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do not read wf systematic

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This commit is contained in:
Manu 2014-06-27 10:16:40 +02:00
parent 985562b645
commit 23351d6896
2 changed files with 74 additions and 40 deletions
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108
src/Dets/determinants.irp.f
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@ -1,5 +1,13 @@
use bitmasks
BEGIN_PROVIDER [ logical, read_wf ]
implicit none
BEGIN_DOC
! If true, read the wave function from the EZFIO file
END_DOC
read_wf = .False.
END_PROVIDER
BEGIN_PROVIDER [ integer, N_states ]
implicit none
BEGIN_DOC
@ -25,18 +33,22 @@ BEGIN_PROVIDER [ integer, N_det ]
logical :: exists
character*64 :: label
PROVIDE ezfio_filename
call ezfio_has_determinants_n_det(exists)
if (exists) then
if (read_wf) then
call ezfio_has_determinants_n_det(exists)
if (exists) then
call ezfio_has_determinants_mo_label(exists)
if (exists) then
call ezfio_get_determinants_mo_label(label)
exists = (label == mo_label)
call ezfio_has_determinants_mo_label(exists)
if (exists) then
call ezfio_get_determinants_mo_label(label)
exists = (label == mo_label)
endif
endif
endif
endif
if (exists) then
call ezfio_get_determinants_n_det(N_det)
if (exists) then
call ezfio_get_determinants_n_det(N_det)
else
N_det = 1
endif
else
N_det = 1
endif
@ -56,7 +68,7 @@ BEGIN_PROVIDER [ integer, N_det_max_jacobi ]
if (exists) then
call ezfio_get_determinants_n_det_max_jacobi(N_det_max_jacobi)
else
N_det_max_jacobi = 10000
N_det_max_jacobi = 5000
endif
call write_int(output_dets,N_det_max_jacobi,'Lapack diagonalization up to')
ASSERT (N_det_max_jacobi > 0)
@ -91,29 +103,37 @@ BEGIN_PROVIDER [ integer(bit_kind), psi_det, (N_int,2,psi_det_size) ]
logical :: exists
character*64 :: label
call ezfio_has_determinants_N_int(exists)
if (exists) then
call ezfio_has_determinants_bit_kind(exists)
if (exists) then
call ezfio_has_determinants_N_det(exists)
if (read_wf) then
call ezfio_has_determinants_N_int(exists)
if (exists) then
call ezfio_has_determinants_N_states(exists)
call ezfio_has_determinants_bit_kind(exists)
if (exists) then
call ezfio_has_determinants_psi_det(exists)
call ezfio_has_determinants_N_det(exists)
if (exists) then
call ezfio_has_determinants_mo_label(exists)
call ezfio_has_determinants_N_states(exists)
if (exists) then
call ezfio_has_determinants_psi_det(exists)
if (exists) then
call ezfio_get_determinants_mo_label(label)
exists = (label == mo_label)
call ezfio_has_determinants_mo_label(exists)
if (exists) then
call ezfio_get_determinants_mo_label(label)
exists = (label == mo_label)
endif
endif
endif
endif
endif
endif
endif
endif
if (exists) then
call read_dets(psi_det,N_int,N_det)
if (exists) then
call read_dets(psi_det,N_int,N_det)
else
psi_det = 0_bit_kind
do i=1,N_int
psi_det(i,1,1) = HF_bitmask(i,1)
psi_det(i,2,1) = HF_bitmask(i,2)
enddo
endif
else
psi_det = 0_bit_kind
do i=1,N_int
@ -180,25 +200,35 @@ BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states) ]
double precision, allocatable :: psi_coef_read(:,:)
character*(64) :: label
call ezfio_has_determinants_psi_coef(exists)
if (exists) then
call ezfio_has_determinants_mo_label(exists)
if (read_wf) then
call ezfio_has_determinants_psi_coef(exists)
if (exists) then
call ezfio_get_determinants_mo_label(label)
exists = (label == mo_label)
call ezfio_has_determinants_mo_label(exists)
if (exists) then
call ezfio_get_determinants_mo_label(label)
exists = (label == mo_label)
endif
endif
endif
if (exists) then
allocate (psi_coef_read(N_det,N_states))
call ezfio_get_determinants_psi_coef(psi_coef_read)
do k=1,N_states
do i=1,N_det
psi_coef(i,k) = psi_coef_read(i,k)
if (exists) then
allocate (psi_coef_read(N_det,N_states))
call ezfio_get_determinants_psi_coef(psi_coef_read)
do k=1,N_states
do i=1,N_det
psi_coef(i,k) = psi_coef_read(i,k)
enddo
enddo
enddo
deallocate(psi_coef_read)
deallocate(psi_coef_read)
else
psi_coef = 0.d0
do i=1,N_states
psi_coef(i,i) = 1.d0
enddo
endif
else

6
src/Full_CI/full_ci.irp.f
View File

@ -11,7 +11,8 @@ program cisd
pt2 = 1.d0
diag_algorithm = "Lapack"
do while (maxval(abs(pt2(1:N_st))) > 1.d-5)
! do while (maxval(abs(pt2(1:N_st))) > 1.d-4)
do while (N_det < 10000)
call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st)
call diagonalize_CI
call save_wavefunction
@ -25,6 +26,9 @@ program cisd
exit
endif
enddo
N_det = 10000
touch N_det psi_det psi_coef
call diagonalize_CI
call H_apply_FCI_PT2(pt2, norm_pert, H_pert_diag, N_st)
print *, 'Final step'