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mirror of https://github.com/LCPQ/quantum_package synced 2025-01-03 10:05:57 +01:00

Fixing travis

This commit is contained in:
Anthony Scemama 2017-06-07 21:56:46 +02:00
parent c49720fdae
commit df92bd52e4
4 changed files with 88 additions and 97 deletions

View File

@ -471,6 +471,7 @@ end subroutine
end if
norm_left -= pt2_weight(i)
end do
first_det_of_comb = max(1,first_det_of_comb)
call write_int(6, first_det_of_comb-1, 'Size of deterministic set')
comb_step = (1d0 - pt2_cweight(first_det_of_comb-1)) * comb_step

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@ -2,7 +2,7 @@
type: Threshold
doc: Threshold on the magnitude of the smallest eigenvalues of the overlap matrix in the AO basis
interface: ezfio,provider,ocaml
default: 1.e-6
default: 1.e-5
[max_dim_diis]
type: integer

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@ -11,7 +11,7 @@
double precision, allocatable :: work(:), F(:,:), S(:,:)
allocate( F(mo_tot_num_align,mo_tot_num) )
allocate( F(mo_tot_num,mo_tot_num) )
do j=1,mo_tot_num
do i=1,mo_tot_num
F(i,j) = Fock_matrix_mo(i,j)
@ -83,12 +83,6 @@
if (info /= 0) then
info = 0
do j=1,mo_tot_num
do i=1,mo_tot_num
F(i,j) = Fock_matrix_mo(i,j)
enddo
enddo
call dsyev( 'V', 'L', mo_tot_num, F, &
size(F,1), diagonal_Fock_matrix_mo, &
work, lwork, info)

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@ -110,10 +110,6 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_gen
allocate(idx_alpha(0:psi_det_size), degree_alpha(psi_det_size))
call create_minilist_find_previous(key_mask, psi_det_generators, miniList, i_generator-1, N_miniList, fullMatch, Nint)
! if(fullMatch) then
! return
! end if
allocate(ptr_microlist(0:mo_tot_num*2+1), &
N_microlist(0:mo_tot_num*2) )
allocate( microlist(Nint,2,N_minilist*4), &
@ -141,7 +137,7 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_gen
if(N_minilist == 0) return
if(key_mask(1,1) /= 0) then !!!!!!!!!!! PAS GENERAL !!!!!!!!!
if(sum(abs(key_mask(1:N_int,1))) /= 0)
allocate(microlist_zero(Nint,2,N_minilist), idx_microlist_zero(N_minilist))
allocate( microlist(Nint,2,N_minilist*4), &