PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-21 20:52:28 +02:00
Code Releases Activity

fixed compilation bugs

Browse Source
This commit is contained in:
Emmanuel Giner 2019-07-05 13:36:53 +02:00
parent fd118fcc75
commit 25b20651ba
2 changed files with 12 additions and 11 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

16
src/cipsi/selection.irp.f
View File

@ -653,8 +653,8 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
logical, external :: detEq
double precision, allocatable :: values(:)
integer, allocatable :: keys(:,;)
integer, :: nkeys
integer, allocatable :: keys(:,:)
integer :: nkeys
if(sp == 3) then
@ -795,11 +795,11 @@ subroutine fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fo
logical, external :: detEq
double precision, allocatable :: values(:)
integer, allocatable :: keys(:,;)
integer, :: nkeys
integer :: sze_buffer
sze_buffer = 5 * mo_num ** 2
allocate(keys(4,sze_buffer),values(sze_buffer))
integer, allocatable :: keys(:,:)
integer :: nkeys
integer :: sze_buff
sze_buff = 5 * mo_num ** 2
allocate(keys(4,sze_buff),values(sze_buff))
nkeys = 0
if(sp == 3) then
s1 = 1
@ -889,7 +889,7 @@ subroutine fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fo
coef(istate) = e_pert / alpha_h_psi
pt2(istate) = pt2(istate) + e_pert
variance(istate) = variance(istate) + alpha_h_psi * alpha_h_psi
norm(istate) = norm(istate) + coef * coef
norm(istate) = norm(istate) + coef(istate) * coef(istate)
if (weight_selection /= 5) then
! Energy selection

7
src/cipsi/update_2rdm.irp.f
View File

@ -2,11 +2,12 @@ use bitmasks
subroutine give_2rdm_pert_contrib(det,coef,psi_det_connection,psi_coef_connection,n_det_connection,nkeys,keys,values,sze_buff)
implicit none
integer, intent(in) :: n_det_connection,nkeys,sze_buff
integer, intent(in) :: n_det_connection,nkeys
double precision, intent(in) :: coef(N_states)
integer(bit_kind), intent(in) :: det(N_int,2)
integer(bit_kind), intent(in) :: psi_det_connection(N_int,2,n_det_connection)
integer, intent(in) :: keys(4,sze_buff)
double precision, intent(in) :: values(sze_buff)
double precision, intent(in) :: psi_coef_connection(n_det_connection, N_states)
integer, intent(inout) :: keys(4,sze_buff),sze_buff
double precision, intent(inout) :: values(sze_buff)
end