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This commit is contained in:
Manu 2014-07-16 14:03:05 +02:00
parent 275fe6aca8
commit a282c8d4ae
8 changed files with 43 additions and 22 deletions
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4
scripts/generate_h_apply.py
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@ -95,7 +95,7 @@ class H_apply(object):
s["size_max"] = str(1024*128) s["size_max"] = str(1024*128)
s["copy_buffer"] = "call copy_h_apply_buffer_to_wf" s["copy_buffer"] = "call copy_h_apply_buffer_to_wf"
s["printout_now"] = """write(output_Dets,*) & s["printout_now"] = """write(output_Dets,*) &
100.*float(i_generator)/float(N_det_generators), '% in ', wall_2-wall_1, 's'""" 100.*float(i_generator)/float(N_det_generators), '% in ', wall_1-wall_0, 's'"""
self.data = s self.data = s
def __setitem__(self,key,value): def __setitem__(self,key,value):
@ -194,7 +194,7 @@ class H_apply(object):
write(output_Dets,'(I10, 4(2X, F9.6), 2X, F8.1)') & write(output_Dets,'(I10, 4(2X, F9.6), 2X, F8.1)') &
i_generator, norm_psi(k), delta_pt2(k), pt2(k), & i_generator, norm_psi(k), delta_pt2(k), pt2(k), &
pt2(k)/norm_psi(k), & pt2(k)/norm_psi(k), &
wall_2-wall_1 wall_1-wall_0
pt2_old(k) = pt2(k) pt2_old(k) = pt2(k)
enddo enddo
""" """

8
src/CISD_selected/cisd_selection.irp.f
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@ -12,7 +12,13 @@ program cisd
pt2 = 1.d0 pt2 = 1.d0
perturbation = "epstein_nesbet" perturbation = "epstein_nesbet"
E_old(1) = HF_energy E_old(1) = HF_energy
do while (maxval(abs(pt2(1:N_st))) > 1.d-6) call diagonalize_CI
do i = 1, N_st
print*,'state ',i
print *, 'E = ', CI_energy(i)
enddo
E_old = CI_energy
do while (maxval(abs(pt2(1:N_st))) > 1.d-4)
print*,'----' print*,'----'
print*,'' print*,''
call H_apply_cisd_selection(perturbation,pt2, norm_pert, H_pert_diag, N_st) call H_apply_cisd_selection(perturbation,pt2, norm_pert, H_pert_diag, N_st)

4
src/CIS_dressed/CIS_DT_lapack.irp.f
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@ -16,8 +16,8 @@ endif
do i = 1,n_state_CIS do i = 1,n_state_CIS
print*,'' print*,''
print*,'i = ',i print*,'i = ',i
print*,'CIS = ',eigenvalues_CIS(i) print*,'CIS = ',eigenvalues_CIS(i)+ nuclear_repulsion
print*,'CIS(DdT)= ',eigenvalues_CIS_dress_D_dt(i) print*,'CIS(DdT)= ',eigenvalues_CIS_dress_D_dt(i)+ nuclear_repulsion
print*,'s2(DdT) = ',s_2_CIS_dress_D_dt(i) print*,'s2(DdT) = ',s_2_CIS_dress_D_dt(i)
print*,'<x> = ',CIS_states_properties(1,i) print*,'<x> = ',CIS_states_properties(1,i)
print*,'<y> = ',CIS_states_properties(2,i) print*,'<y> = ',CIS_states_properties(2,i)

18
src/CIS_dressed/CIS_providers.irp.f
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@ -211,7 +211,14 @@
integer :: i_overlap,i,j,k integer :: i_overlap,i,j,k
allocate (delta_H_matrix_doub(size_psi_CIS,size_psi_CIS)) allocate (delta_H_matrix_doub(size_psi_CIS,size_psi_CIS))
allocate(eigvalues(size_psi_CIS),eigvectors(size_psi_CIS,size_psi_CIS)) allocate(eigvalues(size_psi_CIS),eigvectors(size_psi_CIS,size_psi_CIS))
do i = 1,n_state_CIS eigenvalues_CIS_dress_D_dt(1) = eigenvalues_cis(1) + dress_T_discon_array_CIS(1)
eigenvectors_CIS_dress_D_dt(1,1) = 1.d0
s_2_CIS_dress_D_dt = 0.d0
print*,'eigenvalues_CIS_dress_D_dt(i)= ',eigenvalues_CIS_dress_D_dt(1) + nuclear_repulsion
do i = 2, size_psi_CIS
eigenvectors_CIS_dress_D_dt(i,1) = 0.d0
enddo
do i = 2,n_state_CIS
call dress_by_doubles(eigenvalues_CIS(i),coefs_CIS(1,i),delta_H_matrix_doub,size_psi_CIS) !dressing of the Doubles call dress_by_doubles(eigenvalues_CIS(i),coefs_CIS(1,i),delta_H_matrix_doub,size_psi_CIS) !dressing of the Doubles
! delta_H_matrix_doub = 0.d0 ! delta_H_matrix_doub = 0.d0
@ -221,6 +228,9 @@
enddo enddo
delta_H_matrix_doub(j,j) += dress_T_discon_array_CIS(j) delta_H_matrix_doub(j,j) += dress_T_discon_array_CIS(j)
enddo enddo
do j = 2, size_psi_CIS
delta_H_matrix_doub(1,j) = 0.d0
enddo
double precision :: accu double precision :: accu
accu = 0.d0 accu = 0.d0
@ -258,9 +268,9 @@
call get_s2_u0(psi_CIS,eigenvectors_CIS_dress_D_dt(1,i),size_psi_CIS,size_psi_CIS,s2) call get_s2_u0(psi_CIS,eigenvectors_CIS_dress_D_dt(1,i),size_psi_CIS,size_psi_CIS,s2)
s_2_CIS_dress_D_dt(i) = s2 s_2_CIS_dress_D_dt(i) = s2
eigenvalues_CIS_dress_D_dt(i) = eigvalues(i_overlap) eigenvalues_CIS_dress_D_dt(i) = eigvalues(i_overlap)
print*,'eigenvalues_CIS_dress_D_dt(i)= ',eigenvalues_CIS_dress_D_dt(i) print*,'eigenvalues_CIS_dress_D_dt(i)= ',eigenvalues_CIS_dress_D_dt(i) + nuclear_repulsion
print*,'accu = ',accu print*,'Perturbative = ',accu+ nuclear_repulsion
print*,'eigenvalues_CIS = ',eigenvalues_CIS(i) print*,'eigenvalues_CIS = ',eigenvalues_CIS(i)+ nuclear_repulsion
enddo enddo
END_PROVIDER END_PROVIDER

3
src/Dets/H_apply.irp.f
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@ -23,7 +23,8 @@ BEGIN_PROVIDER [ logical, H_apply_buffer_allocated ]
if (.not.associated(H_apply_buffer)) then if (.not.associated(H_apply_buffer)) then
allocate(H_apply_buffer(0:nproc-1)) allocate(H_apply_buffer(0:nproc-1))
iproc = 0 iproc = 0
!$OMP PARALLEL PRIVATE(iproc) DEFAULT(SHARED) !$OMP PARALLEL PRIVATE(iproc) DEFAULT(NONE)
!$OMP SHARED(H_apply_buffer,N_int,sze,N_states)
!$ iproc = omp_get_thread_num() !$ iproc = omp_get_thread_num()
H_apply_buffer(iproc)%N_det = 0 H_apply_buffer(iproc)%N_det = 0
H_apply_buffer(iproc)%sze = sze H_apply_buffer(iproc)%sze = sze

18
src/Dets/H_apply_template.f
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@ -375,7 +375,7 @@ subroutine $subroutine($params_main)
$decls_main $decls_main
integer :: i_generator, nmax integer :: i_generator, nmax
double precision :: wall_0, wall_1, wall_2 double precision :: wall_0, wall_1
integer(omp_lock_kind) :: lck integer(omp_lock_kind) :: lck
integer(bit_kind), allocatable :: mask(:,:,:) integer(bit_kind), allocatable :: mask(:,:,:)
integer :: ispin, k integer :: ispin, k
@ -384,13 +384,13 @@ subroutine $subroutine($params_main)
PROVIDE psi_det_sorted_bit coef_hf_selector psi_det psi_coef H_apply_threshold ref_bitmask_energy PROVIDE psi_det_sorted_bit coef_hf_selector psi_det psi_coef H_apply_threshold ref_bitmask_energy
nmax = ( N_det_generators/nproc ) *nproc nmax = ( N_det_generators/nproc ) *nproc
call wall_time(wall_1) call wall_time(wall_0)
!$ call omp_init_lock(lck) !$ call omp_init_lock(lck)
IRP_IF I_LIKE_BUGS IRP_IF I_LIKE_BUGS
!$OMP PARALLEL DEFAULT(SHARED) & !$OMP PARALLEL DEFAULT(SHARED) &
!$OMP PRIVATE(i_generator,wall_2,ispin,k,mask) !$OMP PRIVATE(i_generator,wall_1,ispin,k,mask)
allocate( mask(N_int,2,6) ) allocate( mask(N_int,2,6) )
!$OMP DO SCHEDULE(dynamic,4) !$OMP DO SCHEDULE(dynamic,4)
do i_generator=1,nmax do i_generator=1,nmax
@ -435,10 +435,10 @@ IRP_IF I_LIKE_BUGS
i_generator $params_post) i_generator $params_post)
endif endif
!$ call omp_set_lock(lck) !$ call omp_set_lock(lck)
call wall_time(wall_2) call wall_time(wall_1)
$printout_always $printout_always
if (wall_2 - wall_0 > 2.d0) then if (wall_1 - wall_0 > 2.d0) then
wall_0 = wall_2 wall_0 = wall_1
$printout_now $printout_now
endif endif
!$ call omp_unset_lock(lck) !$ call omp_unset_lock(lck)
@ -496,10 +496,10 @@ IRP_ENDIF
mask(1,1,s_hole ), mask(1,1,s_part ), & mask(1,1,s_hole ), mask(1,1,s_part ), &
i_generator $params_post) i_generator $params_post)
endif endif
call wall_time(wall_2) call wall_time(wall_1)
$printout_always $printout_always
if (wall_2 - wall_0 > 2.d0) then if (wall_1 - wall_0 > 2.d0) then
wall_0 = wall_2 wall_0 = wall_1
$printout_now $printout_now
endif endif
enddo enddo

4
src/Full_CI/H_apply.irp.f
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@ -3,11 +3,11 @@ BEGIN_SHELL [ /usr/bin/env python ]
from generate_h_apply import * from generate_h_apply import *
s = H_apply("FCI") s = H_apply("FCI")
s.set_selection_pt2("epstein_nesbet") s.set_selection_pt2("epstein_nesbet_2x2")
print s print s
s = H_apply("FCI_PT2") s = H_apply("FCI_PT2")
s.set_perturbation("epstein_nesbet") s.set_perturbation("epstein_nesbet_2x2")
print s print s
END_SHELL END_SHELL

6
src/Full_CI/full_ci.irp.f
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@ -14,6 +14,10 @@ program cisd
! do while (maxval(abs(pt2(1:N_st))) > 1.d-4) ! do while (maxval(abs(pt2(1:N_st))) > 1.d-4)
do while (N_det < n_det_max_fci.and.maxval(abs(pt2(1:N_st))) > pt2_max) do while (N_det < n_det_max_fci.and.maxval(abs(pt2(1:N_st))) > pt2_max)
call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st) call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st)
if (N_det > n_det_max_fci) then
N_det = n_det_max_fci
touch N_det
endif
call diagonalize_CI call diagonalize_CI
call save_wavefunction call save_wavefunction
print *, 'N_det = ', N_det print *, 'N_det = ', N_det
@ -29,7 +33,7 @@ program cisd
N_det = min(n_det_max_fci,N_det) N_det = min(n_det_max_fci,N_det)
if(do_pt2_end)then if(do_pt2_end)then
threshold_selectors = 1.d0 threshold_selectors = 1.d0
threshold_generators = 0.99d0 threshold_generators = 0.999d0
touch N_det psi_det psi_coef touch N_det psi_det psi_coef
call diagonalize_CI call diagonalize_CI
call H_apply_FCI_PT2(pt2, norm_pert, H_pert_diag, N_st) call H_apply_FCI_PT2(pt2, norm_pert, H_pert_diag, N_st)