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Merge pull request #18 from QuantumPackage/dev-stable

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Improve 5idx
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AbdAmmar 2023-06-02 20:50:44 +02:00 committed by GitHub
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10 changed files with 247 additions and 211 deletions
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15
scripts/qp_import_trexio.py
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@ -17,6 +17,7 @@ import numpy as np
from functools import reduce
from ezfio import ezfio
from docopt import docopt
import qp_bitmasks
try:
import trexio
@ -453,6 +454,20 @@ def write_ezfio(trexio_filename, filename):
else:
print("None")
print("Determinant\t\t...\t", end=' ')
alpha = [ i for i in range(num_alpha) ]
beta = [ i for i in range(num_beta) ]
if trexio.has_mo_spin(trexio_file):
spin = trexio.read_mo_spin(trexio_file)
beta = [ i for i in range(mo_num) if spin[i] == 1 ]
beta = [ beta[i] for i in range(num_beta) ]
alpha = qp_bitmasks.BitMask(alpha)
beta = qp_bitmasks.BitMask(beta )
print(alpha)
print(beta)
print("OK")

6
scripts/utility/qp_bitmasks.py
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@ -22,7 +22,7 @@ def int_to_string(s):
assert s>=0
AssertionError
"""
assert type(s) in (int, long)
assert type(s) == int
assert s>=0
return '{s:0b}'.format(s=s)
@ -62,7 +62,7 @@ def int_to_bitmask(s,bit_kind_size=BIT_KIND_SIZE):
['1111111111111111111111111111111111111111111111111111111111110110']
>>>
"""
assert type(s) in (int, long)
assert type(s) == int
if s < 0:
s = s + (1 << bit_kind_size)
return ['{s:0{width}b}'.format(s=s,width=bit_kind_size)]
@ -104,7 +104,7 @@ class BitMask(object):
return self._data_int[i]
def __setitem__(self,i,value):
if type(value) in (int,long):
if type(value) == int :
self._data_int[i] = value
elif type(value) == str:
s = string_to_bitmask(value,bit_kind_size=self.bit_kind_size)[0]

3
src/ao_basis/cosgtos.irp.f
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@ -6,13 +6,14 @@ BEGIN_PROVIDER [ logical, use_cosgtos ]
logical :: has
PROVIDE ezfio_filename
use_cosgtos = .False.
if (mpi_master) then
call ezfio_has_ao_basis_use_cosgtos(has)
if (has) then
! write(6,'(A)') '.. >>>>> [ IO READ: use_cosgtos ] <<<<< ..'
call ezfio_get_ao_basis_use_cosgtos(use_cosgtos)
else
use_cosgtos = .False.
call ezfio_set_ao_basis_use_cosgtos(use_cosgtos)
endif
endif
IRP_IF MPI_DEBUG

115
src/bi_ort_ints/bi_ort_ints.irp.f
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@ -55,6 +55,7 @@ subroutine test_5idx
implicit none
integer :: i,k,j,l,m,n,ipoint
double precision :: accu, contrib,new,ref
double precision, external :: three_e_5_idx_exch12_bi_ort
i = 1
k = 1
n = 0
@ -64,18 +65,21 @@ subroutine test_5idx
do j = 1, mo_num
do l = 1, mo_num
do m = 1, mo_num
! if (dabs(three_e_5_idx_direct_bi_ort(m,l,j,k,i) - three_e_5_idx_exch12_bi_ort(m,l,i,k,j)) > 1.d-10) then
! stop
! endif
new = three_e_5_idx_direct_bi_ort(m,l,j,k,i)
ref = three_e_5_idx_direct_bi_ort_old(m,l,j,k,i)
contrib = dabs(new - ref)
accu += contrib
if(contrib .gt. 1.d-10)then
print*,'direct'
print*,i,k,j,l,m
print*,ref,new,contrib
stop
endif
! new = three_e_5_idx_direct_bi_ort(m,l,j,k,i)
! ref = three_e_5_idx_direct_bi_ort_old(m,l,j,k,i)
! contrib = dabs(new - ref)
! accu += contrib
! if(contrib .gt. 1.d-10)then
! print*,'direct'
! print*,i,k,j,l,m
! print*,ref,new,contrib
! stop
! endif
!
new = three_e_5_idx_exch12_bi_ort(m,l,j,k,i)
ref = three_e_5_idx_exch12_bi_ort_old(m,l,j,k,i)
contrib = dabs(new - ref)
@ -86,51 +90,52 @@ subroutine test_5idx
print*,ref,new,contrib
stop
endif
!
! new = three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i)
! ref = three_e_5_idx_cycle_1_bi_ort_old(m,l,j,k,i)
! contrib = dabs(new - ref)
! accu += contrib
! if(contrib .gt. 1.d-10)then
! print*,'cycle1'
! print*,i,k,j,l,m
! print*,ref,new,contrib
! stop
! endif
!
! new = three_e_5_idx_cycle_2_bi_ort(m,l,j,k,i)
! ref = three_e_5_idx_cycle_2_bi_ort_old(m,l,j,k,i)
! contrib = dabs(new - ref)
! accu += contrib
! if(contrib .gt. 1.d-10)then
! print*,'cycle2'
! print*,i,k,j,l,m
! print*,ref,new,contrib
! stop
! endif
!
! new = three_e_5_idx_exch23_bi_ort(m,l,j,k,i)
! ref = three_e_5_idx_exch23_bi_ort_old(m,l,j,k,i)
! contrib = dabs(new - ref)
! accu += contrib
! if(contrib .gt. 1.d-10)then
! print*,'exch23'
! print*,i,k,j,l,m
! print*,ref,new,contrib
! stop
! endif
!
! new = three_e_5_idx_exch13_bi_ort(m,l,j,k,i)
! ref = three_e_5_idx_exch13_bi_ort_old(m,l,j,k,i)
! contrib = dabs(new - ref)
! accu += contrib
! if(contrib .gt. 1.d-10)then
! print*,'exch13'
! print*,i,k,j,l,m
! print*,ref,new,contrib
! stop
! endif
!
new = three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i)
ref = three_e_5_idx_cycle_1_bi_ort_old(m,l,j,k,i)
contrib = dabs(new - ref)
accu += contrib
if(contrib .gt. 1.d-10)then
print*,'cycle1'
print*,i,k,j,l,m
print*,ref,new,contrib
stop
endif
new = three_e_5_idx_cycle_2_bi_ort(m,l,j,k,i)
ref = three_e_5_idx_cycle_2_bi_ort_old(m,l,j,k,i)
contrib = dabs(new - ref)
accu += contrib
if(contrib .gt. 1.d-10)then
print*,'cycle2'
print*,i,k,j,l,m
print*,ref,new,contrib
stop
endif
new = three_e_5_idx_exch23_bi_ort(m,l,j,k,i)
ref = three_e_5_idx_exch23_bi_ort_old(m,l,j,k,i)
contrib = dabs(new - ref)
accu += contrib
if(contrib .gt. 1.d-10)then
print*,'exch23'
print*,i,k,j,l,m
print*,ref,new,contrib
stop
endif
new = three_e_5_idx_exch13_bi_ort(m,l,j,k,i)
ref = three_e_5_idx_exch13_bi_ort_old(m,l,j,k,i)
contrib = dabs(new - ref)
accu += contrib
if(contrib .gt. 1.d-10)then
print*,'exch13'
print*,i,k,j,l,m
print*,ref,new,contrib
stop
endif
enddo
enddo
enddo

10
src/bi_ort_ints/three_body_ijmkl.irp.f
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@ -1,7 +1,11 @@
! ---
double precision function three_e_5_idx_exch12_bi_ort(m,l,i,k,j) result(integral)
implicit none
integer, intent(in) :: m,l,j,k,i
integral = three_e_5_idx_direct_bi_ort(m,l,j,k,i)
end
BEGIN_PROVIDER [ double precision, three_e_5_idx_direct_bi_ort , (mo_num, mo_num, mo_num, mo_num, mo_num)]
&BEGIN_PROVIDER [ double precision, three_e_5_idx_exch12_bi_ort , (mo_num, mo_num, mo_num, mo_num, mo_num)]
&BEGIN_PROVIDER [ double precision, three_e_5_idx_exch23_bi_ort , (mo_num, mo_num, mo_num, mo_num, mo_num)]
&BEGIN_PROVIDER [ double precision, three_e_5_idx_exch13_bi_ort , (mo_num, mo_num, mo_num, mo_num, mo_num)]
&BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_1_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)]
@ -14,6 +18,8 @@
! three_e_5_idx_direct_bi_ort(m,l,j,k,i) = <mlk|-L|mji> ::: notice that i is the RIGHT MO and k is the LEFT MO
!
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
!
END_DOC
implicit none
@ -74,7 +80,6 @@
do j = 1, mo_num
do l = 1, mo_num
three_e_5_idx_direct_bi_ort(m,l,j,k,i) = - tmp_mat(l,j,k,i) - tmp_mat(k,i,l,j)
three_e_5_idx_exch12_bi_ort(m,l,j,k,i) = - tmp_mat(l,i,k,j) - tmp_mat(k,j,l,i)
enddo
enddo
enddo
@ -128,7 +133,6 @@
do j = 1, mo_num
do l = 1, mo_num
three_e_5_idx_direct_bi_ort(m,l,j,k,i) = three_e_5_idx_direct_bi_ort(m,l,j,k,i) - tmp_mat(l,j,k,i)
three_e_5_idx_exch12_bi_ort(m,l,j,k,i) = three_e_5_idx_exch12_bi_ort(m,l,j,k,i) - tmp_mat(l,i,k,j)
enddo
enddo
enddo

10
src/tc_bi_ortho/31.tc_bi_ortho.bats
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@ -4,12 +4,16 @@ source $QP_ROOT/tests/bats/common.bats.sh
source $QP_ROOT/quantum_package.rc
function get_e() {
grep "eigval_right_tc_bi_orth" $1 | cut -d '=' -f 2 | xargs
}
function run_Ne() {
qp set_file Ne_tc_scf
qp run cisd
qp run tc_bi_ortho | tee Ne_tc_scf.cisd_tc_bi_ortho.out
eref=-128.77020441279302
energy="$(grep "eigval_right_tc_bi_orth =" Ne_tc_scf.cisd_tc_bi_ortho.out)"
energy=$(get_e Ne_tc_scf.cisd_tc_bi_ortho.out)
eq $energy $eref 1e-6
}
@ -24,7 +28,7 @@ function run_C() {
qp run cisd
qp run tc_bi_ortho | tee C_tc_scf.cisd_tc_bi_ortho.out
eref=-37.757536149952514
energy="$(grep "eigval_right_tc_bi_orth =" C_tc_scf.cisd_tc_bi_ortho.out)"
energy=$(get_e C_tc_scf.cisd_tc_bi_ortho.out)
eq $energy $eref 1e-6
}
@ -38,7 +42,7 @@ function run_O() {
qp run cisd
qp run tc_bi_ortho | tee O_tc_scf.cisd_tc_bi_ortho.out
eref=-74.908518517716161
energy="$(grep "eigval_right_tc_bi_orth =" O_tc_scf.cisd_tc_bi_ortho.out)"
energy=$(get_e O_tc_scf.cisd_tc_bi_ortho.out)
eq $energy $eref 1e-6
}

3
src/tc_bi_ortho/slater_tc_3e_slow.irp.f
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@ -242,7 +242,8 @@ subroutine double_htilde_three_body_ints_bi_ort_slow(Nint, key_j, key_i, hthree)
do m = 1, Ne(ispin) ! direct(other_spin) - exchange(s1)
mm = occ(m,ispin)
direct_int = three_e_5_idx_direct_bi_ort(mm,p2,h2,p1,h1)
exchange_int = three_e_5_idx_exch12_bi_ort(mm,p2,h2,p1,h1)
! exchange_int = three_e_5_idx_exch12_bi_ort(mm,p2,h2,p1,h1)
exchange_int = three_e_5_idx_direct_bi_ort(mm,p2,h1,p1,h2)
hthree += direct_int - exchange_int
enddo
do m = 1, Ne(s1) ! pure contribution from s1

3
src/tc_bi_ortho/slater_tc_opt.irp.f
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@ -13,8 +13,7 @@ subroutine provide_all_three_ints_bi_ortho
PROVIDE three_e_4_idx_exch23_bi_ort three_e_4_idx_exch13_bi_ort three_e_4_idx_exch12_bi_ort
endif
if(.not.double_normal_ord.and.three_e_5_idx_term)then
PROVIDE three_e_5_idx_direct_bi_ort three_e_5_idx_cycle_1_bi_ort three_e_5_idx_cycle_2_bi_ort
PROVIDE three_e_5_idx_exch23_bi_ort three_e_5_idx_exch13_bi_ort three_e_5_idx_exch12_bi_ort
PROVIDE three_e_5_idx_direct_bi_ort
elseif (double_normal_ord .and. (.not. three_e_5_idx_term))then
PROVIDE normal_two_body_bi_orth
endif

18
src/tc_bi_ortho/slater_tc_opt_double.irp.f
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@ -136,11 +136,13 @@ subroutine three_comp_two_e_elem(key_i,h1,h2,p1,p2,s1,s2,hthree)
! exchange between (h1,p1) and (h2,p2)
ipart=occ_particle(i,ispin)
direct_int = three_e_5_idx_direct_bi_ort(ipart,p2,h2,p1,h1)
exchange_int = three_e_5_idx_exch12_bi_ort(ipart,p2,h2,p1,h1)
! exchange_int = three_e_5_idx_exch12_bi_ort(ipart,p2,h2,p1,h1)
exchange_int = three_e_5_idx_direct_bi_ort(ipart,p2,h1,p1,h2)
hthree += direct_int - exchange_int
ihole=occ_hole(i,ispin)
direct_int = three_e_5_idx_direct_bi_ort(ihole,p2,h2,p1,h1)
exchange_int = three_e_5_idx_exch12_bi_ort(ihole,p2,h2,p1,h1)
! exchange_int = three_e_5_idx_exch12_bi_ort(ihole,p2,h2,p1,h1)
exchange_int = three_e_5_idx_direct_bi_ort(ihole,p2,h1,p1,h2)
hthree -= direct_int - exchange_int
enddo
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
@ -163,11 +165,13 @@ subroutine three_comp_two_e_elem(key_i,h1,h2,p1,p2,s1,s2,hthree)
! exchange between (h1,p1) and (h2,p2)
ipart=occ_particle(i,ispin)
direct_int = three_e_5_idx_direct_bi_ort(ipart,p2,h2,p1,h1)
exchange_int = three_e_5_idx_exch12_bi_ort(ipart,p2,h2,p1,h1)
! exchange_int = three_e_5_idx_exch12_bi_ort(ipart,p2,h2,p1,h1)
exchange_int = three_e_5_idx_direct_bi_ort(ipart,p2,h1,p1,h2)
hthree += direct_int - exchange_int
ihole=occ_hole(i,ispin)
direct_int = three_e_5_idx_direct_bi_ort(ihole,p2,h2,p1,h1)
exchange_int = three_e_5_idx_exch12_bi_ort(ihole,p2,h2,p1,h1)
! exchange_int = three_e_5_idx_exch12_bi_ort(ihole,p2,h2,p1,h1)
exchange_int = three_e_5_idx_direct_bi_ort(ihole,p2,h1,p1,h2)
hthree -= direct_int - exchange_int
enddo
else ! (h1,p1) == alpha/(h2,p2) == beta
@ -342,7 +346,8 @@ subroutine give_contrib_for_aaaa(h1,h2,p1,p2,occ,Ne,contrib)
m = occ(mm,2)
direct_int = three_e_5_idx_direct_bi_ort(mm,p2,h2,p1,h1)
! exchange between (h1,p1) and (h2,p2)
exchange_int = three_e_5_idx_exch12_bi_ort(mm,p2,h2,p1,h1)
! exchange_int = three_e_5_idx_exch12_bi_ort(mm,p2,h2,p1,h1)
exchange_int = three_e_5_idx_direct_bi_ort(mm,p2,h1,p1,h2)
contrib += direct_int - exchange_int
enddo
end
@ -415,7 +420,8 @@ subroutine give_contrib_for_bbbb(h1,h2,p1,p2,occ,Ne,contrib)
m = occ(mm,1)
direct_int = three_e_5_idx_direct_bi_ort(mm,p2,h2,p1,h1)
! exchange between (h1,p1) and (h2,p2)
exchange_int = three_e_5_idx_exch12_bi_ort(mm,p2,h2,p1,h1)
! exchange_int = three_e_5_idx_exch12_bi_ort(mm,p2,h2,p1,h1)
exchange_int = three_e_5_idx_direct_bi_ort(mm,p2,h1,p1,h2)
contrib += direct_int - exchange_int
enddo
end

3
src/tc_bi_ortho/symmetrized_3_e_int.irp.f
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@ -107,5 +107,6 @@ double precision function three_e_double_parrallel_spin(m,l,j,k,i)
three_e_double_parrallel_spin = three_e_5_idx_direct_bi_ort(m,l,j,k,i) ! direct
three_e_double_parrallel_spin += three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i) + three_e_5_idx_cycle_2_bi_ort(m,l,j,k,i) & ! two cyclic permutations
- three_e_5_idx_exch23_bi_ort(m,l,j,k,i) - three_e_5_idx_exch13_bi_ort(m,l,j,k,i) & ! two first exchange
- three_e_5_idx_exch12_bi_ort(m,l,j,k,i) ! last exchange
! - three_e_5_idx_exch12_bi_ort(m,l,j,k,i) ! last exchange
- three_e_5_idx_direct_bi_ort(m,l,i,k,j) ! last exchange
end