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cf3b4fe449 ... 0ac591c407

Author SHA1 Message Date
Anthony Scemama
0ac591c407 Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama 2021-06-27 15:53:37 +02:00
Anthony Scemama
08e59877d0 Forgot file 2021-06-27 15:53:27 +02:00
Anthony Scemama
7b0815354d Fixed qmc_e_curve 2021-06-27 15:22:17 +02:00
2 changed files with 32 additions and 18 deletions
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30
devel/qmcchem/qmc_e_curve2.irp.f
View File

@ -4,6 +4,7 @@ program e_curve
integer :: i,j,k, kk, nab, m, l
double precision :: norm, E, hij, num, ci, cj
double precision :: e_0(N_states)
double precision, allocatable :: psi_save(:)
PROVIDE mo_two_e_integrals_in_map mo_one_e_integrals
if (.not.read_wf) then
@ -23,38 +24,31 @@ program e_curve
double precision :: thresh
integer(bit_kind), allocatable :: det_i(:,:), det_j(:,:)
thresh = 1.d-10
integer :: n_det_prime
nab = n_det_alpha_unique+n_det_beta_unique
allocate(psi_save(1:N_det))
psi_save(1:N_det) = psi_coef(1:N_det,1)
do while (thresh < 1.d0)
norm = 0.d0
n_det_prime = n_det
do k=1,n_det
psi_coef(k,1) = psi_save(k)
if (dabs(psi_coef(k,1)) < thresh) then
psi_coef(k,1) = 0.d0
n_det_prime -= 1
endif
norm = norm + psi_coef(k,1)**2
enddo
TOUCH psi_coef
TOUCH psi_coef psi_det
norm = norm/dsqrt(norm)
psi_coef(:,1) = psi_coef(:,1)/norm
psi_coef(1:N_det,1) = psi_coef_sorted(1:N_det,1)
psi_det(1:N_int,1:2,1:N_det) = psi_det_sorted(1:N_int,1:2,1:N_det)
do k=1,n_det
if (psi_coef(k,1) == 0.d0) then
exit
endif
enddo
n_det = k-1
TOUCH n_det psi_coef psi_det
E = psi_energy(1)
j = n_det_alpha_unique+n_det_beta_unique
call u_0_H_u_0(E,psi_coef,n_det,psi_det,N_int,1,size(psi_coef,1))
print '(E9.1,2X,I8,2X,F10.2,2X,F10.8,2X,F15.10)', thresh, n_det, &
dble( elec_alpha_num**3 + elec_alpha_num**2 * (nab-1) ) / &
dble( elec_alpha_num**3 + elec_alpha_num**2 * (nab-j)), norm, &
psi_energy(1)
print '(E9.1,2X,I8,2X,2X,F10.8,2X,F15.10)', thresh, n_det_prime, &
norm, E
thresh = thresh * dsqrt(10.d0)
enddo
print *, '=========================================================='

20
devel/trexio/trexio_file.irp.f Normal file
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@ -0,0 +1,20 @@
BEGIN_PROVIDER [ character*(1024), trexio_filename ]
implicit none
BEGIN_DOC
! Name of the TREXIO file
END_DOC
character*(1024) :: prefix
trexio_filename = trexio_file
if (trexio_file == 'None') then
prefix = trim(ezfio_work_dir)//trim(ezfio_filename)
if (backend == 0) then
trexio_filename = trim(prefix)//'.h5'
else if (backend == 1) then
trexio_filename = trim(prefix)
endif
endif
END_PROVIDER