mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 12:56:14 +01:00
Merge branch 'master' into develop
This commit is contained in:
commit
3ac00cc410
@ -25,7 +25,7 @@ python:
|
|||||||
- "2.6"
|
- "2.6"
|
||||||
|
|
||||||
script:
|
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 ; 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 ; ninja
|
||||||
- source ./quantum_package.rc ; cd ocaml ; make ; cd -
|
- source ./quantum_package.rc ; cd ocaml ; make ; cd -
|
||||||
|
|||||||
62
config/travis.cfg
Normal file
62
config/travis.cfg
Normal file
@ -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
10
plugins/CAS_SD_ZMQ/EZFIO.cfg
Normal file
@ -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
2
plugins/CAS_SD_ZMQ/NEEDED_CHILDREN_MODULES
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
Generators_CAS Perturbation Selectors_CASSD ZMQ
|
||||||
|
|
||||||
@ -99,9 +99,9 @@ program fci_zmq
|
|||||||
print *, 'N_states = ', N_states
|
print *, 'N_states = ', N_states
|
||||||
do k=1,N_states
|
do k=1,N_states
|
||||||
print *, 'State', k
|
print *, 'State', k
|
||||||
print *, 'PT2 = ', pt2
|
print *, 'PT2 = ', pt2(k)
|
||||||
print *, 'E = ', E_CI_before
|
print *, 'E = ', E_CI_before(k)
|
||||||
print *, 'E+PT2 = ', E_CI_before+pt2
|
print *, 'E+PT2 = ', E_CI_before(k)+pt2(k)
|
||||||
print *, '-----'
|
print *, '-----'
|
||||||
enddo
|
enddo
|
||||||
call ezfio_set_cas_sd_zmq_energy_pt2(E_CI_before+pt2)
|
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 = int(5000000.d0 / dble(N_int * N_states * elec_num * elec_num * mo_tot_num * mo_tot_num ))
|
||||||
step = max(1,step)
|
step = max(1,step)
|
||||||
do i= N_det_generators, 1, -step
|
do i= 1, N_det_generators,step
|
||||||
i_generator_start = max(i-step+1,1)
|
i_generator_start = i
|
||||||
i_generator_max = i
|
i_generator_max = min(i+step-1,N_det_generators)
|
||||||
write(task,*) i_generator_start, i_generator_max, 1, N
|
write(task,*) i_generator_start, i_generator_max, 1, N
|
||||||
call add_task_to_taskserver(zmq_to_qp_run_socket,task)
|
call add_task_to_taskserver(zmq_to_qp_run_socket,task)
|
||||||
end do
|
end do
|
||||||
@ -164,7 +164,6 @@ subroutine ZMQ_selection(N_in, pt2)
|
|||||||
if (N_in > 0) then
|
if (N_in > 0) then
|
||||||
call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0) !!! PAS DE ROBIN
|
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 copy_H_apply_buffer_to_wf()
|
||||||
call remove_duplicates_in_psi_det
|
|
||||||
if (s2_eig) then
|
if (s2_eig) then
|
||||||
call make_s2_eigenfunction
|
call make_s2_eigenfunction
|
||||||
endif
|
endif
|
||||||
|
|||||||
@ -3,9 +3,9 @@ BEGIN_PROVIDER [ double precision, pt2_E0_denominator, (N_states) ]
|
|||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! E0 in the denominator of the PT2
|
! E0 in the denominator of the PT2
|
||||||
END_DOC
|
END_DOC
|
||||||
pt2_E0_denominator(:) = CI_electronic_energy(:)
|
pt2_E0_denominator(1:N_states) = CI_electronic_energy(1:N_states)
|
||||||
! pt2_E0_denominator(:) = HF_energy - nuclear_repulsion
|
! pt2_E0_denominator(1:N_states) = HF_energy - nuclear_repulsion
|
||||||
! pt2_E0_denominator(:) = barycentric_electronic_energy(:)
|
! 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')
|
call write_double(6,pt2_E0_denominator(1)+nuclear_repulsion, 'PT2 Energy denominator')
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|||||||
@ -4,7 +4,7 @@ subroutine run_selection_slave(thread,iproc,energy)
|
|||||||
use selection_types
|
use selection_types
|
||||||
implicit none
|
implicit none
|
||||||
|
|
||||||
double precision, intent(in) :: energy(N_states_diag)
|
double precision, intent(in) :: energy(N_states)
|
||||||
integer, intent(in) :: thread, iproc
|
integer, intent(in) :: thread, iproc
|
||||||
integer :: rc, i
|
integer :: rc, i
|
||||||
|
|
||||||
|
|||||||
@ -202,11 +202,6 @@ subroutine fill_buffer_single(i_generator, sp, h1, bannedOrb, fock_diag_tmp, E0,
|
|||||||
if(vect(1, p1) == 0d0) cycle
|
if(vect(1, p1) == 0d0) cycle
|
||||||
call apply_particle(mask, sp, p1, det, ok, N_int)
|
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)
|
Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int)
|
||||||
max_e_pert = 0d0
|
max_e_pert = 0d0
|
||||||
|
|
||||||
|
|||||||
93
plugins/CAS_SD_ZMQ/selection_cassd_slave.irp.f
Normal file
93
plugins/CAS_SD_ZMQ/selection_cassd_slave.irp.f
Normal file
@ -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
|
||||||
|
|
||||||
@ -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, intent(in) :: dim_in, sze, N_st, Nint
|
||||||
integer(bit_kind), intent(in) :: dets_in(Nint,2,sze)
|
integer(bit_kind), intent(in) :: dets_in(Nint,2,sze)
|
||||||
double precision, intent(inout) :: u_in(dim_in,N_st)
|
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
|
double precision, intent(in) :: convergence
|
||||||
|
|
||||||
integer :: i,j,k,l
|
integer :: i,j,k,l
|
||||||
|
|||||||
11
plugins/Full_CI_ZMQ/EZFIO.cfg
Normal file
11
plugins/Full_CI_ZMQ/EZFIO.cfg
Normal file
@ -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
|
||||||
|
|
||||||
|
|
||||||
@ -3,9 +3,9 @@ BEGIN_PROVIDER [ double precision, pt2_E0_denominator, (N_states) ]
|
|||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! E0 in the denominator of the PT2
|
! E0 in the denominator of the PT2
|
||||||
END_DOC
|
END_DOC
|
||||||
pt2_E0_denominator(:) = CI_electronic_energy(:)
|
pt2_E0_denominator(1:N_states) = CI_electronic_energy(1:N_states)
|
||||||
! pt2_E0_denominator(:) = HF_energy - nuclear_repulsion
|
! pt2_E0_denominator(1:N_states) = HF_energy - nuclear_repulsion
|
||||||
! pt2_E0_denominator(:) = barycentric_electronic_energy(:)
|
! 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')
|
call write_double(6,pt2_E0_denominator(1)+nuclear_repulsion, 'PT2 Energy denominator')
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|||||||
@ -5,11 +5,16 @@ program fci_zmq
|
|||||||
|
|
||||||
double precision, allocatable :: pt2(:)
|
double precision, allocatable :: pt2(:)
|
||||||
integer :: degree
|
integer :: degree
|
||||||
|
integer :: n_det_before, to_select
|
||||||
|
double precision :: threshold_davidson_in
|
||||||
|
|
||||||
allocate (pt2(N_states))
|
allocate (pt2(N_states))
|
||||||
|
|
||||||
pt2 = 1.d0
|
pt2 = 1.d0
|
||||||
diag_algorithm = "Lapack"
|
diag_algorithm = "Lapack"
|
||||||
|
threshold_davidson_in = threshold_davidson
|
||||||
|
SOFT_TOUCH threshold_davidson
|
||||||
|
threshold_davidson = 1.d-4
|
||||||
|
|
||||||
if (N_det > N_det_max) then
|
if (N_det > N_det_max) then
|
||||||
call diagonalize_CI
|
call diagonalize_CI
|
||||||
@ -33,18 +38,25 @@ program fci_zmq
|
|||||||
double precision :: E_CI_before(N_states)
|
double precision :: E_CI_before(N_states)
|
||||||
|
|
||||||
|
|
||||||
integer :: n_det_before
|
|
||||||
print*,'Beginning the selection ...'
|
print*,'Beginning the selection ...'
|
||||||
E_CI_before(1:N_states) = CI_energy(1:N_states)
|
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) )
|
do while ( (N_det < N_det_max) .and. (maxval(abs(pt2(1:N_states))) > pt2_max) )
|
||||||
n_det_before = N_det
|
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_coef
|
||||||
PROVIDE psi_det
|
PROVIDE psi_det
|
||||||
PROVIDE psi_det_sorted
|
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 diagonalize_CI
|
||||||
call save_wavefunction
|
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 = int(5000000.d0 / dble(N_int * N_states * elec_num * elec_num * mo_tot_num * mo_tot_num ))
|
||||||
step = max(1,step)
|
step = max(1,step)
|
||||||
do i= N_det_generators, 1, -step
|
do i= 1, N_det_generators,step
|
||||||
i_generator_start = max(i-step+1,1)
|
i_generator_start = i
|
||||||
i_generator_max = i
|
i_generator_max = min(i+step-1,N_det_generators)
|
||||||
write(task,*) i_generator_start, i_generator_max, 1, N
|
write(task,*) i_generator_start, i_generator_max, 1, N
|
||||||
call add_task_to_taskserver(zmq_to_qp_run_socket,task)
|
call add_task_to_taskserver(zmq_to_qp_run_socket,task)
|
||||||
end do
|
end do
|
||||||
|
|||||||
@ -4,7 +4,7 @@ subroutine run_selection_slave(thread,iproc,energy)
|
|||||||
use selection_types
|
use selection_types
|
||||||
implicit none
|
implicit none
|
||||||
|
|
||||||
double precision, intent(in) :: energy(N_states_diag)
|
double precision, intent(in) :: energy(N_states)
|
||||||
integer, intent(in) :: thread, iproc
|
integer, intent(in) :: thread, iproc
|
||||||
integer :: rc, i
|
integer :: rc, i
|
||||||
|
|
||||||
|
|||||||
@ -22,7 +22,7 @@ subroutine run_wf
|
|||||||
|
|
||||||
integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
|
integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
|
||||||
integer(ZMQ_PTR) :: 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)
|
character*(64) :: states(2)
|
||||||
integer :: rc, i
|
integer :: rc, i
|
||||||
|
|
||||||
@ -48,7 +48,7 @@ subroutine run_wf
|
|||||||
! ---------
|
! ---------
|
||||||
|
|
||||||
print *, 'Selection'
|
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)
|
||||||
|
|
||||||
!$OMP PARALLEL PRIVATE(i)
|
!$OMP PARALLEL PRIVATE(i)
|
||||||
i = omp_get_thread_num()
|
i = omp_get_thread_num()
|
||||||
@ -76,7 +76,7 @@ end
|
|||||||
|
|
||||||
subroutine update_energy(energy)
|
subroutine update_energy(energy)
|
||||||
implicit none
|
implicit none
|
||||||
double precision, intent(in) :: energy(N_states_diag)
|
double precision, intent(in) :: energy(N_states)
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Update energy when it is received from ZMQ
|
! Update energy when it is received from ZMQ
|
||||||
END_DOC
|
END_DOC
|
||||||
@ -88,7 +88,7 @@ subroutine update_energy(energy)
|
|||||||
enddo
|
enddo
|
||||||
call u_0_S2_u_0(CI_eigenvectors_s2,CI_eigenvectors,N_det,psi_det,N_int)
|
call u_0_S2_u_0(CI_eigenvectors_s2,CI_eigenvectors,N_det,psi_det,N_int)
|
||||||
if (.True.) then
|
if (.True.) then
|
||||||
do k=1,size(ci_electronic_energy)
|
do k=1,N_states
|
||||||
ci_electronic_energy(k) = energy(k)
|
ci_electronic_energy(k) = energy(k)
|
||||||
enddo
|
enddo
|
||||||
TOUCH ci_electronic_energy CI_eigenvectors_s2 CI_eigenvectors
|
TOUCH ci_electronic_energy CI_eigenvectors_s2 CI_eigenvectors
|
||||||
@ -99,7 +99,7 @@ end
|
|||||||
|
|
||||||
subroutine selection_slave_tcp(i,energy)
|
subroutine selection_slave_tcp(i,energy)
|
||||||
implicit none
|
implicit none
|
||||||
double precision, intent(in) :: energy(N_states_diag)
|
double precision, intent(in) :: energy(N_states)
|
||||||
integer, intent(in) :: i
|
integer, intent(in) :: i
|
||||||
|
|
||||||
call run_selection_slave(0,i,energy)
|
call run_selection_slave(0,i,energy)
|
||||||
|
|||||||
@ -22,7 +22,7 @@ subroutine run_wf
|
|||||||
|
|
||||||
integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
|
integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
|
||||||
integer(ZMQ_PTR) :: 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)
|
character*(64) :: states(1)
|
||||||
integer :: rc, i
|
integer :: rc, i
|
||||||
|
|
||||||
@ -47,7 +47,7 @@ subroutine run_wf
|
|||||||
! ---------
|
! ---------
|
||||||
|
|
||||||
print *, 'Selection'
|
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)
|
||||||
|
|
||||||
!$OMP PARALLEL PRIVATE(i)
|
!$OMP PARALLEL PRIVATE(i)
|
||||||
i = omp_get_thread_num()
|
i = omp_get_thread_num()
|
||||||
@ -62,7 +62,7 @@ end
|
|||||||
|
|
||||||
subroutine update_energy(energy)
|
subroutine update_energy(energy)
|
||||||
implicit none
|
implicit none
|
||||||
double precision, intent(in) :: energy(N_states_diag)
|
double precision, intent(in) :: energy(N_states)
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Update energy when it is received from ZMQ
|
! Update energy when it is received from ZMQ
|
||||||
END_DOC
|
END_DOC
|
||||||
@ -74,7 +74,7 @@ subroutine update_energy(energy)
|
|||||||
enddo
|
enddo
|
||||||
call u_0_S2_u_0(CI_eigenvectors_s2,CI_eigenvectors,N_det,psi_det,N_int)
|
call u_0_S2_u_0(CI_eigenvectors_s2,CI_eigenvectors,N_det,psi_det,N_int)
|
||||||
if (.True.) then
|
if (.True.) then
|
||||||
do k=1,size(ci_electronic_energy)
|
do k=1,N_states
|
||||||
ci_electronic_energy(k) = energy(k)
|
ci_electronic_energy(k) = energy(k)
|
||||||
enddo
|
enddo
|
||||||
TOUCH ci_electronic_energy CI_eigenvectors_s2 CI_eigenvectors
|
TOUCH ci_electronic_energy CI_eigenvectors_s2 CI_eigenvectors
|
||||||
@ -85,7 +85,7 @@ end
|
|||||||
|
|
||||||
subroutine selection_slave_tcp(i,energy)
|
subroutine selection_slave_tcp(i,energy)
|
||||||
implicit none
|
implicit none
|
||||||
double precision, intent(in) :: energy(N_states_diag)
|
double precision, intent(in) :: energy(N_states)
|
||||||
integer, intent(in) :: i
|
integer, intent(in) :: i
|
||||||
|
|
||||||
call run_selection_slave(0,i,energy)
|
call run_selection_slave(0,i,energy)
|
||||||
|
|||||||
@ -1,4 +1,10 @@
|
|||||||
program mp2
|
program mp2
|
||||||
|
no_vvvv_integrals = .True.
|
||||||
|
SOFT_TOUCH no_vvvv_integrals
|
||||||
|
call run
|
||||||
|
end
|
||||||
|
|
||||||
|
subroutine run
|
||||||
implicit none
|
implicit none
|
||||||
double precision, allocatable :: pt2(:), norm_pert(:)
|
double precision, allocatable :: pt2(:), norm_pert(:)
|
||||||
double precision :: H_pert_diag, E_old
|
double precision :: H_pert_diag, E_old
|
||||||
|
|||||||
@ -1,4 +1,10 @@
|
|||||||
program mp2_wf
|
program mp2_wf
|
||||||
|
no_vvvv_integrals = .True.
|
||||||
|
SOFT_TOUCH no_vvvv_integrals
|
||||||
|
call run
|
||||||
|
end
|
||||||
|
|
||||||
|
subroutine run
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Save the MP2 wave function
|
! Save the MP2 wave function
|
||||||
|
|||||||
@ -89,7 +89,7 @@ END_PROVIDER
|
|||||||
!$OMP shared(is_active_exc, active_hh_idx, active_pp_idx, n_exc_active)&
|
!$OMP shared(is_active_exc, active_hh_idx, active_pp_idx, n_exc_active)&
|
||||||
!$OMP private(lref, pp, II, ok, myMask, myDet, ind, phase, wk, ppp, hh, s)
|
!$OMP private(lref, pp, II, ok, myMask, myDet, ind, phase, wk, ppp, hh, s)
|
||||||
allocate(lref(N_det_non_ref))
|
allocate(lref(N_det_non_ref))
|
||||||
!$OMP DO schedule(static,10)
|
!$OMP DO schedule(dynamic)
|
||||||
do ppp=1,n_exc_active
|
do ppp=1,n_exc_active
|
||||||
active_excitation_to_determinants_val(:,:,ppp) = 0d0
|
active_excitation_to_determinants_val(:,:,ppp) = 0d0
|
||||||
active_excitation_to_determinants_idx(:,ppp) = 0
|
active_excitation_to_determinants_idx(:,ppp) = 0
|
||||||
@ -191,6 +191,15 @@ END_PROVIDER
|
|||||||
end if
|
end if
|
||||||
end do
|
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
|
end do
|
||||||
|
|
||||||
if(wk /= 0) then
|
if(wk /= 0) then
|
||||||
|
|||||||
@ -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 :: k_pairs, kl
|
||||||
|
|
||||||
integer :: iter2
|
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 :: y(:,:), h(:,:), lambda(:), s2(:)
|
||||||
double precision, allocatable :: c(:), s_(:,:), s_tmp(:,:)
|
double precision, allocatable :: c(:), s_(:,:), s_tmp(:,:)
|
||||||
double precision :: diag_h_mat_elem
|
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'
|
include 'constants.include.F'
|
||||||
|
|
||||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, S, y, h, lambda
|
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, S, y, h, lambda
|
||||||
if (N_st_diag > sze) then
|
if (N_st_diag*3 > sze) then
|
||||||
stop 'error in Davidson : N_st_diag > sze'
|
print *, 'error in Davidson :'
|
||||||
|
print *, 'Increase n_det_max_jacobi to ', N_st_diag*3
|
||||||
|
stop -1
|
||||||
endif
|
endif
|
||||||
|
|
||||||
PROVIDE nuclear_repulsion
|
PROVIDE nuclear_repulsion
|
||||||
@ -678,14 +680,6 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
|
|||||||
integer, external :: align_double
|
integer, external :: align_double
|
||||||
sze_8 = align_double(sze)
|
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)
|
itermax = min(davidson_sze_max, sze/N_st_diag)
|
||||||
allocate( &
|
allocate( &
|
||||||
W(sze_8,N_st_diag*itermax), &
|
W(sze_8,N_st_diag*itermax), &
|
||||||
@ -698,6 +692,7 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
|
|||||||
residual_norm(N_st_diag), &
|
residual_norm(N_st_diag), &
|
||||||
c(N_st_diag*itermax), &
|
c(N_st_diag*itermax), &
|
||||||
s2(N_st_diag*itermax), &
|
s2(N_st_diag*itermax), &
|
||||||
|
overlap(N_st_diag*itermax,N_st_diag*itermax), &
|
||||||
lambda(N_st_diag*itermax))
|
lambda(N_st_diag*itermax))
|
||||||
|
|
||||||
h = 0.d0
|
h = 0.d0
|
||||||
@ -721,17 +716,8 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
|
|||||||
converged = .False.
|
converged = .False.
|
||||||
|
|
||||||
double precision :: r1, r2
|
double precision :: r1, r2
|
||||||
do k=N_st+1,N_st_diag-2,2
|
do k=N_st+1,N_st_diag
|
||||||
do i=1,sze
|
u_in(k,k) = 10.d0
|
||||||
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
|
do i=1,sze
|
||||||
call random_number(r1)
|
call random_number(r1)
|
||||||
call random_number(r2)
|
call random_number(r2)
|
||||||
@ -740,6 +726,9 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
|
|||||||
u_in(i,k) = r1*dcos(r2)
|
u_in(i,k) = r1*dcos(r2)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
do k=1,N_st_diag
|
||||||
|
call normalize(u_in(1,k),sze)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
|
||||||
do while (.not.converged)
|
do while (.not.converged)
|
||||||
@ -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), &
|
1.d0, U, size(U,1), S, size(S,1), &
|
||||||
0.d0, 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
|
! Diagonalize h
|
||||||
! -------------
|
! -------------
|
||||||
call lapack_diag(lambda,y,h,size(h,1),shift2)
|
call lapack_diag(lambda,y,h,size(h,1),shift2)
|
||||||
@ -800,6 +828,10 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
|
|||||||
do k=1,shift2
|
do k=1,shift2
|
||||||
state_ok(k) = (dabs(s2(k)-expected_s2) < 0.6d0)
|
state_ok(k) = (dabs(s2(k)-expected_s2) < 0.6d0)
|
||||||
enddo
|
enddo
|
||||||
|
else
|
||||||
|
state_ok(k) = .True.
|
||||||
|
endif
|
||||||
|
|
||||||
do k=1,shift2
|
do k=1,shift2
|
||||||
if (.not. state_ok(k)) then
|
if (.not. state_ok(k)) then
|
||||||
do l=k+1,shift2
|
do l=k+1,shift2
|
||||||
@ -814,6 +846,51 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
|
|||||||
enddo
|
enddo
|
||||||
endif
|
endif
|
||||||
enddo
|
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,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
|
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 k=1,N_st_diag
|
||||||
|
if (state_ok(k)) then
|
||||||
do i=1,sze
|
do i=1,sze
|
||||||
U(i,shift2+k) = (lambda(k) * U(i,shift2+k) - W(i,shift2+k) ) &
|
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 &
|
* (1.d0 + s2(k) * U(i,shift2+k) - S(i,shift2+k) - S_z2_Sz &
|
||||||
)/max(H_jj(i) - lambda (k),1.d-2)
|
)/max(H_jj(i) - lambda (k),1.d-2)
|
||||||
enddo
|
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
|
if (k <= N_st) then
|
||||||
residual_norm(k) = u_dot_u(U(1,shift2+k),sze)
|
residual_norm(k) = u_dot_u(U(1,shift2+k),sze)
|
||||||
to_print(1,k) = lambda(k) + nuclear_repulsion
|
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
|
enddo
|
||||||
|
|
||||||
if (.not.converged) then
|
|
||||||
iter = itermax-1
|
|
||||||
endif
|
|
||||||
|
|
||||||
! Re-contract to u_in
|
! Re-contract to u_in
|
||||||
! -----------
|
! -----------
|
||||||
|
|
||||||
do k=1,N_st_diag
|
call dgemm('N','N', sze, N_st_diag, shift2, &
|
||||||
energies(k) = lambda(k)
|
1.d0, U, size(U,1), y, size(y,1), 0.d0, u_in, size(u_in,1))
|
||||||
|
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
call dgemm('N','N', sze, N_st_diag, N_st_diag*iter, 1.d0, &
|
do k=1,N_st_diag
|
||||||
U, size(U,1), y, size(y,1), 0.d0, u_in, size(u_in,1))
|
energies(k) = lambda(k)
|
||||||
|
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
write_buffer = '===== '
|
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 ( &
|
deallocate ( &
|
||||||
W, residual_norm, &
|
W, residual_norm, &
|
||||||
U, &
|
U, overlap, &
|
||||||
c, S, &
|
c, S, &
|
||||||
h, &
|
h, &
|
||||||
y, s_, s_tmp, &
|
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) &
|
!$OMP PARALLEL DEFAULT(NONE) &
|
||||||
!$OMP PRIVATE(i,hij,s2,j,k,jj,vt,st,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i,istate)&
|
!$OMP PRIVATE(i,hij,s2,j,k,jj,vt,st,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i,istate)&
|
||||||
!$OMP SHARED(n,keys_tmp,ut,Nint,v_0,s_0,sorted,shortcut,sort_idx,version,N_st,N_st_8, &
|
!$OMP SHARED(n,keys_tmp,ut,Nint,v_0,s_0,sorted,shortcut,sort_idx,version,N_st,N_st_8, &
|
||||||
!$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))
|
allocate(vt(N_st_8,n),st(N_st_8,n))
|
||||||
Vt = 0.d0
|
Vt = 0.d0
|
||||||
St = 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
|
do istate=1,N_st
|
||||||
vt (istate,i) = vt (istate,i) + delta_ij(istate_in,jj,ii)*ut(istate,j)
|
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)
|
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
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
|||||||
@ -1,4 +0,0 @@
|
|||||||
program pouet
|
|
||||||
|
|
||||||
|
|
||||||
end
|
|
||||||
@ -77,18 +77,18 @@ BEGIN_PROVIDER [ double precision, hij_mrcc, (N_det_non_ref,N_det_ref) ]
|
|||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, delta_ij, (N_states,N_det_non_ref,N_det_ref) ]
|
! 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_ii, (N_states,N_det_ref) ]
|
||||||
implicit none
|
! implicit none
|
||||||
BEGIN_DOC
|
! BEGIN_DOC
|
||||||
! Dressing matrix in N_det basis
|
! ! Dressing matrix in N_det basis
|
||||||
END_DOC
|
! END_DOC
|
||||||
integer :: i,j,m
|
! integer :: i,j,m
|
||||||
delta_ij = 0.d0
|
! delta_ij = 0.d0
|
||||||
delta_ii = 0.d0
|
! delta_ii = 0.d0
|
||||||
call H_apply_mrcc(delta_ij,delta_ii,N_states,N_det_non_ref,N_det_ref)
|
! call H_apply_mrcc(delta_ij,delta_ii,N_states,N_det_non_ref,N_det_ref)
|
||||||
|
!
|
||||||
END_PROVIDER
|
!END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det,N_states) ]
|
BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det,N_states) ]
|
||||||
@ -139,7 +139,6 @@ END_PROVIDER
|
|||||||
|
|
||||||
integer :: mrcc_state
|
integer :: mrcc_state
|
||||||
|
|
||||||
mrcc_state = N_states
|
|
||||||
do j=1,min(N_states,N_det)
|
do j=1,min(N_states,N_det)
|
||||||
do i=1,N_det
|
do i=1,N_det
|
||||||
CI_eigenvectors_dressed(i,j) = psi_coef(i,j)
|
CI_eigenvectors_dressed(i,j) = psi_coef(i,j)
|
||||||
@ -148,16 +147,33 @@ END_PROVIDER
|
|||||||
|
|
||||||
if (diag_algorithm == "Davidson") then
|
if (diag_algorithm == "Davidson") then
|
||||||
|
|
||||||
! call davidson_diag_mrcc(psi_det,CI_eigenvectors_dressed,CI_electronic_energy_dressed,&
|
allocate (eigenvectors(size(CI_eigenvectors_dressed,1),size(CI_eigenvectors_dressed,2)), &
|
||||||
! size(CI_eigenvectors_dressed,1),N_det,N_states,N_states_diag,N_int,output_determinants,mrcc_state)
|
eigenvalues(size(CI_electronic_energy_dressed,1)))
|
||||||
|
do j=1,min(N_states,N_det)
|
||||||
call davidson_diag_mrcc_HS2(psi_det,CI_eigenvectors_dressed,&
|
do i=1,N_det
|
||||||
size(CI_eigenvectors_dressed,1), &
|
eigenvectors(i,j) = psi_coef(i,j)
|
||||||
CI_electronic_energy_dressed,N_det,N_states,N_states_diag,N_int, &
|
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)
|
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,&
|
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))
|
N_states_diag,size(CI_eigenvectors_dressed,1))
|
||||||
|
deallocate (eigenvectors,eigenvalues)
|
||||||
|
|
||||||
|
|
||||||
else if (diag_algorithm == "Lapack") then
|
else if (diag_algorithm == "Lapack") then
|
||||||
@ -628,12 +644,12 @@ END_PROVIDER
|
|||||||
double precision :: phase
|
double precision :: phase
|
||||||
|
|
||||||
|
|
||||||
double precision, allocatable :: rho_mrcc_init(:,:)
|
double precision, allocatable :: rho_mrcc_init(:)
|
||||||
integer :: a_coll, at_roww
|
integer :: a_coll, at_roww
|
||||||
|
|
||||||
print *, "TI", hh_nex, N_det_non_ref
|
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_new(hh_nex))
|
||||||
allocate(x(hh_nex), AtB(hh_nex))
|
allocate(x(hh_nex), AtB(hh_nex))
|
||||||
x = 0d0
|
x = 0d0
|
||||||
@ -644,9 +660,8 @@ END_PROVIDER
|
|||||||
AtB(:) = 0.d0
|
AtB(:) = 0.d0
|
||||||
!$OMP PARALLEL default(none) shared(k, psi_non_ref_coef, active_excitation_to_determinants_idx,&
|
!$OMP PARALLEL default(none) shared(k, psi_non_ref_coef, active_excitation_to_determinants_idx,&
|
||||||
!$OMP active_excitation_to_determinants_val, x, N_det_ref, hh_nex, N_det_non_ref) &
|
!$OMP active_excitation_to_determinants_val, x, N_det_ref, hh_nex, N_det_non_ref) &
|
||||||
!$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)
|
!$OMP shared(N_states,mrcc_col_shortcut, mrcc_N_col, AtB, mrcc_AtA_val, mrcc_AtA_ind, s, n_exc_active, active_pp_idx)
|
||||||
allocate(A_val_mwen(N_states,hh_nex), A_ind_mwen(hh_nex), t(N_states))
|
|
||||||
|
|
||||||
!$OMP DO schedule(dynamic, 100)
|
!$OMP DO schedule(dynamic, 100)
|
||||||
do at_roww = 1, n_exc_active ! hh_nex
|
do at_roww = 1, n_exc_active ! hh_nex
|
||||||
@ -655,11 +670,11 @@ END_PROVIDER
|
|||||||
AtB(at_row) = AtB(at_row) + psi_non_ref_coef(active_excitation_to_determinants_idx(i, at_roww), s) * active_excitation_to_determinants_val(s,i, at_roww)
|
AtB(at_row) = AtB(at_row) + psi_non_ref_coef(active_excitation_to_determinants_idx(i, at_roww), s) * active_excitation_to_determinants_val(s,i, at_roww)
|
||||||
end do
|
end do
|
||||||
end do
|
end do
|
||||||
!$OMP END DO NOWAIT
|
!$OMP END DO
|
||||||
deallocate (A_ind_mwen, A_val_mwen)
|
|
||||||
!$OMP END PARALLEL
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
x = 0d0
|
X(:) = 0d0
|
||||||
|
|
||||||
|
|
||||||
do a_coll = 1, n_exc_active
|
do a_coll = 1, n_exc_active
|
||||||
@ -669,14 +684,12 @@ END_PROVIDER
|
|||||||
|
|
||||||
rho_mrcc_init = 0d0
|
rho_mrcc_init = 0d0
|
||||||
|
|
||||||
!$OMP PARALLEL default(shared) &
|
|
||||||
!$OMP private(lref, hh, pp, II, myMask, myDet, ok, ind, phase)
|
|
||||||
allocate(lref(N_det_ref))
|
allocate(lref(N_det_ref))
|
||||||
!$OMP DO schedule(static, 1)
|
|
||||||
do hh = 1, hh_shortcut(0)
|
do hh = 1, hh_shortcut(0)
|
||||||
do pp = hh_shortcut(hh), hh_shortcut(hh+1)-1
|
do pp = hh_shortcut(hh), hh_shortcut(hh+1)-1
|
||||||
if(is_active_exc(pp)) cycle
|
if(is_active_exc(pp)) cycle
|
||||||
lref = 0
|
lref = 0
|
||||||
|
AtB(pp) = 0.d0
|
||||||
do II=1,N_det_ref
|
do II=1,N_det_ref
|
||||||
call apply_hole_local(psi_ref(1,1,II), hh_exists(1, hh), myMask, ok, N_int)
|
call apply_hole_local(psi_ref(1,1,II), hh_exists(1, hh), myMask, ok, N_int)
|
||||||
if(.not. ok) cycle
|
if(.not. ok) cycle
|
||||||
@ -686,24 +699,21 @@ END_PROVIDER
|
|||||||
if(ind == -1) cycle
|
if(ind == -1) cycle
|
||||||
ind = psi_non_ref_sorted_idx(ind)
|
ind = psi_non_ref_sorted_idx(ind)
|
||||||
call get_phase(myDet(1,1), psi_ref(1,1,II), phase, N_int)
|
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
|
AtB(pp) += psi_non_ref_coef(ind, s) * psi_ref_coef(II, s) * phase
|
||||||
lref(II) = ind
|
lref(II) = ind
|
||||||
if(phase < 0d0) lref(II) = -ind
|
if(phase < 0.d0) lref(II) = -ind
|
||||||
end do
|
end do
|
||||||
X(pp) = AtB(pp) / X(pp)
|
X(pp) = AtB(pp)
|
||||||
do II=1,N_det_ref
|
do II=1,N_det_ref
|
||||||
if(lref(II) > 0) then
|
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
|
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 if
|
||||||
end do
|
end do
|
||||||
end do
|
end do
|
||||||
end do
|
end do
|
||||||
!$OMP END DO
|
|
||||||
deallocate(lref)
|
deallocate(lref)
|
||||||
!$OMP END PARALLEL
|
|
||||||
|
|
||||||
x_new = x
|
x_new = x
|
||||||
|
|
||||||
@ -711,14 +721,14 @@ END_PROVIDER
|
|||||||
factor = 1.d0
|
factor = 1.d0
|
||||||
resold = huge(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 PARALLEL default(shared) private(cx, i, a_col, a_coll)
|
||||||
|
|
||||||
!$OMP DO
|
!$OMP DO
|
||||||
do i=1,N_det_non_ref
|
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
|
enddo
|
||||||
!$OMP END DO
|
!$OMP END DO NOWAIT
|
||||||
|
|
||||||
!$OMP DO
|
!$OMP DO
|
||||||
do a_coll = 1, n_exc_active
|
do a_coll = 1, n_exc_active
|
||||||
@ -746,15 +756,15 @@ END_PROVIDER
|
|||||||
X(a_col) = X_new(a_col)
|
X(a_col) = X_new(a_col)
|
||||||
end do
|
end do
|
||||||
if (res > resold) then
|
if (res > resold) then
|
||||||
factor = -factor * 0.5d0
|
factor = factor * 0.5d0
|
||||||
endif
|
endif
|
||||||
resold = res
|
resold = res
|
||||||
|
|
||||||
if(mod(k, 100) == 0) then
|
if(iand(k, 4095) == 0) then
|
||||||
print *, "res ", k, res
|
print *, "res ", k, res
|
||||||
end if
|
end if
|
||||||
|
|
||||||
if(res < 1d-9) exit
|
if(res < 1d-12) exit
|
||||||
end do
|
end do
|
||||||
|
|
||||||
norm = 0.d0
|
norm = 0.d0
|
||||||
@ -917,6 +927,9 @@ END_PROVIDER
|
|||||||
|
|
||||||
norm = norm*f
|
norm = norm*f
|
||||||
print *, 'norm of |T Psi_0> = ', dsqrt(norm)
|
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
|
do i=1,N_det_ref
|
||||||
norm = norm + psi_ref_coef(i,s)*psi_ref_coef(i,s)
|
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
|
! rho_mrcc now contains the product of the scaling factors and the
|
||||||
! normalization constant
|
! normalization constant
|
||||||
|
|
||||||
dIj_unique(:size(X), s) = X(:)
|
dIj_unique(1:size(X), s) = X(1:size(X))
|
||||||
end do
|
end do
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
@ -940,17 +953,14 @@ BEGIN_PROVIDER [ double precision, dij, (N_det_ref, N_det_non_ref, N_states) ]
|
|||||||
integer :: s,i,j
|
integer :: s,i,j
|
||||||
double precision, external :: get_dij_index
|
double precision, external :: get_dij_index
|
||||||
print *, "computing amplitudes..."
|
print *, "computing amplitudes..."
|
||||||
!$OMP PARALLEL DEFAULT(shared) PRIVATE(s,i,j)
|
|
||||||
do s=1, N_states
|
do s=1, N_states
|
||||||
!$OMP DO
|
|
||||||
do i=1, N_det_non_ref
|
do i=1, N_det_non_ref
|
||||||
do j=1, N_det_ref
|
do j=1, N_det_ref
|
||||||
|
!DIR$ FORCEINLINE
|
||||||
dij(j, i, s) = get_dij_index(j, i, s, N_int)
|
dij(j, i, s) = get_dij_index(j, i, s, N_int)
|
||||||
end do
|
end do
|
||||||
end do
|
end do
|
||||||
!$OMP END DO
|
|
||||||
end do
|
end do
|
||||||
!$OMP END PARALLEL
|
|
||||||
print *, "done computing amplitudes"
|
print *, "done computing amplitudes"
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|||||||
@ -97,6 +97,10 @@ END_PROVIDER
|
|||||||
endif
|
endif
|
||||||
enddo
|
enddo
|
||||||
N_det_non_ref = i_non_ref
|
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
|
END_PROVIDER
|
||||||
|
|
||||||
BEGIN_PROVIDER [ integer(bit_kind), psi_non_ref_restart, (N_int,2,psi_det_size) ]
|
BEGIN_PROVIDER [ integer(bit_kind), psi_non_ref_restart, (N_int,2,psi_det_size) ]
|
||||||
|
|||||||
1
plugins/Selectors_CASSD/NEEDED_CHILDREN_MODULES
Normal file
1
plugins/Selectors_CASSD/NEEDED_CHILDREN_MODULES
Normal file
@ -0,0 +1 @@
|
|||||||
|
|
||||||
12
plugins/Selectors_CASSD/README.rst
Normal file
12
plugins/Selectors_CASSD/README.rst
Normal 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
95
plugins/Selectors_CASSD/selectors.irp.f
Normal 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
122
plugins/Selectors_CASSD/zmq.irp.f
Normal 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
|
||||||
|
|
||||||
|
|
||||||
@ -14,7 +14,7 @@ program loc_int
|
|||||||
exchange_int = 0.d0
|
exchange_int = 0.d0
|
||||||
iorder = 0
|
iorder = 0
|
||||||
print*,''
|
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
|
do j = i+1, n_core_inact_orb
|
||||||
jorb = list_core_inact(j)
|
jorb = list_core_inact(j)
|
||||||
iorder(jorb) = jorb
|
iorder(jorb) = jorb
|
||||||
@ -46,7 +46,7 @@ program loc_int
|
|||||||
exchange_int = 0.d0
|
exchange_int = 0.d0
|
||||||
iorder = 0
|
iorder = 0
|
||||||
print*,''
|
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
|
do j = i+1, n_act_orb
|
||||||
jorb = list_act(j)
|
jorb = list_act(j)
|
||||||
iorder(jorb) = jorb
|
iorder(jorb) = jorb
|
||||||
@ -78,7 +78,7 @@ program loc_int
|
|||||||
exchange_int = 0.d0
|
exchange_int = 0.d0
|
||||||
iorder = 0
|
iorder = 0
|
||||||
print*,''
|
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
|
do j = i+1, n_virt_orb
|
||||||
jorb = list_virt(j)
|
jorb = list_virt(j)
|
||||||
iorder(jorb) = jorb
|
iorder(jorb) = jorb
|
||||||
|
|||||||
@ -15,7 +15,7 @@ program loc_int
|
|||||||
exchange_int = 0.d0
|
exchange_int = 0.d0
|
||||||
iorder = 0
|
iorder = 0
|
||||||
print*,''
|
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
|
do j = i+1, n_act_orb
|
||||||
jorb = list_act(j)
|
jorb = list_act(j)
|
||||||
iorder(jorb) = jorb
|
iorder(jorb) = jorb
|
||||||
|
|||||||
@ -14,7 +14,7 @@ program loc_int
|
|||||||
exchange_int = 0.d0
|
exchange_int = 0.d0
|
||||||
iorder = 0
|
iorder = 0
|
||||||
print*,''
|
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
|
do j = i+1, n_core_inact_orb
|
||||||
jorb = list_core_inact(j)
|
jorb = list_core_inact(j)
|
||||||
iorder(jorb) = jorb
|
iorder(jorb) = jorb
|
||||||
|
|||||||
@ -15,7 +15,7 @@ program loc_int
|
|||||||
exchange_int = 0.d0
|
exchange_int = 0.d0
|
||||||
iorder = 0
|
iorder = 0
|
||||||
print*,''
|
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
|
do j = i+1, n_virt_orb
|
||||||
jorb = list_virt(j)
|
jorb = list_virt(j)
|
||||||
iorder(jorb) = jorb
|
iorder(jorb) = jorb
|
||||||
|
|||||||
@ -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_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_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
|
use bitmasks
|
||||||
implicit none
|
implicit none
|
||||||
integer :: gen, h, p, n, t, i, h1, h2, p1, p2, s1, s2, iproc
|
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_ij_mrcc = 0d0
|
||||||
delta_ii_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
|
provide hh_shortcut psi_det_size! lambda_mrcc
|
||||||
!$OMP PARALLEL DO default(none) schedule(dynamic) &
|
!$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(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) &
|
||||||
!$OMP private(h, n, mask, omask, buf, ok, iproc)
|
!$OMP private(h, n, mask, omask, buf, ok, iproc)
|
||||||
do gen= 1, N_det_generators
|
do gen= 1, N_det_generators
|
||||||
allocate(buf(N_int, 2, N_det_non_ref))
|
allocate(buf(N_int, 2, N_det_non_ref))
|
||||||
@ -37,7 +41,9 @@ use bitmasks
|
|||||||
end do
|
end do
|
||||||
n = n - 1
|
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
|
end do
|
||||||
deallocate(buf)
|
deallocate(buf)
|
||||||
@ -52,13 +58,15 @@ END_PROVIDER
|
|||||||
! end subroutine
|
! 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
|
use bitmasks
|
||||||
implicit none
|
implicit none
|
||||||
|
|
||||||
integer, intent(in) :: i_generator,n_selected, Nint
|
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_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_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(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
|
||||||
integer :: i,j,k,l,m
|
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(bit_kind),allocatable :: tq(:,:,:)
|
||||||
integer :: N_tq, c_ref ,degree
|
integer :: N_tq, c_ref ,degree
|
||||||
|
|
||||||
double precision :: hIk, hla, hIl, dIk(N_states), dka(N_states), dIa(N_states)
|
double precision :: hIk, hla, hIl, sla, dIk(N_states), dka(N_states), dIa(N_states)
|
||||||
double precision, allocatable :: dIa_hla(:,:)
|
double precision, allocatable :: dIa_hla(:,:), dIa_sla(:,:)
|
||||||
double precision :: haj, phase, phase2
|
double precision :: haj, phase, phase2
|
||||||
double precision :: f(N_states), ci_inv(N_states)
|
double precision :: f(N_states), ci_inv(N_states)
|
||||||
integer :: exc(0:2,2,2)
|
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(bit_kind),intent(in) :: key_mask(Nint, 2)
|
||||||
integer,allocatable :: idx_miniList(:)
|
integer,allocatable :: idx_miniList(:)
|
||||||
integer :: N_miniList, ni, leng
|
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(bit_kind), allocatable :: microlist(:,:,:), microlist_zero(:,:,:)
|
||||||
integer, allocatable :: idx_microlist(:), N_microlist(:), ptr_microlist(:), idx_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)
|
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))
|
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)
|
!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)
|
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)
|
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>
|
! |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)
|
do l_sd=1,idx_alpha(0)
|
||||||
k_sd = idx_alpha(l_sd)
|
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 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
|
enddo
|
||||||
! |I>
|
! |I>
|
||||||
do i_I=1,N_det_ref
|
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)
|
do l_sd=1,idx_alpha(0)
|
||||||
k_sd = idx_alpha(l_sd)
|
k_sd = idx_alpha(l_sd)
|
||||||
hla = hij_cache(k_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)
|
! 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
|
do i_state=1,N_states
|
||||||
dIa_hla(i_state,k_sd) = dIa(i_state) * hla
|
dIa_hla(i_state,k_sd) = dIa(i_state) * hla
|
||||||
|
dIa_sla(i_state,k_sd) = dIa(i_state) * sla
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
call omp_set_lock( psi_ref_lock(i_I) )
|
call omp_set_lock( psi_ref_lock(i_I) )
|
||||||
do i_state=1,N_states
|
do i_state=1,N_states
|
||||||
if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5)then
|
! if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5)then
|
||||||
do l_sd=1,idx_alpha(0)
|
! do l_sd=1,idx_alpha(0)
|
||||||
k_sd = idx_alpha(l_sd)
|
! 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_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_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
|
! delta_ij_s2_(i_state,k_sd,i_I) = delta_ij_s2_(i_state,k_sd,i_I) + dIa_sla(i_state,k_sd)
|
||||||
else
|
! 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
|
delta_ii_(i_state,i_I) = 0.d0
|
||||||
do l_sd=1,idx_alpha(0)
|
do l_sd=1,idx_alpha(0)
|
||||||
k_sd = idx_alpha(l_sd)
|
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_(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
|
enddo
|
||||||
endif
|
! endif
|
||||||
enddo
|
enddo
|
||||||
call omp_unset_lock( psi_ref_lock(i_I) )
|
call omp_unset_lock( psi_ref_lock(i_I) )
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
deallocate (dIa_hla,hij_cache)
|
deallocate (dIa_hla,dIa_sla,hij_cache,sij_cache)
|
||||||
deallocate(miniList, idx_miniList)
|
deallocate(miniList, idx_miniList)
|
||||||
end
|
end
|
||||||
|
|
||||||
@ -315,20 +329,48 @@ end
|
|||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, delta_ij, (N_states,N_det_non_ref,N_det_ref) ]
|
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_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
|
use bitmasks
|
||||||
implicit none
|
implicit none
|
||||||
integer :: i, j, i_state
|
integer :: i, j, i_state
|
||||||
|
|
||||||
!mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrcc
|
!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
|
do i = 1, N_det_ref
|
||||||
|
do i_state = 1, N_states
|
||||||
delta_ii(i_state,i)= delta_ii_mrcc(i_state,i)
|
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
|
do j = 1, N_det_non_ref
|
||||||
|
do i_state = 1, N_states
|
||||||
delta_ij(i_state,j,i) = delta_ij_mrcc(i_state,j,i)
|
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
|
enddo
|
||||||
end do
|
end do
|
||||||
|
end do
|
||||||
|
|
||||||
|
! =-=-= 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
|
! do i = 1, N_det_ref
|
||||||
! delta_ii(i_state,i)= delta_mrcepa0_ii(i,i_state) - delta_sub_ii(i,i_state)
|
! delta_ii(i_state,i)= delta_mrcepa0_ii(i,i_state) - delta_sub_ii(i,i_state)
|
||||||
@ -338,22 +380,33 @@ end
|
|||||||
! end do
|
! end do
|
||||||
else if(mrmode == 2) then
|
else if(mrmode == 2) then
|
||||||
do i = 1, N_det_ref
|
do i = 1, N_det_ref
|
||||||
|
do i_state = 1, N_states
|
||||||
delta_ii(i_state,i)= delta_ii_old(i_state,i)
|
delta_ii(i_state,i)= delta_ii_old(i_state,i)
|
||||||
|
delta_ii_s2(i_state,i)= delta_ii_s2_old(i_state,i)
|
||||||
|
enddo
|
||||||
do j = 1, N_det_non_ref
|
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)
|
delta_ij(i_state,j,i) = delta_ij_old(i_state,j,i)
|
||||||
|
delta_ij_s2(i_state,j,i) = delta_ij_s2_old(i_state,j,i)
|
||||||
|
enddo
|
||||||
end do
|
end do
|
||||||
end do
|
end do
|
||||||
else if(mrmode == 1) then
|
else if(mrmode == 1) then
|
||||||
do i = 1, N_det_ref
|
do i = 1, N_det_ref
|
||||||
|
do i_state = 1, N_states
|
||||||
delta_ii(i_state,i)= delta_mrcepa0_ii(i,i_state)
|
delta_ii(i_state,i)= delta_mrcepa0_ii(i,i_state)
|
||||||
|
delta_ii_s2(i_state,i)= delta_mrcepa0_ii_s2(i,i_state)
|
||||||
|
enddo
|
||||||
do j = 1, N_det_non_ref
|
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)
|
delta_ij(i_state,j,i) = delta_mrcepa0_ij(i,j,i_state)
|
||||||
|
delta_ij_s2(i_state,j,i) = delta_mrcepa0_ij_s2(i,j,i_state)
|
||||||
|
enddo
|
||||||
end do
|
end do
|
||||||
end do
|
end do
|
||||||
else
|
else
|
||||||
stop "invalid mrmode"
|
stop "invalid mrmode"
|
||||||
end if
|
end if
|
||||||
end do
|
|
||||||
END_PROVIDER
|
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, (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
|
use bitmasks
|
||||||
implicit none
|
implicit none
|
||||||
integer :: i,j,k
|
integer :: i,j,k
|
||||||
double precision :: Hjk, Hki, Hij
|
double precision :: Sjk,Hjk, Hki, Hij
|
||||||
!double precision, external :: get_dij
|
!double precision, external :: get_dij
|
||||||
integer i_state, degree
|
integer i_state, degree
|
||||||
|
|
||||||
provide lambda_mrcc dIj
|
provide lambda_mrcc dIj
|
||||||
do i_state = 1, N_states
|
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 i=1,N_det_ref
|
||||||
do j=1,i
|
do j=1,i
|
||||||
call get_excitation_degree(psi_ref(1,1,i), psi_ref(1,1,j), degree, N_int)
|
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(i,j,i_state) = 0d0
|
||||||
|
delta_cas_s2(i,j,i_state) = 0d0
|
||||||
do k=1,N_det_non_ref
|
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 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)
|
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
|
end do
|
||||||
delta_cas(j,i,i_state) = delta_cas(i,j,i_state)
|
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
|
||||||
end do
|
end do
|
||||||
!$OMP END PARALLEL DO
|
!$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_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_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
|
use bitmasks
|
||||||
implicit none
|
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)
|
integer :: p1,p2,h1,h2,s1,s2, p1_,p2_,h1_,h2_,s1_,s2_, sortRefIdx(N_det_ref)
|
||||||
logical :: ok
|
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 :: 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, 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) :: det_tmp(N_int, 2), made_hole(N_int,2), made_particle(N_int,2), myActive(N_int,2)
|
||||||
integer(bit_kind),allocatable :: sortRef(:,:,:)
|
integer(bit_kind),allocatable :: sortRef(:,:,:)
|
||||||
@ -671,14 +730,16 @@ end function
|
|||||||
! To provide everything
|
! To provide everything
|
||||||
contrib = dij(1, 1, 1)
|
contrib = dij(1, 1, 1)
|
||||||
|
|
||||||
do i_state = 1, N_states
|
|
||||||
delta_mrcepa0_ii(:,:) = 0d0
|
delta_mrcepa0_ii(:,:) = 0d0
|
||||||
delta_mrcepa0_ij(:,:,:) = 0d0
|
delta_mrcepa0_ij(:,:,:) = 0d0
|
||||||
|
delta_mrcepa0_ii_s2(:,:) = 0d0
|
||||||
|
delta_mrcepa0_ij_s2(:,:,:) = 0d0
|
||||||
|
|
||||||
!$OMP PARALLEL DO default(none) schedule(dynamic) shared(delta_mrcepa0_ij, delta_mrcepa0_ii) &
|
do i_state = 1, N_states
|
||||||
!$OMP private(m,i,II,J,k,degree,myActive,made_hole,made_particle,hjk,contrib,contrib2) &
|
!$OMP PARALLEL DO default(none) schedule(dynamic) shared(delta_mrcepa0_ij, delta_mrcepa0_ii, delta_mrcepa0_ij_s2, delta_mrcepa0_ii_s2) &
|
||||||
|
!$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(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) &
|
||||||
!$OMP shared(notf,i_state, sortRef, sortRefIdx, dij)
|
!$OMP shared(notf,i_state, sortRef, sortRefIdx, dij)
|
||||||
do blok=1,cepa0_shortcut(0)
|
do blok=1,cepa0_shortcut(0)
|
||||||
do i=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1
|
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)
|
! 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 = 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
|
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 = 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)
|
||||||
!$OMP ATOMIC
|
!$OMP ATOMIC
|
||||||
delta_mrcepa0_ii(J,i_state) -= contrib2
|
delta_mrcepa0_ii(J,i_state) -= contrib2
|
||||||
|
delta_mrcepa0_ii_s2(J,i_state) -= contrib2_s2
|
||||||
else
|
else
|
||||||
contrib = contrib * 0.5d0
|
contrib = contrib * 0.5d0
|
||||||
|
contrib_s2 = contrib_s2 * 0.5d0
|
||||||
end if
|
end if
|
||||||
!$OMP ATOMIC
|
!$OMP ATOMIC
|
||||||
delta_mrcepa0_ij(J, det_cepa0_idx(i), i_state) += contrib
|
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 kloop
|
||||||
end do
|
end do
|
||||||
@ -741,7 +807,7 @@ end function
|
|||||||
deallocate(idx_sorted_bit)
|
deallocate(idx_sorted_bit)
|
||||||
call wall_time(wall)
|
call wall_time(wall)
|
||||||
print *, "cepa0", wall, notf
|
print *, "cepa0", wall, notf
|
||||||
!stop
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
@ -860,12 +926,14 @@ subroutine set_det_bit(det, p, s)
|
|||||||
end subroutine
|
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
|
implicit none
|
||||||
integer :: i,j
|
integer :: i,j
|
||||||
do i=1,N_det_ref
|
do i=1,N_det_ref
|
||||||
do j=1,N_det_non_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 do
|
end do
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|||||||
@ -37,7 +37,7 @@ subroutine mrsc2_dressing_slave(thread,iproc)
|
|||||||
integer(ZMQ_PTR), external :: new_zmq_push_socket
|
integer(ZMQ_PTR), external :: new_zmq_push_socket
|
||||||
integer(ZMQ_PTR) :: zmq_socket_push
|
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
|
logical :: ok
|
||||||
double precision :: phase_iI, phase_Ik, phase_Jl, phase_Ji, phase_al
|
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 :: diI, hIi, hJi, delta_JI, dkI, HkI, ci_inv(N_states), cj_inv(N_states)
|
||||||
double precision :: contrib, wall, iwall
|
double precision :: contrib, contrib_s2, wall, iwall
|
||||||
double precision, allocatable :: dleat(:,:,:)
|
double precision, allocatable :: dleat(:,:,:), dleat_s2(:,:,:)
|
||||||
integer, dimension(0:2,2,2) :: exc_iI, exc_Ik, exc_IJ
|
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(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
|
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)
|
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(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))
|
allocate(komon(0:N_det_non_ref))
|
||||||
|
|
||||||
do
|
do
|
||||||
@ -74,10 +75,14 @@ subroutine mrsc2_dressing_slave(thread,iproc)
|
|||||||
cj_inv(i_state) = 1.d0 / psi_ref_coef(J,i_state)
|
cj_inv(i_state) = 1.d0 / psi_ref_coef(J,i_state)
|
||||||
end do
|
end do
|
||||||
!delta = 0.d0
|
!delta = 0.d0
|
||||||
|
!delta_s2 = 0.d0
|
||||||
n = 0
|
n = 0
|
||||||
delta(:,0,:) = 0d0
|
delta(:,0,:) = 0d0
|
||||||
delta(:,:nlink(J),1) = 0d0
|
delta(:,:nlink(J),1) = 0d0
|
||||||
delta(:,:nlink(i_I),2) = 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
|
komon(0) = 0
|
||||||
komoned = .false.
|
komoned = .false.
|
||||||
|
|
||||||
@ -121,8 +126,8 @@ subroutine mrsc2_dressing_slave(thread,iproc)
|
|||||||
end if
|
end if
|
||||||
i = det_cepa0_idx(linked(m, i_I))
|
i = det_cepa0_idx(linked(m, i_I))
|
||||||
|
|
||||||
if(h_(J,i) == 0.d0) cycle
|
if(h_cache(J,i) == 0.d0) cycle
|
||||||
if(h_(i_I,i) == 0.d0) cycle
|
if(h_cache(i_I,i) == 0.d0) cycle
|
||||||
|
|
||||||
!ok = .false.
|
!ok = .false.
|
||||||
!do i_state=1, N_states
|
!do i_state=1, N_states
|
||||||
@ -144,10 +149,13 @@ subroutine mrsc2_dressing_slave(thread,iproc)
|
|||||||
! if(I_i == J) phase_Ii = phase_Ji
|
! if(I_i == J) phase_Ii = phase_Ji
|
||||||
|
|
||||||
do i_state = 1,N_states
|
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_cache(J,i) * dij(i_I, i, i_state)
|
||||||
!dkI = h_(J,i) * h_(i_I,i) * lambda_mrcc(i_state, i)
|
|
||||||
dleat(i_state, kn, 1) = dkI
|
dleat(i_state, kn, 1) = dkI
|
||||||
dleat(i_state, kn, 2) = 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
|
||||||
|
|
||||||
end do
|
end do
|
||||||
@ -173,26 +181,32 @@ subroutine mrsc2_dressing_slave(thread,iproc)
|
|||||||
!if(lambda_mrcc(i_state, i) == 0d0) cycle
|
!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 = 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(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
|
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(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
|
endif
|
||||||
|
|
||||||
if(I_i == J) cycle
|
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 = 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(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
|
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(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
|
end if
|
||||||
enddo !i_state
|
enddo !i_state
|
||||||
end do ! while
|
end do ! while
|
||||||
end do ! kk
|
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)
|
call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id)
|
||||||
|
|
||||||
! end if
|
! end if
|
||||||
@ -208,7 +222,7 @@ subroutine mrsc2_dressing_slave(thread,iproc)
|
|||||||
end
|
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
|
use f77_zmq
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
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, intent(in) :: i_I, J
|
||||||
integer(ZMQ_PTR), intent(in) :: zmq_socket_push
|
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(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, intent(in) :: task_id
|
||||||
integer :: rc , i_state, i, kk, li
|
integer :: rc , i_state, i, kk, li
|
||||||
integer,allocatable :: idx(:,:)
|
integer,allocatable :: idx(:,:)
|
||||||
@ -279,6 +294,12 @@ subroutine push_mrsc2_results(zmq_socket_push, I_i, J, delta, task_id)
|
|||||||
stop 'error'
|
stop 'error'
|
||||||
endif
|
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)
|
rc = f77_zmq_send( zmq_socket_push, idx(1,kk), n(kk)*4, ZMQ_SNDMORE)
|
||||||
if (rc /= n(kk)*4) then
|
if (rc /= n(kk)*4) then
|
||||||
print *, irp_here, 'f77_zmq_send( zmq_socket_push, delta, 8*n(kk), ZMQ_SNDMORE)'
|
print *, irp_here, 'f77_zmq_send( zmq_socket_push, delta, 8*n(kk), ZMQ_SNDMORE)'
|
||||||
@ -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
|
use f77_zmq
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
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(ZMQ_PTR), intent(in) :: zmq_socket_pull
|
||||||
integer, intent(out) :: i_I, J, n(2)
|
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(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, intent(out) :: task_id
|
||||||
integer :: rc , i, kk
|
integer :: rc , i, kk
|
||||||
integer,intent(inout) :: idx(N_det_non_ref,2)
|
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'
|
stop 'error'
|
||||||
endif
|
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)
|
rc = f77_zmq_recv( zmq_socket_pull, idx(1,kk), n(kk)*4, ZMQ_SNDMORE)
|
||||||
if (rc /= n(kk)*4) then
|
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'
|
stop 'error'
|
||||||
endif
|
endif
|
||||||
end if
|
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
|
use f77_zmq
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
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_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_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 :: j,l
|
||||||
integer :: rc
|
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),external :: new_zmq_to_qp_run_socket
|
||||||
integer(ZMQ_PTR) :: 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_ii_(:,:) = 0d0
|
||||||
delta_ij_(:,:,:) = 0d0
|
delta_ij_(:,:,:) = 0d0
|
||||||
|
delta_ii_s2_(:,:) = 0d0
|
||||||
|
delta_ij_s2_(:,:,:) = 0d0
|
||||||
|
|
||||||
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
||||||
zmq_socket_pull = new_zmq_pull_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))
|
allocate(idx(N_det_non_ref,2))
|
||||||
more = 1
|
more = 1
|
||||||
do while (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 l=1, n(1)
|
||||||
do i_state=1,N_states
|
do i_state=1,N_states
|
||||||
delta_ij_(i_state,idx(l,1),i_I) += delta(i_state,l,1)
|
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
|
||||||
end do
|
end do
|
||||||
|
|
||||||
do l=1, n(2)
|
do l=1, n(2)
|
||||||
do i_state=1,N_states
|
do i_state=1,N_states
|
||||||
delta_ij_(i_state,idx(l,2),J) += delta(i_state,l,2)
|
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
|
||||||
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
|
if(n(1) /= 0) then
|
||||||
do i_state=1,N_states
|
do i_state=1,N_states
|
||||||
delta_ii_(i_state,i_I) += delta(i_state,0,1)
|
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 do
|
||||||
end if
|
end if
|
||||||
|
|
||||||
if(n(2) /= 0) then
|
if(n(2) /= 0) then
|
||||||
do i_state=1,N_states
|
do i_state=1,N_states
|
||||||
delta_ii_(i_state,J) += delta(i_state,0,2)
|
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 do
|
||||||
end if
|
end if
|
||||||
|
|
||||||
@ -454,7 +482,7 @@ subroutine mrsc2_dressing_collector(delta_ii_,delta_ij_)
|
|||||||
|
|
||||||
|
|
||||||
enddo
|
enddo
|
||||||
deallocate( delta )
|
deallocate( delta, delta_s2 )
|
||||||
|
|
||||||
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
||||||
call end_zmq_pull_socket(zmq_socket_pull)
|
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_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_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
|
implicit none
|
||||||
|
|
||||||
integer :: i_state, i, i_I, J, k, kk, degree, degree2, m, l, deg, ni, m2
|
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)
|
! rc = pthread_create(collector_thread, mrsc2_dressing_collector)
|
||||||
print *, nzer, ntot, float(nzer) / float(ntot)
|
print *, nzer, ntot, float(nzer) / float(ntot)
|
||||||
provide nproc
|
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()
|
i = omp_get_thread_num()
|
||||||
if (i==0) then
|
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
|
else
|
||||||
call mrsc2_dressing_slave_inproc(i)
|
call mrsc2_dressing_slave_inproc(i)
|
||||||
endif
|
endif
|
||||||
|
|||||||
@ -8,8 +8,16 @@ program mrsc2sub
|
|||||||
|
|
||||||
read_wf = .True.
|
read_wf = .True.
|
||||||
SOFT_TOUCH read_wf
|
SOFT_TOUCH read_wf
|
||||||
call print_cas_coefs
|
|
||||||
call set_generators_bitmasks_as_holes_and_particles
|
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)
|
call run(N_states,energy)
|
||||||
if(do_pt2_end)then
|
if(do_pt2_end)then
|
||||||
call run_pt2(N_states,energy)
|
call run_pt2(N_states,energy)
|
||||||
|
|||||||
@ -8,8 +8,18 @@ program mrcepa0
|
|||||||
|
|
||||||
read_wf = .True.
|
read_wf = .True.
|
||||||
SOFT_TOUCH read_wf
|
SOFT_TOUCH read_wf
|
||||||
call print_cas_coefs
|
|
||||||
call set_generators_bitmasks_as_holes_and_particles
|
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)
|
call run(N_states,energy)
|
||||||
if(do_pt2_end)then
|
if(do_pt2_end)then
|
||||||
call run_pt2(N_states,energy)
|
call run_pt2(N_states,energy)
|
||||||
|
|||||||
@ -17,12 +17,11 @@ subroutine run(N_st,energy)
|
|||||||
double precision, allocatable :: lambda(:)
|
double precision, allocatable :: lambda(:)
|
||||||
allocate (lambda(N_states))
|
allocate (lambda(N_states))
|
||||||
|
|
||||||
|
|
||||||
thresh_mrcc = thresh_dressed_ci
|
thresh_mrcc = thresh_dressed_ci
|
||||||
n_it_mrcc_max = n_it_max_dressed_ci
|
n_it_mrcc_max = n_it_max_dressed_ci
|
||||||
|
|
||||||
if(n_it_mrcc_max == 1) then
|
if(n_it_mrcc_max == 1) then
|
||||||
do j=1,N_states_diag
|
do j=1,N_states
|
||||||
do i=1,N_det
|
do i=1,N_det
|
||||||
psi_coef(i,j) = CI_eigenvectors_dressed(i,j)
|
psi_coef(i,j) = CI_eigenvectors_dressed(i,j)
|
||||||
enddo
|
enddo
|
||||||
@ -31,7 +30,6 @@ subroutine run(N_st,energy)
|
|||||||
call write_double(6,ci_energy_dressed(1),"Final MRCC energy")
|
call write_double(6,ci_energy_dressed(1),"Final MRCC energy")
|
||||||
call ezfio_set_mrcepa0_energy(ci_energy_dressed(1))
|
call ezfio_set_mrcepa0_energy(ci_energy_dressed(1))
|
||||||
call save_wavefunction
|
call save_wavefunction
|
||||||
energy(:) = ci_energy_dressed(:)
|
|
||||||
else
|
else
|
||||||
E_new = 0.d0
|
E_new = 0.d0
|
||||||
delta_E = 1.d0
|
delta_E = 1.d0
|
||||||
@ -39,15 +37,21 @@ subroutine run(N_st,energy)
|
|||||||
lambda = 1.d0
|
lambda = 1.d0
|
||||||
do while (delta_E > thresh_mrcc)
|
do while (delta_E > thresh_mrcc)
|
||||||
iteration += 1
|
iteration += 1
|
||||||
print *, '==========================='
|
print *, '==============================================='
|
||||||
print *, 'MRCEPA0 Iteration', iteration
|
print *, 'MRCEPA0 Iteration', iteration, '/', n_it_mrcc_max
|
||||||
print *, '==========================='
|
print *, '==============================================='
|
||||||
print *, ''
|
print *, ''
|
||||||
E_old = sum(ci_energy_dressed)
|
E_old = sum(ci_energy_dressed(1:N_states))
|
||||||
call write_double(6,ci_energy_dressed(1),"MRCEPA0 energy")
|
do i=1,N_st
|
||||||
|
call write_double(6,ci_energy_dressed(i),"MRCEPA0 energy")
|
||||||
|
enddo
|
||||||
call diagonalize_ci_dressed(lambda)
|
call diagonalize_ci_dressed(lambda)
|
||||||
E_new = sum(ci_energy_dressed)
|
E_new = sum(ci_energy_dressed(1:N_states))
|
||||||
delta_E = dabs(E_new - E_old)
|
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 save_wavefunction
|
||||||
call ezfio_set_mrcepa0_energy(ci_energy_dressed(1))
|
call ezfio_set_mrcepa0_energy(ci_energy_dressed(1))
|
||||||
if (iteration >= n_it_mrcc_max) then
|
if (iteration >= n_it_mrcc_max) then
|
||||||
@ -55,8 +59,8 @@ subroutine run(N_st,energy)
|
|||||||
endif
|
endif
|
||||||
enddo
|
enddo
|
||||||
call write_double(6,ci_energy_dressed(1),"Final MRCEPA0 energy")
|
call write_double(6,ci_energy_dressed(1),"Final MRCEPA0 energy")
|
||||||
energy(:) = ci_energy_dressed(:)
|
|
||||||
endif
|
endif
|
||||||
|
energy(1:N_st) = ci_energy_dressed(1:N_st)
|
||||||
end
|
end
|
||||||
|
|
||||||
|
|
||||||
|
|||||||
@ -7,8 +7,16 @@ program mrsc2
|
|||||||
mrmode = 2
|
mrmode = 2
|
||||||
read_wf = .True.
|
read_wf = .True.
|
||||||
SOFT_TOUCH read_wf
|
SOFT_TOUCH read_wf
|
||||||
call print_cas_coefs
|
|
||||||
call set_generators_bitmasks_as_holes_and_particles
|
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)
|
call run(N_states,energy)
|
||||||
if(do_pt2_end)then
|
if(do_pt2_end)then
|
||||||
call run_pt2(N_states,energy)
|
call run_pt2(N_states,energy)
|
||||||
|
|||||||
@ -6,7 +6,25 @@ default: 1.e-12
|
|||||||
|
|
||||||
[n_states_diag]
|
[n_states_diag]
|
||||||
type: States_number
|
type: States_number
|
||||||
doc: n_states_diag
|
doc: Number of states to consider during the Davdison diagonalization
|
||||||
default: 10
|
default: 10
|
||||||
interface: ezfio,provider,ocaml
|
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
|
||||||
|
|
||||||
|
|||||||
@ -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 DO
|
||||||
!$OMP END PARALLEL
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
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)
|
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
|
do i=1,N_st_diag
|
||||||
s2_out(i) = S2_jj(i)
|
s2_out(i) = S2_jj(i)
|
||||||
enddo
|
enddo
|
||||||
@ -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 :: k_pairs, kl
|
||||||
|
|
||||||
integer :: iter2
|
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 :: y(:,:), h(:,:), lambda(:), s2(:)
|
||||||
double precision, allocatable :: c(:), s_(:,:), s_tmp(:,:)
|
double precision, allocatable :: c(:), s_(:,:), s_tmp(:,:)
|
||||||
double precision :: diag_h_mat_elem
|
double precision :: diag_h_mat_elem
|
||||||
@ -107,6 +111,8 @@ 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 :: to_print(3,N_st)
|
||||||
double precision :: cpu, wall
|
double precision :: cpu, wall
|
||||||
integer :: shift, shift2, itermax
|
integer :: shift, shift2, itermax
|
||||||
|
double precision :: r1, r2
|
||||||
|
logical :: state_ok(N_st_diag*davidson_sze_max)
|
||||||
include 'constants.include.F'
|
include 'constants.include.F'
|
||||||
|
|
||||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, S, y, h, lambda
|
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, S, y, h, lambda
|
||||||
@ -148,7 +154,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
|
|||||||
integer, external :: align_double
|
integer, external :: align_double
|
||||||
sze_8 = align_double(sze)
|
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( &
|
allocate( &
|
||||||
W(sze_8,N_st_diag*itermax), &
|
W(sze_8,N_st_diag*itermax), &
|
||||||
U(sze_8,N_st_diag*itermax), &
|
U(sze_8,N_st_diag*itermax), &
|
||||||
@ -160,15 +166,16 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
|
|||||||
residual_norm(N_st_diag), &
|
residual_norm(N_st_diag), &
|
||||||
c(N_st_diag*itermax), &
|
c(N_st_diag*itermax), &
|
||||||
s2(N_st_diag*itermax), &
|
s2(N_st_diag*itermax), &
|
||||||
|
overlap(N_st_diag*itermax, N_st_diag*itermax), &
|
||||||
lambda(N_st_diag*itermax))
|
lambda(N_st_diag*itermax))
|
||||||
|
|
||||||
h = 0.d0
|
h = 0.d0
|
||||||
s_ = 0.d0
|
|
||||||
s_tmp = 0.d0
|
|
||||||
U = 0.d0
|
U = 0.d0
|
||||||
W = 0.d0
|
W = 0.d0
|
||||||
S = 0.d0
|
S = 0.d0
|
||||||
y = 0.d0
|
y = 0.d0
|
||||||
|
s_ = 0.d0
|
||||||
|
s_tmp = 0.d0
|
||||||
|
|
||||||
|
|
||||||
ASSERT (N_st > 0)
|
ASSERT (N_st > 0)
|
||||||
@ -182,18 +189,8 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
|
|||||||
|
|
||||||
converged = .False.
|
converged = .False.
|
||||||
|
|
||||||
double precision :: r1, r2
|
do k=N_st+1,N_st_diag
|
||||||
do k=N_st+1,N_st_diag-2,2
|
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
|
do i=1,sze
|
||||||
call random_number(r1)
|
call random_number(r1)
|
||||||
call random_number(r2)
|
call random_number(r2)
|
||||||
@ -202,6 +199,9 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
|
|||||||
u_in(i,k) = r1*dcos(r2)
|
u_in(i,k) = r1*dcos(r2)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
do k=1,N_st_diag
|
||||||
|
call normalize(u_in(1,k),sze)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
|
||||||
do while (.not.converged)
|
do while (.not.converged)
|
||||||
@ -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))
|
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
|
! Diagonalize h
|
||||||
! -------------
|
! -------------
|
||||||
|
|
||||||
call lapack_diag(lambda,y,h,size(h,1),shift2)
|
call lapack_diag(lambda,y,h,size(h,1),shift2)
|
||||||
|
|
||||||
! Compute S2 for each eigenvector
|
! Compute S2 for each eigenvector
|
||||||
@ -261,10 +302,13 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
|
|||||||
enddo
|
enddo
|
||||||
|
|
||||||
if (s2_eig) then
|
if (s2_eig) then
|
||||||
logical :: state_ok(N_st_diag*davidson_sze_max)
|
|
||||||
do k=1,shift2
|
do k=1,shift2
|
||||||
state_ok(k) = (dabs(s2(k)-expected_s2) < 0.6d0)
|
state_ok(k) = (dabs(s2(k)-expected_s2) < 0.6d0)
|
||||||
enddo
|
enddo
|
||||||
|
else
|
||||||
|
state_ok(k) = .True.
|
||||||
|
endif
|
||||||
|
|
||||||
do k=1,shift2
|
do k=1,shift2
|
||||||
if (.not. state_ok(k)) then
|
if (.not. state_ok(k)) then
|
||||||
do l=k+1,shift2
|
do l=k+1,shift2
|
||||||
@ -279,6 +323,49 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
|
|||||||
enddo
|
enddo
|
||||||
endif
|
endif
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
|
if (state_following) then
|
||||||
|
|
||||||
|
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,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
|
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 k=1,N_st_diag
|
||||||
|
if (state_ok(k)) then
|
||||||
do i=1,sze
|
do i=1,sze
|
||||||
U(i,shift2+k) = (lambda(k) * U(i,shift2+k) - W(i,shift2+k) ) &
|
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 &
|
* (1.d0 + s2(k) * U(i,shift2+k) - S(i,shift2+k) - S_z2_Sz &
|
||||||
)/max(H_jj(i) - lambda (k),1.d-2)
|
)/max(H_jj(i) - lambda (k),1.d-2)
|
||||||
enddo
|
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
|
if (k <= N_st) then
|
||||||
residual_norm(k) = u_dot_u(U(1,shift2+k),sze)
|
residual_norm(k) = u_dot_u(U(1,shift2+k),sze)
|
||||||
to_print(1,k) = lambda(k) + nuclear_repulsion
|
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 ( &
|
deallocate ( &
|
||||||
W, residual_norm, &
|
W, residual_norm, &
|
||||||
U, &
|
U, overlap, &
|
||||||
c, S, &
|
c, S, &
|
||||||
h, &
|
h, &
|
||||||
y, s_, s_tmp, &
|
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
|
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
|
||||||
|
|
||||||
|
|||||||
@ -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 ]
|
BEGIN_PROVIDER [ character(64), davidson_criterion ]
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
|
|||||||
@ -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)
|
!$OMP CRITICAL (u0Hu0)
|
||||||
do istate=1,N_st
|
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)
|
v_0(i,istate) = v_0(i,istate) + vt(istate,i)
|
||||||
s_0(i,istate) = s_0(i,istate) + st(istate,i)
|
s_0(i,istate) = s_0(i,istate) + st(istate,i)
|
||||||
enddo
|
enddo
|
||||||
|
|||||||
@ -148,17 +148,42 @@ subroutine ortho_qr(A,LDA,m,n)
|
|||||||
|
|
||||||
allocate (jpvt(n), tau(n), work(1))
|
allocate (jpvt(n), tau(n), work(1))
|
||||||
LWORK=-1
|
LWORK=-1
|
||||||
! call dgeqp3(m, n, A, LDA, jpvt, tau, WORK, LWORK, INFO)
|
|
||||||
call dgeqrf( m, n, A, LDA, TAU, WORK, LWORK, INFO )
|
call dgeqrf( m, n, A, LDA, TAU, WORK, LWORK, INFO )
|
||||||
LWORK=WORK(1)
|
LWORK=2*WORK(1)
|
||||||
deallocate(WORK)
|
deallocate(WORK)
|
||||||
allocate(WORK(LWORK))
|
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 dgeqrf( m, n, A, LDA, TAU, WORK, LWORK, INFO )
|
||||||
call dorgqr(m, n, n, A, LDA, tau, WORK, LWORK, INFO)
|
call dorgqr(m, n, n, A, LDA, tau, WORK, LWORK, INFO)
|
||||||
deallocate(WORK,jpvt,tau)
|
deallocate(WORK,jpvt,tau)
|
||||||
end
|
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)
|
subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m)
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
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'
|
print *, irp_here, ': DSYEV: the ',-info,'-th argument had an illegal value'
|
||||||
stop 2
|
stop 2
|
||||||
else if( info > 0 ) then
|
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
|
stop 1
|
||||||
end if
|
end if
|
||||||
|
|
||||||
|
|||||||
@ -622,7 +622,7 @@ subroutine search_key_big_interval(key,X,sze,idx,ibegin_in,iend_in)
|
|||||||
|
|
||||||
istep = ishft(iend-ibegin,-1)
|
istep = ishft(iend-ibegin,-1)
|
||||||
idx = ibegin + istep
|
idx = ibegin + istep
|
||||||
do while (istep > 16)
|
do while (istep > 64)
|
||||||
idx = ibegin + istep
|
idx = ibegin + istep
|
||||||
! TODO : Cache misses
|
! TODO : Cache misses
|
||||||
if (cache_key < X(idx)) then
|
if (cache_key < X(idx)) then
|
||||||
@ -660,8 +660,8 @@ subroutine search_key_big_interval(key,X,sze,idx,ibegin_in,iend_in)
|
|||||||
endif
|
endif
|
||||||
enddo
|
enddo
|
||||||
idx = ibegin
|
idx = ibegin
|
||||||
if (min(iend_in,sze) > ibegin+16) then
|
if (min(iend_in,sze) > ibegin+64) then
|
||||||
iend = ibegin+16
|
iend = ibegin+64
|
||||||
do while (cache_key > X(idx))
|
do while (cache_key > X(idx))
|
||||||
idx = idx+1
|
idx = idx+1
|
||||||
end do
|
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)
|
istep = ishft(iend-ibegin,-1)
|
||||||
idx = ibegin + istep
|
idx = ibegin + istep
|
||||||
do while (istep > 16)
|
do while (istep > 64)
|
||||||
idx = ibegin + istep
|
idx = ibegin + istep
|
||||||
if (cache_key < X(idx)) then
|
if (cache_key < X(idx)) then
|
||||||
iend = idx
|
iend = idx
|
||||||
@ -771,8 +771,8 @@ subroutine search_key_value_big_interval(key,value,X,Y,sze,idx,ibegin_in,iend_in
|
|||||||
enddo
|
enddo
|
||||||
idx = ibegin
|
idx = ibegin
|
||||||
value = Y(idx)
|
value = Y(idx)
|
||||||
if (min(iend_in,sze) > ibegin+16) then
|
if (min(iend_in,sze) > ibegin+64) then
|
||||||
iend = ibegin+16
|
iend = ibegin+64
|
||||||
do while (cache_key > X(idx))
|
do while (cache_key > X(idx))
|
||||||
idx = idx+1
|
idx = idx+1
|
||||||
value = Y(idx)
|
value = Y(idx)
|
||||||
|
|||||||
@ -5,13 +5,22 @@ source $QP_ROOT/tests/bats/common.bats.sh
|
|||||||
@test "CAS_SD H2O cc-pVDZ" {
|
@test "CAS_SD H2O cc-pVDZ" {
|
||||||
test_exe cassd_zmq || skip
|
test_exe cassd_zmq || skip
|
||||||
INPUT=h2o.ezfio
|
INPUT=h2o.ezfio
|
||||||
|
rm -rf work/h2o.ezfio/determinants/
|
||||||
qp_edit -c $INPUT
|
qp_edit -c $INPUT
|
||||||
ezfio set_file $INPUT
|
ezfio set_file $INPUT
|
||||||
ezfio set perturbation do_pt2_end False
|
ezfio set perturbation do_pt2_end True
|
||||||
ezfio set determinants n_det_max 2000
|
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_set_mo_class $INPUT -core "[1]" -inact "[2,5]" -act "[3,4,6,7]" -virt "[8-24]"
|
||||||
qp_run cassd_zmq $INPUT
|
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)"
|
energy="$(ezfio get cas_sd_zmq energy)"
|
||||||
eq $energy -76.2221842108163 1.E-5
|
eq $energy -76.2300888408526 2.E-5
|
||||||
}
|
}
|
||||||
|
|
||||||
|
|||||||
@ -15,8 +15,8 @@ source $QP_ROOT/tests/bats/common.bats.sh
|
|||||||
ezfio set mrcepa0 lambda_type 1
|
ezfio set mrcepa0 lambda_type 1
|
||||||
ezfio set mrcepa0 n_it_max_dressed_ci 3
|
ezfio set mrcepa0 n_it_max_dressed_ci 3
|
||||||
qp_run $EXE $INPUT
|
qp_run $EXE $INPUT
|
||||||
energy="$(ezfio get mrcepa0 energy)"
|
energy="$(ezfio get mrcepa0 energy_pt2)"
|
||||||
eq $energy -76.22903276183061 1.e-4
|
eq $energy -76.238562120457431 1.e-4
|
||||||
}
|
}
|
||||||
|
|
||||||
@test "MRCC H2O cc-pVDZ" {
|
@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 lambda_type 0
|
||||||
ezfio set mrcepa0 n_it_max_dressed_ci 3
|
ezfio set mrcepa0 n_it_max_dressed_ci 3
|
||||||
qp_run $EXE $INPUT
|
qp_run $EXE $INPUT
|
||||||
energy="$(ezfio get mrcepa0 energy)"
|
energy="$(ezfio get mrcepa0 energy_pt2)"
|
||||||
eq $energy -76.22899302846875 1.e-4
|
eq $energy -76.238527498388962 1.e-4
|
||||||
}
|
}
|
||||||
|
|
||||||
@test "MRSC2 H2O cc-pVDZ" {
|
@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 lambda_type 0
|
||||||
ezfio set mrcepa0 n_it_max_dressed_ci 3
|
ezfio set mrcepa0 n_it_max_dressed_ci 3
|
||||||
qp_run $EXE $INPUT
|
qp_run $EXE $INPUT
|
||||||
energy="$(ezfio get mrcepa0 energy)"
|
energy="$(ezfio get mrcepa0 energy_pt2)"
|
||||||
eq $energy -76.22647345292708 1.e-4
|
eq $energy -76.235833732594187 1.e-4
|
||||||
}
|
}
|
||||||
|
|
||||||
@test "MRCEPA0 H2O cc-pVDZ" {
|
@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 lambda_type 0
|
||||||
ezfio set mrcepa0 n_it_max_dressed_ci 3
|
ezfio set mrcepa0 n_it_max_dressed_ci 3
|
||||||
qp_run $EXE $INPUT
|
qp_run $EXE $INPUT
|
||||||
energy="$(ezfio get mrcepa0 energy)"
|
energy="$(ezfio get mrcepa0 energy_pt2)"
|
||||||
eq $energy -76.23199784430074 1.e-4
|
eq $energy -76.2418799284763 1.e-4
|
||||||
}
|
}
|
||||||
|
|
||||||
|
|||||||
@ -14,7 +14,7 @@ mrcepa0.bats
|
|||||||
|
|
||||||
|
|
||||||
export QP_PREFIX="timeout -s 9 300"
|
export QP_PREFIX="timeout -s 9 300"
|
||||||
export QP_TASK_DEBUG=1
|
#export QP_TASK_DEBUG=1
|
||||||
|
|
||||||
rm -rf work output
|
rm -rf work output
|
||||||
|
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user