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quantum_package
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Solved problem with lowercases

This commit is contained in:
Anthony Scemama 2015-04-07 10:25:39 +02:00
parent 9b2324ae51
commit dcd9310033
4 changed files with 15 additions and 24 deletions
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6
data/ezfio_defaults/determinants.ezfio_default
View File

@ -4,6 +4,6 @@ determinants
n_det_max_jacobi 1000
threshold_generators 0.99
threshold_selectors 0.999
read_wf False
s2_eig False
only_single_double_dm False
read_wf false
s2_eig false
only_single_double_dm false

16
data/ezfio_defaults/q_package.ezfio_default
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@ -2,24 +2,14 @@ cis_dressed
n_state_cis 10
n_core_cis 0
n_act_cis mo_basis_mo_tot_num
mp2_dressing False
mp2_dressing false
standard_doubles True
en_2_2 False
determinants
n_states 1
n_states_diag determinants_n_states
n_det_max_jacobi 1000
threshold_generators 0.99
threshold_selectors 0.999
read_wf False
s2_eig False
only_single_double_dm False
en_2_2 false
all_singles
n_det_max_fci 50000
pt2_max 1.e-8
do_pt2_end False
do_pt2_end false
cassd
n_det_max_cassd 10000

2
scripts/ezfio_with_default.py
View File

@ -121,6 +121,8 @@ END_PROVIDER
v = buffer[1]
name = self.name
try:
true = True
false = False
v_eval = eval(v)
if type(v_eval) == bool:
v = '.%s.'%(v)

15
src/MRCC/mrcc.irp.f
View File

@ -12,7 +12,6 @@ subroutine run
print *, N_det_cas
print *, N_det_sd
! call update_generators
integer :: i
print *, 'CAS'
print *, '==='
@ -21,13 +20,13 @@ subroutine run
call debug_det(psi_cas(1,1,i),N_int)
enddo
! print *, 'SD'
! print *, '=='
! do i=1,N_det_sd
! print *, psi_sd_coefs(i,:)
! call debug_det(psi_sd(1,1,i),N_int)
! enddo
!
print *, 'SD'
print *, '=='
do i=1,N_det_sd
print *, psi_sd_coefs(i,:)
call debug_det(psi_sd(1,1,i),N_int)
enddo
print *, 'MRCC'
print *, '===='
print *, ci_energy(:)