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Updated bitmasks when the number of MOs is < ao_num

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This commit is contained in:
Anthony Scemama 2015-12-09 21:21:03 +01:00
parent 53ba951186
commit 9661db8cf8
4 changed files with 41 additions and 8 deletions
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1
config/ifort.cfg
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@ -52,6 +52,7 @@ FCFLAGS : -xSSE4.2 -O2 -ip -ftz
[DEBUG]
FC : -g -traceback
FCFLAGS : -xSSE2 -C -fpe0
IRPF90_FLAGS : --openmp
# OpenMP flags
#################

40
src/Bitmask/bitmasks.irp.f
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@ -141,6 +141,19 @@ BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask_restart, (N_int,2,6,N_gen
enddo
endif
integer :: i
do k=1,N_generators_bitmask
do ispin=1,2
do i=1,N_int
generators_bitmask_restart(i,ispin,s_hole ,k) = iand(full_ijkl_bitmask(i,d_hole1),generators_bitmask_restart(i,ispin,s_hole,k) )
generators_bitmask_restart(i,ispin,s_part ,k) = iand(full_ijkl_bitmask(i,d_part1),generators_bitmask_restart(i,ispin,s_part,k) )
generators_bitmask_restart(i,ispin,d_hole1,k) = iand(full_ijkl_bitmask(i,d_hole1),generators_bitmask_restart(i,ispin,d_hole1,k) )
generators_bitmask_restart(i,ispin,d_part1,k) = iand(full_ijkl_bitmask(i,d_part1),generators_bitmask_restart(i,ispin,d_part1,k) )
generators_bitmask_restart(i,ispin,d_hole2,k) = iand(full_ijkl_bitmask(i,d_hole2),generators_bitmask_restart(i,ispin,d_hole2,k) )
generators_bitmask_restart(i,ispin,d_part2,k) = iand(full_ijkl_bitmask(i,d_part2),generators_bitmask_restart(i,ispin,d_part2,k) )
enddo
enddo
enddo
END_PROVIDER
@ -172,7 +185,7 @@ BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask, (N_int,2,6,N_generators_
if (exists) then
call ezfio_get_bitmasks_generators(generators_bitmask)
else
integer :: k, ispin
integer :: k, ispin, i
do k=1,N_generators_bitmask
do ispin=1,2
generators_bitmask(:,ispin,s_hole ,k) = full_ijkl_bitmask(:,d_hole1)
@ -185,6 +198,18 @@ BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask, (N_int,2,6,N_generators_
enddo
endif
do k=1,N_generators_bitmask
do ispin=1,2
do i=1,N_int
generators_bitmask(i,ispin,s_hole ,k) = iand(full_ijkl_bitmask(i,d_hole1),generators_bitmask(i,ispin,s_hole,k) )
generators_bitmask(i,ispin,s_part ,k) = iand(full_ijkl_bitmask(i,d_part1),generators_bitmask(i,ispin,s_part,k) )
generators_bitmask(i,ispin,d_hole1,k) = iand(full_ijkl_bitmask(i,d_hole1),generators_bitmask(i,ispin,d_hole1,k) )
generators_bitmask(i,ispin,d_part1,k) = iand(full_ijkl_bitmask(i,d_part1),generators_bitmask(i,ispin,d_part1,k) )
generators_bitmask(i,ispin,d_hole2,k) = iand(full_ijkl_bitmask(i,d_hole2),generators_bitmask(i,ispin,d_hole2,k) )
generators_bitmask(i,ispin,d_part2,k) = iand(full_ijkl_bitmask(i,d_part2),generators_bitmask(i,ispin,d_part2,k) )
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer, N_cas_bitmask ]
@ -223,7 +248,7 @@ BEGIN_PROVIDER [ integer(bit_kind), cas_bitmask, (N_int,2,N_cas_bitmask) ]
! Bitmasks for CAS reference determinants. (N_int, alpha/beta, CAS reference)
END_DOC
logical :: exists
integer :: i,i_part,i_gen,j
integer :: i,i_part,i_gen,j,k
PROVIDE ezfio_filename
call ezfio_has_bitmasks_cas(exists)
@ -240,14 +265,21 @@ BEGIN_PROVIDER [ integer(bit_kind), cas_bitmask, (N_int,2,N_cas_bitmask) ]
else
i_part = 2
i_gen = 1
do j = 1, N_cas_bitmask
do i = 1, N_int
do j=1, N_cas_bitmask
do i=1, N_int
cas_bitmask(i,1,j) = generators_bitmask_restart(i,1,i_part,i_gen)
cas_bitmask(i,2,j) = generators_bitmask_restart(i,2,i_part,i_gen)
enddo
enddo
endif
endif
do i=1,N_cas_bitmask
do j = 1, N_cas_bitmask
do k=1,N_int
cas_bitmask(k,j,i) = iand(cas_bitmask(k,j,i),full_ijkl_bitmask(k,j))
enddo
enddo
enddo
END_PROVIDER

4
src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f
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@ -24,7 +24,7 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
double precision :: cpu_1, cpu_2, wall_1, wall_2, wall_0
integer :: thread_num
!$ integer :: omp_get_thread_num
integer :: omp_get_thread_num
ao_pseudo_integral_local = 0.d0
@ -118,7 +118,7 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
integer :: power_A(3),power_B(3)
integer :: i,j,k,l,n_pt_in,m
double precision :: Vloc, Vpseudo
!$ integer :: omp_get_thread_num
integer :: omp_get_thread_num
double precision :: cpu_1, cpu_2, wall_1, wall_2, wall_0
integer :: thread_num

4
src/Utils/LinearAlgebra.irp.f
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@ -79,7 +79,7 @@ subroutine ortho_canonical(overlap,LDA,N,C,LDC,m)
m=n
do i=1,n
if ( D(i) >= 1.d-4 ) then
if ( D(i) >= 1.d-6 ) then
D(i) = 1.d0/dsqrt(D(i))
else
m = i-1
@ -151,7 +151,7 @@ subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m)
!$OMP DO
do i=1,n
if ( D(i) < 1.d-5 ) then
if ( D(i) < 1.d-6 ) then
D(i) = 0.d0
else
D(i) = 1.d0/dsqrt(D(i))