) then
iend = idx
@ -771,8 +771,8 @@ subroutine search_key_value_big_interval(key,value,X,Y,sze,idx,ibegin_in,iend_in
enddo
idx = ibegin
value = Y(idx)
if (min(iend_in,sze) > ibegin+16) then
iend = ibegin+16
if (min(iend_in,sze) > ibegin+64) then
iend = ibegin+64
do while (cache_key > X(idx))
idx = idx+1
value = Y(idx)

15
tests/bats/cassd.bats
View File

@ -5,13 +5,22 @@ source $QP_ROOT/tests/bats/common.bats.sh
@test "CAS_SD H2O cc-pVDZ" {
test_exe cassd_zmq || skip
INPUT=h2o.ezfio
rm -rf work/h2o.ezfio/determinants/
qp_edit -c $INPUT
ezfio set_file $INPUT
ezfio set perturbation do_pt2_end False
ezfio set determinants n_det_max 2000
ezfio set perturbation do_pt2_end 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 $INPUT
energy="$(ezfio get cas_sd_zmq energy_pt2)"
eq $energy -76.23109 2.E-5
ezfio set determinants n_det_max 2048
ezfio set determinants read_wf True
ezfio set perturbation do_pt2_end True
qp_run cassd_zmq $INPUT
ezfio set determinants read_wf False
energy="$(ezfio get cas_sd_zmq energy)"
eq $energy -76.2221842108163 1.E-5
eq $energy -76.2300888408526 2.E-5
}

16
tests/bats/mrcepa0.bats
View File

@ -15,8 +15,8 @@ source $QP_ROOT/tests/bats/common.bats.sh
ezfio set mrcepa0 lambda_type 1
ezfio set mrcepa0 n_it_max_dressed_ci 3
qp_run $EXE $INPUT
energy="$(ezfio get mrcepa0 energy)"
eq $energy -76.22903276183061 1.e-4
energy="$(ezfio get mrcepa0 energy_pt2)"
eq $energy -76.238562120457431 1.e-4
}
@test "MRCC H2O cc-pVDZ" {
@ -32,8 +32,8 @@ source $QP_ROOT/tests/bats/common.bats.sh
ezfio set mrcepa0 lambda_type 0
ezfio set mrcepa0 n_it_max_dressed_ci 3
qp_run $EXE $INPUT
energy="$(ezfio get mrcepa0 energy)"
eq $energy -76.22899302846875 1.e-4
energy="$(ezfio get mrcepa0 energy_pt2)"
eq $energy -76.238527498388962 1.e-4
}
@test "MRSC2 H2O cc-pVDZ" {
@ -48,8 +48,8 @@ source $QP_ROOT/tests/bats/common.bats.sh
ezfio set mrcepa0 lambda_type 0
ezfio set mrcepa0 n_it_max_dressed_ci 3
qp_run $EXE $INPUT
energy="$(ezfio get mrcepa0 energy)"
eq $energy -76.22647345292708 1.e-4
energy="$(ezfio get mrcepa0 energy_pt2)"
eq $energy -76.235833732594187 1.e-4
}
@test "MRCEPA0 H2O cc-pVDZ" {
@ -64,7 +64,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
ezfio set mrcepa0 lambda_type 0
ezfio set mrcepa0 n_it_max_dressed_ci 3
qp_run $EXE $INPUT
energy="$(ezfio get mrcepa0 energy)"
eq $energy -76.23199784430074 1.e-4
energy="$(ezfio get mrcepa0 energy_pt2)"
eq $energy -76.2418799284763 1.e-4
}

2
tests/run_tests.sh
View File

@ -14,7 +14,7 @@ mrcepa0.bats
export QP_PREFIX="timeout -s 9 300"
export QP_TASK_DEBUG=1
#export QP_TASK_DEBUG=1
rm -rf work output