LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-10-02 06:20:59 +02:00
Code Issues Releases Wiki Activity

Indentation

Browse Source
This commit is contained in:
Anthony Scemama 2017-11-29 13:56:48 +01:00
parent 4a7a80679b
commit 2dea5ea1af
3 changed files with 512 additions and 511 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

20
src/Determinants/determinants.irp.f
View File

@ -218,7 +218,7 @@ END_PROVIDER
subroutine update_psi_average_norm_contrib(w)
implicit none
BEGIN_DOC
! Compute psi_average_norm_contrib for different state average weights w(:)
! Compute psi_average_norm_contrib for different state average weights w(:)
END_DOC
double precision, intent(in) :: w(N_states)
double precision :: w0(N_states), f
@ -281,7 +281,7 @@ END_PROVIDER
&BEGIN_PROVIDER [ integer, psi_det_sorted_order, (psi_det_size) ]
implicit none
BEGIN_DOC
! Wave function sorted by determinants contribution to the norm (state-averaged)
! Wave function sorted by determinants contribution to the norm (state-averaged)
!
! psi_det_sorted_order(i) -> k : index in psi_det
END_DOC
@ -395,7 +395,7 @@ end
BEGIN_DOC
! Max and min values of the coefficients
END_DOC
integer:: i
integer :: i
do i=1,N_states
psi_coef_min(i) = minval(psi_coef(:,i))
psi_coef_max(i) = maxval(psi_coef(:,i))
@ -475,7 +475,7 @@ subroutine save_wavefunction
implicit none
use bitmasks
BEGIN_DOC
! Save the wave function into the EZFIO file
! Save the wave function into the EZFIO file
END_DOC
if (mpi_master) then
call save_wavefunction_general(N_det,min(N_states,N_det),psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted)
@ -487,7 +487,7 @@ subroutine save_wavefunction_unsorted
implicit none
use bitmasks
BEGIN_DOC
! Save the wave function into the EZFIO file
! Save the wave function into the EZFIO file
END_DOC
if (mpi_master) then
call save_wavefunction_general(N_det,min(N_states,N_det),psi_det,size(psi_coef,1),psi_coef)
@ -497,7 +497,7 @@ end
subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
implicit none
BEGIN_DOC
! Save the wave function into the EZFIO file
! Save the wave function into the EZFIO file
END_DOC
use bitmasks
include 'constants.include.F'
@ -559,7 +559,7 @@ end
subroutine save_wavefunction_specified(ndet,nstates,psidet,psicoef,ndetsave,index_det_save)
implicit none
BEGIN_DOC
! Save the wave function into the EZFIO file
! Save the wave function into the EZFIO file
END_DOC
use bitmasks
integer, intent(in) :: ndet,nstates
@ -684,8 +684,8 @@ subroutine apply_excitation(det, exc, res, ok, Nint)
ok = .false.
degree = exc(0,1,1) + exc(0,1,2)
! call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
! INLINE
! call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
! INLINE
select case(degree)
case(2)
if (exc(0,1,1) == 2) then
@ -738,7 +738,7 @@ subroutine apply_excitation(det, exc, res, ok, Nint)
print *, "apply ex"
STOP
end select
! END INLINE
! END INLINE
res = det

2
src/MO_Basis/mos.irp.f
View File

@ -1,7 +1,7 @@
BEGIN_PROVIDER [ integer, mo_tot_num ]
implicit none
BEGIN_DOC
! Number of MOs
! Number of MOs
END_DOC
logical :: has

13
src/Nuclei/nuclei.irp.f
View File

@ -146,8 +146,9 @@ BEGIN_PROVIDER [ double precision, nuclear_repulsion ]
END_DOC
PROVIDE mpi_master nucl_coord nucl_charge nucl_num
IF (disk_access_nuclear_repulsion.EQ.'Read') THEN
LOGICAL :: has
if (disk_access_nuclear_repulsion.EQ.'Read') then
logical :: has
if (mpi_master) then
call ezfio_has_nuclei_nuclear_repulsion(has)
if (has) then
@ -168,7 +169,7 @@ BEGIN_PROVIDER [ double precision, nuclear_repulsion ]
IRP_ENDIF
ELSE
else
integer :: k,l
double precision :: Z12, r2, x(3)
@ -187,17 +188,17 @@ BEGIN_PROVIDER [ double precision, nuclear_repulsion ]
enddo
enddo
nuclear_repulsion *= 0.5d0
END IF
end if
call write_time(output_Nuclei)
call write_double(output_Nuclei,nuclear_repulsion, &
'Nuclear repulsion energy')
IF (disk_access_nuclear_repulsion.EQ.'Write') THEN
if (disk_access_nuclear_repulsion.EQ.'Write') then
if (mpi_master) then
call ezfio_set_nuclei_nuclear_repulsion(nuclear_repulsion)
endif
END IF
endif
END_PROVIDER
BEGIN_PROVIDER [ character*(128), element_name, (78)]