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Code Releases Activity

Cleaning in bitmasks

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This commit is contained in:
Anthony Scemama 2019-07-02 10:20:20 +02:00
parent e42a4d8fc5
commit e69b2d6b25
3 changed files with 766 additions and 661 deletions
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817
src/bitmask/bitmasks.irp.f
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@ -11,7 +11,7 @@ BEGIN_PROVIDER [ integer, N_int ]
if (N_int > N_int_max) then if (N_int > N_int_max) then
stop 'N_int > N_int_max' stop 'N_int > N_int_max'
endif endif
END_PROVIDER END_PROVIDER
@ -20,7 +20,7 @@ BEGIN_PROVIDER [ integer(bit_kind), full_ijkl_bitmask, (N_int) ]
BEGIN_DOC BEGIN_DOC
! Bitmask to include all possible MOs ! Bitmask to include all possible MOs
END_DOC END_DOC
integer :: i,j,k integer :: i,j,k
k=0 k=0
do j=1,N_int do j=1,N_int
@ -37,34 +37,34 @@ END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), full_ijkl_bitmask_4, (N_int,4) ] BEGIN_PROVIDER [ integer(bit_kind), full_ijkl_bitmask_4, (N_int,4) ]
implicit none implicit none
integer :: i integer :: i
do i=1,N_int do i=1,N_int
full_ijkl_bitmask_4(i,1) = full_ijkl_bitmask(i) full_ijkl_bitmask_4(i,1) = full_ijkl_bitmask(i)
full_ijkl_bitmask_4(i,2) = full_ijkl_bitmask(i) full_ijkl_bitmask_4(i,2) = full_ijkl_bitmask(i)
full_ijkl_bitmask_4(i,3) = full_ijkl_bitmask(i) full_ijkl_bitmask_4(i,3) = full_ijkl_bitmask(i)
full_ijkl_bitmask_4(i,4) = full_ijkl_bitmask(i) full_ijkl_bitmask_4(i,4) = full_ijkl_bitmask(i)
enddo enddo
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), core_inact_act_bitmask_4, (N_int,4) ] BEGIN_PROVIDER [ integer(bit_kind), core_inact_act_bitmask_4, (N_int,4) ]
implicit none implicit none
integer :: i integer :: i
do i=1,N_int do i=1,N_int
core_inact_act_bitmask_4(i,1) = reunion_of_core_inact_act_bitmask(i,1) core_inact_act_bitmask_4(i,1) = reunion_of_core_inact_act_bitmask(i,1)
core_inact_act_bitmask_4(i,2) = reunion_of_core_inact_act_bitmask(i,1) core_inact_act_bitmask_4(i,2) = reunion_of_core_inact_act_bitmask(i,1)
core_inact_act_bitmask_4(i,3) = reunion_of_core_inact_act_bitmask(i,1) core_inact_act_bitmask_4(i,3) = reunion_of_core_inact_act_bitmask(i,1)
core_inact_act_bitmask_4(i,4) = reunion_of_core_inact_act_bitmask(i,1) core_inact_act_bitmask_4(i,4) = reunion_of_core_inact_act_bitmask(i,1)
enddo enddo
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), virt_bitmask_4, (N_int,4) ] BEGIN_PROVIDER [ integer(bit_kind), virt_bitmask_4, (N_int,4) ]
implicit none implicit none
integer :: i integer :: i
do i=1,N_int do i=1,N_int
virt_bitmask_4(i,1) = virt_bitmask(i,1) virt_bitmask_4(i,1) = virt_bitmask(i,1)
virt_bitmask_4(i,2) = virt_bitmask(i,1) virt_bitmask_4(i,2) = virt_bitmask(i,1)
virt_bitmask_4(i,3) = virt_bitmask(i,1) virt_bitmask_4(i,3) = virt_bitmask(i,1)
virt_bitmask_4(i,4) = virt_bitmask(i,1) virt_bitmask_4(i,4) = virt_bitmask(i,1)
enddo enddo
END_PROVIDER END_PROVIDER
@ -78,491 +78,480 @@ BEGIN_PROVIDER [ integer(bit_kind), HF_bitmask, (N_int,2)]
END_DOC END_DOC
integer :: i,j,n integer :: i,j,n
integer :: occ(elec_alpha_num) integer :: occ(elec_alpha_num)
HF_bitmask = 0_bit_kind HF_bitmask = 0_bit_kind
do i=1,elec_alpha_num do i=1,elec_alpha_num
occ(i) = i occ(i) = i
enddo enddo
call list_to_bitstring( HF_bitmask(1,1), occ, elec_alpha_num, N_int) call list_to_bitstring( HF_bitmask(1,1), occ, elec_alpha_num, N_int)
! elec_alpha_num <= elec_beta_num, so occ is already OK. ! elec_alpha_num <= elec_beta_num, so occ is already OK.
call list_to_bitstring( HF_bitmask(1,2), occ, elec_beta_num, N_int) call list_to_bitstring( HF_bitmask(1,2), occ, elec_beta_num, N_int)
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), ref_bitmask, (N_int,2)] BEGIN_PROVIDER [ integer(bit_kind), ref_bitmask, (N_int,2)]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Reference bit mask, used in Slater rules, chosen as Hartree-Fock bitmask ! Reference bit mask, used in Slater rules, chosen as Hartree-Fock bitmask
END_DOC END_DOC
ref_bitmask = HF_bitmask ref_bitmask = HF_bitmask
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer, N_generators_bitmask ] BEGIN_PROVIDER [ integer, N_generators_bitmask ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Number of bitmasks for generators ! Number of bitmasks for generators
END_DOC END_DOC
logical :: exists logical :: exists
PROVIDE ezfio_filename N_int PROVIDE ezfio_filename N_int
if (mpi_master) then if (mpi_master) then
call ezfio_has_bitmasks_N_mask_gen(exists) call ezfio_has_bitmasks_N_mask_gen(exists)
if (exists) then if (exists) then
call ezfio_get_bitmasks_N_mask_gen(N_generators_bitmask) call ezfio_get_bitmasks_N_mask_gen(N_generators_bitmask)
integer :: N_int_check integer :: N_int_check
integer :: bit_kind_check integer :: bit_kind_check
call ezfio_get_bitmasks_bit_kind(bit_kind_check) call ezfio_get_bitmasks_bit_kind(bit_kind_check)
if (bit_kind_check /= bit_kind) then if (bit_kind_check /= bit_kind) then
print *, bit_kind_check, bit_kind print *, bit_kind_check, bit_kind
print *, 'Error: bit_kind is not correct in EZFIO file' print *, 'Error: bit_kind is not correct in EZFIO file'
endif
call ezfio_get_bitmasks_N_int(N_int_check)
if (N_int_check /= N_int) then
print *, N_int_check, N_int
print *, 'Error: N_int is not correct in EZFIO file'
endif
else
N_generators_bitmask = 1
endif endif
call ezfio_get_bitmasks_N_int(N_int_check) ASSERT (N_generators_bitmask > 0)
if (N_int_check /= N_int) then call write_int(6,N_generators_bitmask,'N_generators_bitmask')
print *, N_int_check, N_int
print *, 'Error: N_int is not correct in EZFIO file'
endif
else
N_generators_bitmask = 1
endif endif
ASSERT (N_generators_bitmask > 0)
call write_int(6,N_generators_bitmask,'N_generators_bitmask')
endif
IRP_IF MPI_DEBUG IRP_IF MPI_DEBUG
print *, irp_here, mpi_rank print *, irp_here, mpi_rank
call MPI_BARRIER(MPI_COMM_WORLD, ierr) call MPI_BARRIER(MPI_COMM_WORLD, ierr)
IRP_ENDIF IRP_ENDIF
IRP_IF MPI IRP_IF MPI
include 'mpif.h' include 'mpif.h'
integer :: ierr integer :: ierr
call MPI_BCAST( N_generators_bitmask, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr) call MPI_BCAST( N_generators_bitmask, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then if (ierr /= MPI_SUCCESS) then
stop 'Unable to read N_generators_bitmask with MPI' stop 'Unable to read N_generators_bitmask with MPI'
endif endif
IRP_ENDIF IRP_ENDIF
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer, N_generators_bitmask_restart ] BEGIN_PROVIDER [ integer, N_generators_bitmask_restart ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Number of bitmasks for generators ! Number of bitmasks for generators
END_DOC END_DOC
logical :: exists logical :: exists
PROVIDE ezfio_filename N_int PROVIDE ezfio_filename N_int
if (mpi_master) then if (mpi_master) then
call ezfio_has_bitmasks_N_mask_gen(exists) call ezfio_has_bitmasks_N_mask_gen(exists)
if (exists) then if (exists) then
call ezfio_get_bitmasks_N_mask_gen(N_generators_bitmask_restart) call ezfio_get_bitmasks_N_mask_gen(N_generators_bitmask_restart)
integer :: N_int_check integer :: N_int_check
integer :: bit_kind_check integer :: bit_kind_check
call ezfio_get_bitmasks_bit_kind(bit_kind_check) call ezfio_get_bitmasks_bit_kind(bit_kind_check)
if (bit_kind_check /= bit_kind) then if (bit_kind_check /= bit_kind) then
print *, bit_kind_check, bit_kind print *, bit_kind_check, bit_kind
print *, 'Error: bit_kind is not correct in EZFIO file' print *, 'Error: bit_kind is not correct in EZFIO file'
endif
call ezfio_get_bitmasks_N_int(N_int_check)
if (N_int_check /= N_int) then
print *, N_int_check, N_int
print *, 'Error: N_int is not correct in EZFIO file'
endif
else
N_generators_bitmask_restart = 1
endif endif
call ezfio_get_bitmasks_N_int(N_int_check) ASSERT (N_generators_bitmask_restart > 0)
if (N_int_check /= N_int) then call write_int(6,N_generators_bitmask_restart,'N_generators_bitmask_restart')
print *, N_int_check, N_int
print *, 'Error: N_int is not correct in EZFIO file'
endif
else
N_generators_bitmask_restart = 1
endif endif
ASSERT (N_generators_bitmask_restart > 0)
call write_int(6,N_generators_bitmask_restart,'N_generators_bitmask_restart')
endif
IRP_IF MPI_DEBUG IRP_IF MPI_DEBUG
print *, irp_here, mpi_rank print *, irp_here, mpi_rank
call MPI_BARRIER(MPI_COMM_WORLD, ierr) call MPI_BARRIER(MPI_COMM_WORLD, ierr)
IRP_ENDIF IRP_ENDIF
IRP_IF MPI IRP_IF MPI
include 'mpif.h' include 'mpif.h'
integer :: ierr integer :: ierr
call MPI_BCAST( N_generators_bitmask_restart, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr) call MPI_BCAST( N_generators_bitmask_restart, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then if (ierr /= MPI_SUCCESS) then
stop 'Unable to read N_generators_bitmask_restart with MPI' stop 'Unable to read N_generators_bitmask_restart with MPI'
endif endif
IRP_ENDIF IRP_ENDIF
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask_restart, (N_int,2,6,N_generators_bitmask_restart) ] BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask_restart, (N_int,2,6,N_generators_bitmask_restart) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Bitmasks for generator determinants. ! Bitmasks for generator determinants.
! (N_int, alpha/beta, hole/particle, generator). ! (N_int, alpha/beta, hole/particle, generator).
! !
! 3rd index is : ! 3rd index is :
! !
! * 1 : hole for single exc ! * 1 : hole for single exc
! !
! * 2 : particle for single exc ! * 2 : particle for single exc
! !
! * 3 : hole for 1st exc of double ! * 3 : hole for 1st exc of double
! !
! * 4 : particle for 1st exc of double ! * 4 : particle for 1st exc of double
! !
! * 5 : hole for 2nd exc of double ! * 5 : hole for 2nd exc of double
! !
! * 6 : particle for 2nd exc of double ! * 6 : particle for 2nd exc of double
! !
END_DOC END_DOC
logical :: exists logical :: exists
PROVIDE ezfio_filename full_ijkl_bitmask N_generators_bitmask N_int PROVIDE ezfio_filename full_ijkl_bitmask N_generators_bitmask N_int
PROVIDE generators_bitmask_restart PROVIDE generators_bitmask_restart
if (mpi_master) then if (mpi_master) then
call ezfio_has_bitmasks_generators(exists) call ezfio_has_bitmasks_generators(exists)
if (exists) then if (exists) then
call ezfio_get_bitmasks_generators(generators_bitmask_restart) call ezfio_get_bitmasks_generators(generators_bitmask_restart)
else else
integer :: k, ispin integer :: k, ispin
do k=1,N_generators_bitmask
do ispin=1,2
do i=1,N_int
generators_bitmask_restart(i,ispin,s_hole ,k) = full_ijkl_bitmask(i)
generators_bitmask_restart(i,ispin,s_part ,k) = full_ijkl_bitmask(i)
generators_bitmask_restart(i,ispin,d_hole1,k) = full_ijkl_bitmask(i)
generators_bitmask_restart(i,ispin,d_part1,k) = full_ijkl_bitmask(i)
generators_bitmask_restart(i,ispin,d_hole2,k) = full_ijkl_bitmask(i)
generators_bitmask_restart(i,ispin,d_part2,k) = full_ijkl_bitmask(i)
enddo
enddo
enddo
endif
integer :: i
do k=1,N_generators_bitmask do k=1,N_generators_bitmask
do ispin=1,2 do ispin=1,2
do i=1,N_int do i=1,N_int
generators_bitmask_restart(i,ispin,s_hole ,k) = full_ijkl_bitmask(i) generators_bitmask_restart(i,ispin,s_hole ,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,s_hole,k) )
generators_bitmask_restart(i,ispin,s_part ,k) = full_ijkl_bitmask(i) generators_bitmask_restart(i,ispin,s_part ,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,s_part,k) )
generators_bitmask_restart(i,ispin,d_hole1,k) = full_ijkl_bitmask(i) generators_bitmask_restart(i,ispin,d_hole1,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,d_hole1,k) )
generators_bitmask_restart(i,ispin,d_part1,k) = full_ijkl_bitmask(i) generators_bitmask_restart(i,ispin,d_part1,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,d_part1,k) )
generators_bitmask_restart(i,ispin,d_hole2,k) = full_ijkl_bitmask(i) generators_bitmask_restart(i,ispin,d_hole2,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,d_hole2,k) )
generators_bitmask_restart(i,ispin,d_part2,k) = full_ijkl_bitmask(i) generators_bitmask_restart(i,ispin,d_part2,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,d_part2,k) )
enddo enddo
enddo enddo
enddo enddo
endif 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),generators_bitmask_restart(i,ispin,s_hole,k) )
generators_bitmask_restart(i,ispin,s_part ,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,s_part,k) )
generators_bitmask_restart(i,ispin,d_hole1,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,d_hole1,k) )
generators_bitmask_restart(i,ispin,d_part1,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,d_part1,k) )
generators_bitmask_restart(i,ispin,d_hole2,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,d_hole2,k) )
generators_bitmask_restart(i,ispin,d_part2,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,d_part2,k) )
enddo
enddo
enddo
endif
IRP_IF MPI_DEBUG IRP_IF MPI_DEBUG
print *, irp_here, mpi_rank print *, irp_here, mpi_rank
call MPI_BARRIER(MPI_COMM_WORLD, ierr) call MPI_BARRIER(MPI_COMM_WORLD, ierr)
IRP_ENDIF IRP_ENDIF
IRP_IF MPI IRP_IF MPI
include 'mpif.h' include 'mpif.h'
integer :: ierr integer :: ierr
call MPI_BCAST( generators_bitmask_restart, N_int*2*6*N_generators_bitmask_restart, MPI_BIT_KIND, 0, MPI_COMM_WORLD, ierr) call MPI_BCAST( generators_bitmask_restart, N_int*2*6*N_generators_bitmask_restart, MPI_BIT_KIND, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then if (ierr /= MPI_SUCCESS) then
stop 'Unable to read generators_bitmask_restart with MPI' stop 'Unable to read generators_bitmask_restart with MPI'
endif endif
IRP_ENDIF IRP_ENDIF
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask, (N_int,2,6,N_generators_bitmask) ] BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask, (N_int,2,6,N_generators_bitmask) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Bitmasks for generator determinants. ! Bitmasks for generator determinants.
! (N_int, alpha/beta, hole/particle, generator). ! (N_int, alpha/beta, hole/particle, generator).
! !
! 3rd index is : ! 3rd index is :
! !
! * 1 : hole for single exc ! * 1 : hole for single exc
! !
! * 2 : particle for single exc ! * 2 : particle for single exc
! !
! * 3 : hole for 1st exc of double ! * 3 : hole for 1st exc of double
! !
! * 4 : particle for 1st exc of double ! * 4 : particle for 1st exc of double
! !
! * 5 : hole for 2nd exc of double ! * 5 : hole for 2nd exc of double
! !
! * 6 : particle for 2nd exc of double ! * 6 : particle for 2nd exc of double
! !
END_DOC END_DOC
logical :: exists logical :: exists
PROVIDE ezfio_filename full_ijkl_bitmask N_generators_bitmask PROVIDE ezfio_filename full_ijkl_bitmask N_generators_bitmask
if (mpi_master) then if (mpi_master) then
call ezfio_has_bitmasks_generators(exists) call ezfio_has_bitmasks_generators(exists)
if (exists) then if (exists) then
call ezfio_get_bitmasks_generators(generators_bitmask) call ezfio_get_bitmasks_generators(generators_bitmask)
else else
integer :: k, ispin, i integer :: k, ispin, i
do k=1,N_generators_bitmask do k=1,N_generators_bitmask
do ispin=1,2 do ispin=1,2
do i=1,N_int do i=1,N_int
generators_bitmask(i,ispin,s_hole ,k) = full_ijkl_bitmask(i) generators_bitmask(i,ispin,s_hole ,k) = full_ijkl_bitmask(i)
generators_bitmask(i,ispin,s_part ,k) = full_ijkl_bitmask(i) generators_bitmask(i,ispin,s_part ,k) = full_ijkl_bitmask(i)
generators_bitmask(i,ispin,d_hole1,k) = full_ijkl_bitmask(i) generators_bitmask(i,ispin,d_hole1,k) = full_ijkl_bitmask(i)
generators_bitmask(i,ispin,d_part1,k) = full_ijkl_bitmask(i) generators_bitmask(i,ispin,d_part1,k) = full_ijkl_bitmask(i)
generators_bitmask(i,ispin,d_hole2,k) = full_ijkl_bitmask(i) generators_bitmask(i,ispin,d_hole2,k) = full_ijkl_bitmask(i)
generators_bitmask(i,ispin,d_part2,k) = full_ijkl_bitmask(i) generators_bitmask(i,ispin,d_part2,k) = full_ijkl_bitmask(i)
enddo
enddo
enddo enddo
enddo endif
enddo
endif do k=1,N_generators_bitmask
do ispin=1,2
do k=1,N_generators_bitmask do i=1,N_int
do ispin=1,2 generators_bitmask(i,ispin,s_hole ,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,s_hole,k) )
do i=1,N_int generators_bitmask(i,ispin,s_part ,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,s_part,k) )
generators_bitmask(i,ispin,s_hole ,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,s_hole,k) ) generators_bitmask(i,ispin,d_hole1,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,d_hole1,k) )
generators_bitmask(i,ispin,s_part ,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,s_part,k) ) generators_bitmask(i,ispin,d_part1,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,d_part1,k) )
generators_bitmask(i,ispin,d_hole1,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,d_hole1,k) ) generators_bitmask(i,ispin,d_hole2,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,d_hole2,k) )
generators_bitmask(i,ispin,d_part1,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,d_part1,k) ) generators_bitmask(i,ispin,d_part2,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,d_part2,k) )
generators_bitmask(i,ispin,d_hole2,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,d_hole2,k) ) enddo
generators_bitmask(i,ispin,d_part2,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,d_part2,k) ) enddo
enddo enddo
enddo endif
enddo
endif
IRP_IF MPI_DEBUG IRP_IF MPI_DEBUG
print *, irp_here, mpi_rank print *, irp_here, mpi_rank
call MPI_BARRIER(MPI_COMM_WORLD, ierr) call MPI_BARRIER(MPI_COMM_WORLD, ierr)
IRP_ENDIF IRP_ENDIF
IRP_IF MPI IRP_IF MPI
include 'mpif.h' include 'mpif.h'
integer :: ierr integer :: ierr
call MPI_BCAST( generators_bitmask, N_int*2*6*N_generators_bitmask, MPI_BIT_KIND, 0, MPI_COMM_WORLD, ierr) call MPI_BCAST( generators_bitmask, N_int*2*6*N_generators_bitmask, MPI_BIT_KIND, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then if (ierr /= MPI_SUCCESS) then
stop 'Unable to read generators_bitmask with MPI' stop 'Unable to read generators_bitmask with MPI'
endif endif
IRP_ENDIF IRP_ENDIF
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer, N_cas_bitmask ] BEGIN_PROVIDER [ integer, N_cas_bitmask ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Number of bitmasks for CAS ! Number of bitmasks for CAS
END_DOC END_DOC
logical :: exists logical :: exists
PROVIDE ezfio_filename PROVIDE ezfio_filename
PROVIDE N_cas_bitmask N_int PROVIDE N_cas_bitmask N_int
if (mpi_master) then if (mpi_master) then
call ezfio_has_bitmasks_N_mask_cas(exists) call ezfio_has_bitmasks_N_mask_cas(exists)
if (exists) then if (exists) then
call ezfio_get_bitmasks_N_mask_cas(N_cas_bitmask) call ezfio_get_bitmasks_N_mask_cas(N_cas_bitmask)
integer :: N_int_check integer :: N_int_check
integer :: bit_kind_check integer :: bit_kind_check
call ezfio_get_bitmasks_bit_kind(bit_kind_check) call ezfio_get_bitmasks_bit_kind(bit_kind_check)
if (bit_kind_check /= bit_kind) then if (bit_kind_check /= bit_kind) then
print *, bit_kind_check, bit_kind print *, bit_kind_check, bit_kind
print *, 'Error: bit_kind is not correct in EZFIO file' print *, 'Error: bit_kind is not correct in EZFIO file'
endif
call ezfio_get_bitmasks_N_int(N_int_check)
if (N_int_check /= N_int) then
print *, N_int_check, N_int
print *, 'Error: N_int is not correct in EZFIO file'
endif
else
N_cas_bitmask = 1
endif endif
call ezfio_get_bitmasks_N_int(N_int_check) call write_int(6,N_cas_bitmask,'N_cas_bitmask')
if (N_int_check /= N_int) then
print *, N_int_check, N_int
print *, 'Error: N_int is not correct in EZFIO file'
endif
else
N_cas_bitmask = 1
endif endif
call write_int(6,N_cas_bitmask,'N_cas_bitmask') ASSERT (N_cas_bitmask > 0)
endif
ASSERT (N_cas_bitmask > 0)
IRP_IF MPI_DEBUG IRP_IF MPI_DEBUG
print *, irp_here, mpi_rank print *, irp_here, mpi_rank
call MPI_BARRIER(MPI_COMM_WORLD, ierr) call MPI_BARRIER(MPI_COMM_WORLD, ierr)
IRP_ENDIF IRP_ENDIF
IRP_IF MPI IRP_IF MPI
include 'mpif.h' include 'mpif.h'
integer :: ierr integer :: ierr
call MPI_BCAST( N_cas_bitmask, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr) call MPI_BCAST( N_cas_bitmask, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then if (ierr /= MPI_SUCCESS) then
stop 'Unable to read N_cas_bitmask with MPI' stop 'Unable to read N_cas_bitmask with MPI'
endif endif
IRP_ENDIF IRP_ENDIF
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), cas_bitmask, (N_int,2,N_cas_bitmask) ] BEGIN_PROVIDER [ integer(bit_kind), cas_bitmask, (N_int,2,N_cas_bitmask) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Bitmasks for CAS reference determinants. (N_int, alpha/beta, CAS reference) ! Bitmasks for CAS reference determinants. (N_int, alpha/beta, CAS reference)
END_DOC END_DOC
logical :: exists logical :: exists
integer :: i,i_part,i_gen,j,k integer :: i,i_part,i_gen,j,k
PROVIDE ezfio_filename generators_bitmask_restart full_ijkl_bitmask PROVIDE ezfio_filename generators_bitmask_restart full_ijkl_bitmask
PROVIDE n_generators_bitmask HF_bitmask PROVIDE n_generators_bitmask HF_bitmask
if (mpi_master) then if (mpi_master) then
call ezfio_has_bitmasks_cas(exists) call ezfio_has_bitmasks_cas(exists)
if (exists) then if (exists) then
call ezfio_get_bitmasks_cas(cas_bitmask) call ezfio_get_bitmasks_cas(cas_bitmask)
else
if(N_generators_bitmask == 1)then
do j=1, N_cas_bitmask
do i=1, N_int
cas_bitmask(i,1,j) = iand(not(HF_bitmask(i,1)),full_ijkl_bitmask(i))
cas_bitmask(i,2,j) = iand(not(HF_bitmask(i,2)),full_ijkl_bitmask(i))
enddo
enddo
else else
i_part = 2 if(N_generators_bitmask == 1)then
i_gen = 1 do j=1, N_cas_bitmask
do j=1, N_cas_bitmask do i=1, N_int
do i=1, N_int cas_bitmask(i,1,j) = iand(not(HF_bitmask(i,1)),full_ijkl_bitmask(i))
cas_bitmask(i,1,j) = generators_bitmask_restart(i,1,i_part,i_gen) cas_bitmask(i,2,j) = iand(not(HF_bitmask(i,2)),full_ijkl_bitmask(i))
cas_bitmask(i,2,j) = generators_bitmask_restart(i,2,i_part,i_gen) enddo
enddo enddo
enddo else
i_part = 2
i_gen = 1
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 endif
endif do i=1,N_cas_bitmask
do i=1,N_cas_bitmask do j = 1, N_cas_bitmask
do j = 1, N_cas_bitmask do k=1,N_int
do k=1,N_int cas_bitmask(k,j,i) = iand(cas_bitmask(k,j,i),full_ijkl_bitmask(k))
cas_bitmask(k,j,i) = iand(cas_bitmask(k,j,i),full_ijkl_bitmask(k)) enddo
enddo enddo
enddo enddo
enddo write(*,*) 'Read CAS bitmask'
write(*,*) 'Read CAS bitmask' endif
endif
IRP_IF MPI_DEBUG IRP_IF MPI_DEBUG
print *, irp_here, mpi_rank print *, irp_here, mpi_rank
call MPI_BARRIER(MPI_COMM_WORLD, ierr) call MPI_BARRIER(MPI_COMM_WORLD, ierr)
IRP_ENDIF IRP_ENDIF
IRP_IF MPI IRP_IF MPI
include 'mpif.h' include 'mpif.h'
integer :: ierr integer :: ierr
call MPI_BCAST( cas_bitmask, N_int*2*N_cas_bitmask, MPI_BIT_KIND, 0, MPI_COMM_WORLD, ierr) call MPI_BCAST( cas_bitmask, N_int*2*N_cas_bitmask, MPI_BIT_KIND, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then if (ierr /= MPI_SUCCESS) then
stop 'Unable to read cas_bitmask with MPI' stop 'Unable to read cas_bitmask with MPI'
endif endif
IRP_ENDIF IRP_ENDIF
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer, n_core_inact_orb ] BEGIN_PROVIDER [ integer(bit_kind), reunion_of_core_inact_bitmask, (N_int,2)]
implicit none implicit none
integer :: i BEGIN_DOC
n_core_inact_orb = 0 ! Reunion of the core and inactive and virtual bitmasks
do i = 1, N_int END_DOC
n_core_inact_orb += popcnt(reunion_of_core_inact_bitmask(i,1)) integer :: i
enddo do i = 1, N_int
ENd_PROVIDER reunion_of_core_inact_bitmask(i,1) = ior(core_bitmask(i,1),inact_bitmask(i,1))
reunion_of_core_inact_bitmask(i,2) = ior(core_bitmask(i,2),inact_bitmask(i,2))
BEGIN_PROVIDER [ integer(bit_kind), reunion_of_core_inact_bitmask, (N_int,2)] enddo
implicit none END_PROVIDER
BEGIN_DOC
! Reunion of the core and inactive and virtual bitmasks
END_DOC
integer :: i
do i = 1, N_int
reunion_of_core_inact_bitmask(i,1) = ior(core_bitmask(i,1),inact_bitmask(i,1))
reunion_of_core_inact_bitmask(i,2) = ior(core_bitmask(i,2),inact_bitmask(i,2))
enddo
END_PROVIDER
BEGIN_PROVIDER [integer(bit_kind), reunion_of_core_inact_act_bitmask, (N_int,2)] BEGIN_PROVIDER [integer(bit_kind), reunion_of_inact_act_bitmask, (N_int,2)]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Reunion of the core, inactive and active bitmasks ! Reunion of the inactive and active bitmasks
END_DOC END_DOC
integer :: i,j integer :: i,j
do i = 1, N_int do i = 1, N_int
reunion_of_core_inact_act_bitmask(i,1) = ior(reunion_of_core_inact_bitmask(i,1),act_bitmask(i,1)) reunion_of_inact_act_bitmask(i,1) = ior(inact_bitmask(i,1),act_bitmask(i,1))
reunion_of_core_inact_act_bitmask(i,2) = ior(reunion_of_core_inact_bitmask(i,2),act_bitmask(i,2)) reunion_of_inact_act_bitmask(i,2) = ior(inact_bitmask(i,2),act_bitmask(i,2))
enddo enddo
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), reunion_of_bitmask, (N_int,2)] BEGIN_PROVIDER [integer(bit_kind), reunion_of_core_inact_act_bitmask, (N_int,2)]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Reunion of the inactive, active and virtual bitmasks ! Reunion of the core, inactive and active bitmasks
END_DOC END_DOC
integer :: i,j integer :: i,j
do i = 1, N_int
reunion_of_bitmask(i,1) = ior(ior(cas_bitmask(i,1,1),inact_bitmask(i,1)),virt_bitmask(i,1)) do i = 1, N_int
reunion_of_bitmask(i,2) = ior(ior(cas_bitmask(i,2,1),inact_bitmask(i,2)),virt_bitmask(i,2)) reunion_of_core_inact_act_bitmask(i,1) = ior(reunion_of_core_inact_bitmask(i,1),act_bitmask(i,1))
enddo reunion_of_core_inact_act_bitmask(i,2) = ior(reunion_of_core_inact_bitmask(i,2),act_bitmask(i,2))
END_PROVIDER enddo
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), reunion_of_bitmask, (N_int,2)]
implicit none
BEGIN_DOC
! Reunion of the inactive, active and virtual bitmasks
END_DOC
integer :: i,j
do i = 1, N_int
reunion_of_bitmask(i,1) = ior(ior(cas_bitmask(i,1,1),inact_bitmask(i,1)),virt_bitmask(i,1))
reunion_of_bitmask(i,2) = ior(ior(cas_bitmask(i,2,1),inact_bitmask(i,2)),virt_bitmask(i,2))
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), inact_virt_bitmask, (N_int,2)] BEGIN_PROVIDER [ integer(bit_kind), inact_virt_bitmask, (N_int,2)]
&BEGIN_PROVIDER [ integer(bit_kind), core_inact_virt_bitmask, (N_int,2)] &BEGIN_PROVIDER [ integer(bit_kind), core_inact_virt_bitmask, (N_int,2)]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Reunion of the inactive and virtual bitmasks ! Reunion of the inactive and virtual bitmasks
END_DOC END_DOC
integer :: i,j integer :: i,j
do i = 1, N_int do i = 1, N_int
inact_virt_bitmask(i,1) = ior(inact_bitmask(i,1),virt_bitmask(i,1)) inact_virt_bitmask(i,1) = ior(inact_bitmask(i,1),virt_bitmask(i,1))
inact_virt_bitmask(i,2) = ior(inact_bitmask(i,2),virt_bitmask(i,2)) inact_virt_bitmask(i,2) = ior(inact_bitmask(i,2),virt_bitmask(i,2))
core_inact_virt_bitmask(i,1) = ior(core_bitmask(i,1),inact_virt_bitmask(i,1)) core_inact_virt_bitmask(i,1) = ior(core_bitmask(i,1),inact_virt_bitmask(i,1))
core_inact_virt_bitmask(i,2) = ior(core_bitmask(i,2),inact_virt_bitmask(i,2)) core_inact_virt_bitmask(i,2) = ior(core_bitmask(i,2),inact_virt_bitmask(i,2))
enddo enddo
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer, i_bitmask_gen ] BEGIN_PROVIDER [ integer, i_bitmask_gen ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Current bitmask for the generators ! Current bitmask for the generators
END_DOC END_DOC
i_bitmask_gen = 1 i_bitmask_gen = 1
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), unpaired_alpha_electrons, (N_int)] BEGIN_PROVIDER [ integer(bit_kind), unpaired_alpha_electrons, (N_int)]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Bitmask reprenting the unpaired alpha electrons in the HF_bitmask ! Bitmask reprenting the unpaired alpha electrons in the HF_bitmask
END_DOC END_DOC
integer :: i integer :: i
unpaired_alpha_electrons = 0_bit_kind unpaired_alpha_electrons = 0_bit_kind
do i = 1, N_int do i = 1, N_int
unpaired_alpha_electrons(i) = xor(HF_bitmask(i,1),HF_bitmask(i,2)) unpaired_alpha_electrons(i) = xor(HF_bitmask(i,1),HF_bitmask(i,2))
enddo enddo
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [integer(bit_kind), closed_shell_ref_bitmask, (N_int,2)] BEGIN_PROVIDER [integer(bit_kind), closed_shell_ref_bitmask, (N_int,2)]
implicit none implicit none
integer :: i,j integer :: i,j
do i = 1, N_int do i = 1, N_int
closed_shell_ref_bitmask(i,1) = ior(ref_bitmask(i,1),cas_bitmask(i,1,1)) closed_shell_ref_bitmask(i,1) = ior(ref_bitmask(i,1),cas_bitmask(i,1,1))
closed_shell_ref_bitmask(i,2) = ior(ref_bitmask(i,2),cas_bitmask(i,2,1)) closed_shell_ref_bitmask(i,2) = ior(ref_bitmask(i,2),cas_bitmask(i,2,1))
enddo enddo
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), reunion_of_cas_inact_bitmask, (N_int,2)] BEGIN_PROVIDER [ integer(bit_kind), reunion_of_cas_inact_bitmask, (N_int,2)]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Reunion of the inactive, active and virtual bitmasks ! Reunion of the inactive, active and virtual bitmasks
END_DOC END_DOC
integer :: i,j integer :: i,j
do i = 1, N_int do i = 1, N_int
reunion_of_cas_inact_bitmask(i,1) = ior(act_bitmask(i,1),inact_bitmask(i,1)) reunion_of_cas_inact_bitmask(i,1) = ior(act_bitmask(i,1),inact_bitmask(i,1))
reunion_of_cas_inact_bitmask(i,2) = ior(act_bitmask(i,2),inact_bitmask(i,2)) reunion_of_cas_inact_bitmask(i,2) = ior(act_bitmask(i,2),inact_bitmask(i,2))
enddo enddo
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [integer, n_core_orb_allocate]
implicit none
n_core_orb_allocate = max(n_core_orb,1)
END_PROVIDER
BEGIN_PROVIDER [integer, n_inact_orb_allocate]
implicit none
n_inact_orb_allocate = max(n_inact_orb,1)
END_PROVIDER
BEGIN_PROVIDER [integer, n_virt_orb_allocate]
implicit none
n_virt_orb_allocate = max(n_virt_orb,1)
END_PROVIDER

586
src/bitmask/core_inact_act_virt.irp.f
View File

@ -1,250 +1,366 @@
use bitmasks use bitmasks
BEGIN_PROVIDER [ integer, n_core_orb]
implicit none
BEGIN_DOC
! Number of core MOs
END_DOC
integer :: i
n_core_orb = 0
do i = 1, mo_num
if(mo_class(i) == 'Core')then
n_core_orb += 1
endif
enddo
call write_int(6,n_core_orb, 'Number of core MOs')
END_PROVIDER
BEGIN_PROVIDER [ integer, n_core_orb] BEGIN_PROVIDER [ integer, n_inact_orb ]
&BEGIN_PROVIDER [ integer, n_inact_orb ] implicit none
&BEGIN_PROVIDER [ integer, n_act_orb] BEGIN_DOC
&BEGIN_PROVIDER [ integer, n_virt_orb ] ! Number of inactive MOs
&BEGIN_PROVIDER [ integer, n_del_orb ] END_DOC
implicit none integer :: i
BEGIN_DOC
! inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited n_inact_orb = 0
! in post CAS methods do i = 1, mo_num
! n_inact_orb : Number of inactive orbitals if (mo_class(i) == 'Inactive')then
! virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons n_inact_orb += 1
! in post CAS methods endif
! n_virt_orb : Number of virtual orbitals enddo
! list_inact : List of the inactive orbitals which are supposed to be doubly excited
! in post CAS methods call write_int(6,n_inact_orb,'Number of inactive MOs')
! list_virt : List of vritual orbitals which are supposed to be recieve electrons
! in post CAS methods END_PROVIDER
! list_inact_reverse : reverse list of inactive orbitals
! list_inact_reverse(i) = 0 ::> not an inactive
! list_inact_reverse(i) = k ::> IS the kth inactive
! list_virt_reverse : reverse list of virtual orbitals
! list_virt_reverse(i) = 0 ::> not an virtual
! list_virt_reverse(i) = k ::> IS the kth virtual
! list_act(i) = index of the ith active orbital
!
! list_act_reverse : reverse list of active orbitals
! list_act_reverse(i) = 0 ::> not an active
! list_act_reverse(i) = k ::> IS the kth active orbital
END_DOC
logical :: exists
integer :: j,i
n_core_orb = 0 BEGIN_PROVIDER [ integer, n_act_orb]
n_inact_orb = 0 implicit none
n_act_orb = 0 BEGIN_DOC
n_virt_orb = 0 ! Number of active MOs
n_del_orb = 0 END_DOC
do i = 1, mo_num integer :: i
if(mo_class(i) == 'Core')then
n_core_orb += 1 n_act_orb = 0
else if (mo_class(i) == 'Inactive')then do i = 1, mo_num
n_inact_orb += 1 if (mo_class(i) == 'Active')then
else if (mo_class(i) == 'Active')then n_act_orb += 1
n_act_orb += 1 endif
else if (mo_class(i) == 'Virtual')then enddo
n_virt_orb += 1
else if (mo_class(i) == 'Deleted')then call write_int(6,n_act_orb, 'Number of active MOs')
n_del_orb += 1
endif END_PROVIDER
enddo
BEGIN_PROVIDER [ integer, n_virt_orb ]
implicit none
BEGIN_DOC
! Number of virtual MOs
END_DOC
integer :: i
n_virt_orb = 0
do i = 1, mo_num
if (mo_class(i) == 'Virtual')then
n_virt_orb += 1
endif
enddo
call write_int(6,n_virt_orb, 'Number of virtual MOs')
END_PROVIDER
BEGIN_PROVIDER [ integer, n_del_orb ]
implicit none
BEGIN_DOC
! Number of deleted MOs
END_DOC
integer :: i
n_del_orb = 0
do i = 1, mo_num
if (mo_class(i) == 'Deleted')then
n_del_orb += 1
endif
enddo
call write_int(6,n_del_orb, 'Number of deleted MOs')
END_PROVIDER
call write_int(6,n_core_orb, 'Number of core MOs') BEGIN_PROVIDER [ integer, n_core_inact_orb ]
call write_int(6,n_inact_orb,'Number of inactive MOs') implicit none
call write_int(6,n_act_orb, 'Number of active MOs') BEGIN_DOC
call write_int(6,n_virt_orb, 'Number of virtual MOs') ! n_core + n_inact
call write_int(6,n_del_orb, 'Number of deleted MOs') END_DOC
integer :: i
END_PROVIDER n_core_inact_orb = 0
do i = 1, N_int
n_core_inact_orb += popcnt(reunion_of_core_inact_bitmask(i,1))
BEGIN_PROVIDER [integer, dim_list_core_orb] enddo
&BEGIN_PROVIDER [integer, dim_list_inact_orb] END_PROVIDER
&BEGIN_PROVIDER [integer, dim_list_virt_orb]
&BEGIN_PROVIDER [integer, dim_list_act_orb]
&BEGIN_PROVIDER [integer, dim_list_del_orb]
implicit none
BEGIN_DOC
! dimensions for the allocation of list_inact, list_virt, list_core and list_act
! it is at least 1
END_DOC
dim_list_core_orb = max(n_core_orb,1)
dim_list_inact_orb = max(n_inact_orb,1)
dim_list_virt_orb = max(n_virt_orb,1)
dim_list_act_orb = max(n_act_orb,1)
dim_list_del_orb = max(n_del_orb,1)
END_PROVIDER
BEGIN_PROVIDER [ integer, list_inact, (dim_list_inact_orb)]
&BEGIN_PROVIDER [ integer, list_virt, (dim_list_virt_orb)]
&BEGIN_PROVIDER [ integer, list_inact_reverse, (mo_num)]
&BEGIN_PROVIDER [ integer, list_virt_reverse, (mo_num)]
&BEGIN_PROVIDER [ integer, list_del_reverse, (mo_num)]
&BEGIN_PROVIDER [ integer, list_del, (mo_num)]
&BEGIN_PROVIDER [integer, list_core, (dim_list_core_orb)]
&BEGIN_PROVIDER [integer, list_core_reverse, (mo_num)]
&BEGIN_PROVIDER [integer, list_act, (dim_list_act_orb)]
&BEGIN_PROVIDER [integer, list_act_reverse, (mo_num)]
&BEGIN_PROVIDER [ integer(bit_kind), core_bitmask, (N_int,2)]
&BEGIN_PROVIDER [ integer(bit_kind), inact_bitmask, (N_int,2) ]
&BEGIN_PROVIDER [ integer(bit_kind), act_bitmask, (N_int,2) ]
&BEGIN_PROVIDER [ integer(bit_kind), virt_bitmask, (N_int,2) ]
&BEGIN_PROVIDER [ integer(bit_kind), del_bitmask, (N_int,2) ]
implicit none
BEGIN_DOC
! inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
! in post CAS methods
! n_inact_orb : Number of inactive orbitals
! virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons
! in post CAS methods
! n_virt_orb : Number of virtual orbitals
! list_inact : List of the inactive orbitals which are supposed to be doubly excited
! in post CAS methods
! list_virt : List of vritual orbitals which are supposed to be recieve electrons
! in post CAS methods
! list_inact_reverse : reverse list of inactive orbitals
! list_inact_reverse(i) = 0 ::> not an inactive
! list_inact_reverse(i) = k ::> IS the kth inactive
! list_virt_reverse : reverse list of virtual orbitals
! list_virt_reverse(i) = 0 ::> not an virtual
! list_virt_reverse(i) = k ::> IS the kth virtual
! list_act(i) = index of the ith active orbital
!
! list_act_reverse : reverse list of active orbitals
! list_act_reverse(i) = 0 ::> not an active
! list_act_reverse(i) = k ::> IS the kth active orbital
END_DOC
logical :: exists
integer :: j,i
integer :: n_core_orb_tmp, n_inact_orb_tmp, n_act_orb_tmp, n_virt_orb_tmp,n_del_orb_tmp
integer :: list_core_tmp(N_int*bit_kind_size)
integer :: list_inact_tmp(N_int*bit_kind_size)
integer :: list_act_tmp(N_int*bit_kind_size)
integer :: list_virt_tmp(N_int*bit_kind_size)
integer :: list_del_tmp(N_int*bit_kind_size)
list_core = 0
list_inact = 0
list_act = 0
list_virt = 0
list_del = 0
list_core_reverse = 0
list_inact_reverse = 0
list_act_reverse = 0
list_virt_reverse = 0
list_del_reverse = 0
n_core_orb_tmp = 0
n_inact_orb_tmp = 0
n_act_orb_tmp = 0
n_virt_orb_tmp = 0
n_del_orb_tmp = 0
core_bitmask = 0_bit_kind
inact_bitmask = 0_bit_kind
act_bitmask = 0_bit_kind
virt_bitmask = 0_bit_kind
do i = 1, mo_num
if(mo_class(i) == 'Core')then
n_core_orb_tmp += 1
list_core(n_core_orb_tmp) = i
list_core_tmp(n_core_orb_tmp) = i
list_core_reverse(i) = n_core_orb_tmp
else if (mo_class(i) == 'Inactive')then
n_inact_orb_tmp += 1
list_inact(n_inact_orb_tmp) = i
list_inact_tmp(n_inact_orb_tmp) = i
list_inact_reverse(i) = n_inact_orb_tmp
else if (mo_class(i) == 'Active')then
n_act_orb_tmp += 1
list_act(n_act_orb_tmp) = i
list_act_tmp(n_act_orb_tmp) = i
list_act_reverse(i) = n_act_orb_tmp
else if (mo_class(i) == 'Virtual')then
n_virt_orb_tmp += 1
list_virt(n_virt_orb_tmp) = i
list_virt_tmp(n_virt_orb_tmp) = i
list_virt_reverse(i) = n_virt_orb_tmp
else if (mo_class(i) == 'Deleted')then
n_del_orb_tmp += 1
list_del(n_del_orb_tmp) = i
list_del_tmp(n_del_orb_tmp) = i
list_del_reverse(i) = n_del_orb_tmp
endif
enddo
if(n_core_orb.ne.0)then
call list_to_bitstring( core_bitmask(1,1), list_core, n_core_orb, N_int)
call list_to_bitstring( core_bitmask(1,2), list_core, n_core_orb, N_int)
endif
if(n_inact_orb.ne.0)then
call list_to_bitstring( inact_bitmask(1,1), list_inact, n_inact_orb, N_int)
call list_to_bitstring( inact_bitmask(1,2), list_inact, n_inact_orb, N_int)
endif
if(n_act_orb.ne.0)then
call list_to_bitstring( act_bitmask(1,1), list_act, n_act_orb, N_int)
call list_to_bitstring( act_bitmask(1,2), list_act, n_act_orb, N_int)
endif
if(n_virt_orb.ne.0)then
call list_to_bitstring( virt_bitmask(1,1), list_virt, n_virt_orb, N_int)
call list_to_bitstring( virt_bitmask(1,2), list_virt, n_virt_orb, N_int)
endif
if(n_del_orb.ne.0)then
call list_to_bitstring( del_bitmask(1,1), list_del, n_del_orb, N_int)
call list_to_bitstring( del_bitmask(1,2), list_del, n_del_orb, N_int)
endif
END_PROVIDER
BEGIN_PROVIDER [integer, n_inact_act_orb ] BEGIN_PROVIDER [integer, n_inact_act_orb ]
implicit none implicit none
n_inact_act_orb = (n_inact_orb+n_act_orb) BEGIN_DOC
! n_inact + n_act
END_DOC
n_inact_act_orb = (n_inact_orb+n_act_orb)
END_PROVIDER
BEGIN_PROVIDER [integer, dim_list_core_orb]
implicit none
BEGIN_DOC
! dimensions for the allocation of list_core.
! it is at least 1
END_DOC
dim_list_core_orb = max(n_core_orb,1)
END_PROVIDER
END_PROVIDER BEGIN_PROVIDER [integer, dim_list_inact_orb]
implicit none
BEGIN_DOC
! dimensions for the allocation of list_inact.
! it is at least 1
END_DOC
dim_list_inact_orb = max(n_inact_orb,1)
END_PROVIDER
BEGIN_PROVIDER [integer, list_inact_act, (n_inact_act_orb)] BEGIN_PROVIDER [integer, dim_list_act_orb]
integer :: i,itmp implicit none
itmp = 0 BEGIN_DOC
do i = 1, n_inact_orb ! dimensions for the allocation of list_act.
itmp += 1 ! it is at least 1
list_inact_act(itmp) = list_inact(i) END_DOC
enddo dim_list_act_orb = max(n_act_orb,1)
do i = 1, n_act_orb END_PROVIDER
itmp += 1
list_inact_act(itmp) = list_act(i) BEGIN_PROVIDER [integer, dim_list_virt_orb]
enddo implicit none
END_PROVIDER BEGIN_DOC
! dimensions for the allocation of list_virt.
! it is at least 1
END_DOC
dim_list_virt_orb = max(n_virt_orb,1)
END_PROVIDER
BEGIN_PROVIDER [integer, dim_list_del_orb]
implicit none
BEGIN_DOC
! dimensions for the allocation of list_del.
! it is at least 1
END_DOC
dim_list_del_orb = max(n_del_orb,1)
END_PROVIDER
BEGIN_PROVIDER [integer, n_core_inact_act_orb ] BEGIN_PROVIDER [integer, n_core_inact_act_orb ]
implicit none implicit none
n_core_inact_act_orb = (n_core_orb + n_inact_orb + n_act_orb) BEGIN_DOC
! Number of core inactive and active MOs
END_DOC
n_core_inact_act_orb = (n_core_orb + n_inact_orb + n_act_orb)
END_PROVIDER
END_PROVIDER
BEGIN_PROVIDER [integer, list_core_inact_act, (n_core_inact_act_orb)]
&BEGIN_PROVIDER [ integer, list_core_inact_act_reverse, (n_core_inact_act_orb)] BEGIN_PROVIDER [ integer(bit_kind), core_bitmask , (N_int,2) ]
integer :: i,itmp &BEGIN_PROVIDER [ integer(bit_kind), inact_bitmask, (N_int,2) ]
itmp = 0 &BEGIN_PROVIDER [ integer(bit_kind), act_bitmask , (N_int,2) ]
do i = 1, n_core_orb &BEGIN_PROVIDER [ integer(bit_kind), virt_bitmask , (N_int,2) ]
itmp += 1 &BEGIN_PROVIDER [ integer(bit_kind), del_bitmask , (N_int,2) ]
list_core_inact_act(itmp) = list_core(i) implicit none
enddo BEGIN_DOC
do i = 1, n_inact_orb ! Bitmask identifying the core/inactive/active/virtual/deleted MOs
itmp += 1 END_DOC
list_core_inact_act(itmp) = list_inact(i)
enddo
do i = 1, n_act_orb
itmp += 1
list_core_inact_act(itmp) = list_act(i)
enddo
integer :: occ_inact(N_int*bit_kind_size) core_bitmask = 0_bit_kind
occ_inact = 0 inact_bitmask = 0_bit_kind
call bitstring_to_list(reunion_of_core_inact_act_bitmask(1,1), occ_inact(1), itest, N_int) act_bitmask = 0_bit_kind
list_inact_reverse = 0 virt_bitmask = 0_bit_kind
do i = 1, n_core_inact_act_orb del_bitmask = 0_bit_kind
list_core_inact_act_reverse(occ_inact(i)) = i
enddo if(n_core_orb > 0)then
END_PROVIDER call list_to_bitstring( core_bitmask(1,1), list_core, n_core_orb, N_int)
call list_to_bitstring( core_bitmask(1,2), list_core, n_core_orb, N_int)
endif
if(n_inact_orb > 0)then
call list_to_bitstring( inact_bitmask(1,1), list_inact, n_inact_orb, N_int)
call list_to_bitstring( inact_bitmask(1,2), list_inact, n_inact_orb, N_int)
endif
if(n_act_orb > 0)then
call list_to_bitstring( act_bitmask(1,1), list_act, n_act_orb, N_int)
call list_to_bitstring( act_bitmask(1,2), list_act, n_act_orb, N_int)
endif
if(n_virt_orb > 0)then
call list_to_bitstring( virt_bitmask(1,1), list_virt, n_virt_orb, N_int)
call list_to_bitstring( virt_bitmask(1,2), list_virt, n_virt_orb, N_int)
endif
if(n_del_orb > 0)then
call list_to_bitstring( del_bitmask(1,1), list_del, n_del_orb, N_int)
call list_to_bitstring( del_bitmask(1,2), list_del, n_del_orb, N_int)
endif
END_PROVIDER
BEGIN_PROVIDER [ integer, list_core , (dim_list_core_orb) ]
&BEGIN_PROVIDER [ integer, list_core_reverse, (mo_num) ]
implicit none
BEGIN_DOC
! List of MO indices which are in the core.
END_DOC
integer :: i, n
list_core = 0
list_core_reverse = 0
n=0
do i = 1, mo_num
if(mo_class(i) == 'Core')then
n += 1
list_core(n) = i
list_core_reverse(i) = n
endif
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer, list_inact , (dim_list_inact_orb) ]
&BEGIN_PROVIDER [ integer, list_inact_reverse, (mo_num) ]
implicit none
BEGIN_DOC
! List of MO indices which are inactive.
END_DOC
integer :: i, n
list_inact = 0
list_inact_reverse = 0
n=0
do i = 1, mo_num
if (mo_class(i) == 'Inactive')then
n += 1
list_inact(n) = i
list_inact_reverse(i) = n
endif
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer, list_virt , (dim_list_virt_orb) ]
&BEGIN_PROVIDER [ integer, list_virt_reverse, (mo_num) ]
implicit none
BEGIN_DOC
! List of MO indices which are virtual
END_DOC
integer :: i, n
list_virt = 0
list_virt_reverse = 0
n=0
do i = 1, mo_num
if (mo_class(i) == 'Virtual')then
n += 1
list_virt(n) = i
list_virt_reverse(i) = n
endif
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer, list_del , (dim_list_del_orb) ]
&BEGIN_PROVIDER [ integer, list_del_reverse, (mo_num) ]
implicit none
BEGIN_DOC
! List of MO indices which are deleted.
END_DOC
integer :: i, n
list_del = 0
list_del_reverse = 0
n=0
do i = 1, mo_num
if (mo_class(i) == 'Deleted')then
n += 1
list_del(n) = i
list_del_reverse(i) = n
endif
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer, list_act , (dim_list_act_orb) ]
&BEGIN_PROVIDER [ integer, list_act_reverse, (mo_num) ]
implicit none
BEGIN_DOC
! List of MO indices which are in the active.
END_DOC
integer :: i, n
list_act = 0
list_act_reverse = 0
n=0
do i = 1, mo_num
if (mo_class(i) == 'Active')then
n += 1
list_act(n) = i
list_act_reverse(i) = n
endif
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer, list_core_inact , (n_core_inact_orb) ]
&BEGIN_PROVIDER [ integer, list_core_inact_reverse, (mo_num) ]
implicit none
BEGIN_DOC
! List of indices of the core and inactive MOs
END_DOC
integer :: i,itmp
call bitstring_to_list(reunion_of_core_inact_bitmask(1,1), list_core_inact, itmp, N_int)
list_core_inact_reverse = 0
ASSERT (itmp == n_core_inact_orb)
do i = 1, n_core_inact_orb
list_core_inact_reverse(list_core_inact(i)) = i
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer, list_core_inact_act , (n_core_inact_act_orb) ]
&BEGIN_PROVIDER [ integer, list_core_inact_act_reverse, (mo_num) ]
implicit none
BEGIN_DOC
! List of indices of the core inactive and active MOs
END_DOC
integer :: i,itmp
call bitstring_to_list(reunion_of_core_inact_act_bitmask(1,1), list_core_inact_act, itmp, N_int)
list_core_inact_act_reverse = 0
ASSERT (itmp == n_core_inact_act_orb)
do i = 1, n_core_inact_act_orb
list_core_inact_act_reverse(list_core_inact_act(i)) = i
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer, list_inact_act , (n_inact_act_orb) ]
&BEGIN_PROVIDER [ integer, list_inact_act_reverse, (mo_num) ]
implicit none
BEGIN_DOC
! List of indices of the inactive and active MOs
END_DOC
integer :: i,itmp
call bitstring_to_list(reunion_of_inact_act_bitmask(1,1), list_inact_act, itmp, N_int)
list_inact_act_reverse = 0
ASSERT (itmp == n_inact_act_orb)
do i = 1, n_inact_act_orb
list_inact_act_reverse(list_inact_act(i)) = i
enddo
END_PROVIDER

24
src/casscf/bielec.irp.f
View File

@ -1,4 +1,4 @@
BEGIN_PROVIDER [real*8, bielec_PQxx, (mo_num, mo_num,n_core_orb+n_act_orb,n_core_orb+n_act_orb)] BEGIN_PROVIDER [real*8, bielec_PQxx, (mo_num, mo_num,n_core_inact_orb+n_act_orb,n_core_inact_orb+n_act_orb)]
BEGIN_DOC BEGIN_DOC
! bielec_PQxx : integral (pq|xx) with p,q arbitrary, x core or active ! bielec_PQxx : integral (pq|xx) with p,q arbitrary, x core or active
! indices are unshifted orbital numbers ! indices are unshifted orbital numbers
@ -9,16 +9,16 @@
bielec_PQxx = 0.d0 bielec_PQxx = 0.d0
do i=1,n_core_orb do i=1,n_core_inact_orb
ii=list_core(i) ii=list_core(i)
do j=i,n_core_orb do j=i,n_core_inact_orb
jj=list_core(j) jj=list_core(j)
call get_mo_two_e_integrals_i1j1(ii,jj,mo_num,bielec_PQxx(1,1,i,j),mo_integrals_map) call get_mo_two_e_integrals_i1j1(ii,jj,mo_num,bielec_PQxx(1,1,i,j),mo_integrals_map)
bielec_PQxx(:,:,j,i)=bielec_PQxx(:,:,i,j) bielec_PQxx(:,:,j,i)=bielec_PQxx(:,:,i,j)
end do end do
do j=1,n_act_orb do j=1,n_act_orb
jj=list_act(j) jj=list_act(j)
j3=j+n_core_orb j3=j+n_core_inact_orb
call get_mo_two_e_integrals_i1j1(ii,jj,mo_num,bielec_PQxx(1,1,i,j3),mo_integrals_map) call get_mo_two_e_integrals_i1j1(ii,jj,mo_num,bielec_PQxx(1,1,i,j3),mo_integrals_map)
bielec_PQxx(:,:,j3,i)=bielec_PQxx(:,:,i,j3) bielec_PQxx(:,:,j3,i)=bielec_PQxx(:,:,i,j3)
end do end do
@ -28,10 +28,10 @@
! (ij|pq) ! (ij|pq)
do i=1,n_act_orb do i=1,n_act_orb
ii=list_act(i) ii=list_act(i)
i3=i+n_core_orb i3=i+n_core_inact_orb
do j=i,n_act_orb do j=i,n_act_orb
jj=list_act(j) jj=list_act(j)
j3=j+n_core_orb j3=j+n_core_inact_orb
call get_mo_two_e_integrals_i1j1(ii,jj,mo_num,bielec_PQxx(1,1,i3,j3),mo_integrals_map) call get_mo_two_e_integrals_i1j1(ii,jj,mo_num,bielec_PQxx(1,1,i3,j3),mo_integrals_map)
bielec_PQxx(:,:,j3,i3)=bielec_PQxx(:,:,i3,j3) bielec_PQxx(:,:,j3,i3)=bielec_PQxx(:,:,i3,j3)
end do end do
@ -41,7 +41,7 @@ END_PROVIDER
BEGIN_PROVIDER [real*8, bielec_PxxQ, (mo_num,n_core_orb+n_act_orb,n_core_orb+n_act_orb, mo_num)] BEGIN_PROVIDER [real*8, bielec_PxxQ, (mo_num,n_core_inact_orb+n_act_orb,n_core_inact_orb+n_act_orb, mo_num)]
BEGIN_DOC BEGIN_DOC
! bielec_PxxQ : integral (px|xq) with p,q arbitrary, x core or active ! bielec_PxxQ : integral (px|xq) with p,q arbitrary, x core or active
! indices are unshifted orbital numbers ! indices are unshifted orbital numbers
@ -55,9 +55,9 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ, (mo_num,n_core_orb+n_act_orb,n_core_orb+n_a
bielec_PxxQ = 0.d0 bielec_PxxQ = 0.d0
do i=1,n_core_orb do i=1,n_core_inact_orb
ii=list_core(i) ii=list_core(i)
do j=i,n_core_orb do j=i,n_core_inact_orb
jj=list_core(j) jj=list_core(j)
call get_mo_two_e_integrals_ij (ii,jj,mo_num,integrals_array,mo_integrals_map) call get_mo_two_e_integrals_ij (ii,jj,mo_num,integrals_array,mo_integrals_map)
do p=1,mo_num do p=1,mo_num
@ -69,7 +69,7 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ, (mo_num,n_core_orb+n_act_orb,n_core_orb+n_a
end do end do
do j=1,n_act_orb do j=1,n_act_orb
jj=list_act(j) jj=list_act(j)
j3=j+n_core_orb j3=j+n_core_inact_orb
call get_mo_two_e_integrals_ij (ii,jj,mo_num,integrals_array,mo_integrals_map) call get_mo_two_e_integrals_ij (ii,jj,mo_num,integrals_array,mo_integrals_map)
do p=1,mo_num do p=1,mo_num
do q=1,mo_num do q=1,mo_num
@ -84,10 +84,10 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ, (mo_num,n_core_orb+n_act_orb,n_core_orb+n_a
! (ip|qj) ! (ip|qj)
do i=1,n_act_orb do i=1,n_act_orb
ii=list_act(i) ii=list_act(i)
i3=i+n_core_orb i3=i+n_core_inact_orb
do j=i,n_act_orb do j=i,n_act_orb
jj=list_act(j) jj=list_act(j)
j3=j+n_core_orb j3=j+n_core_inact_orb
call get_mo_two_e_integrals_ij (ii,jj,mo_num,integrals_array,mo_integrals_map) call get_mo_two_e_integrals_ij (ii,jj,mo_num,integrals_array,mo_integrals_map)
do p=1,mo_num do p=1,mo_num
do q=1,mo_num do q=1,mo_num