mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-09-12 10:48:31 +02:00
commit
9500fb03a9
@ -17,6 +17,7 @@ import numpy as np
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from functools import reduce
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from functools import reduce
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from ezfio import ezfio
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from ezfio import ezfio
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from docopt import docopt
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from docopt import docopt
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import qp_bitmasks
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try:
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try:
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import trexio
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import trexio
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@ -453,6 +454,20 @@ def write_ezfio(trexio_filename, filename):
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else:
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else:
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print("None")
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print("None")
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print("Determinant\t\t...\t", end=' ')
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alpha = [ i for i in range(num_alpha) ]
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beta = [ i for i in range(num_beta) ]
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if trexio.has_mo_spin(trexio_file):
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spin = trexio.read_mo_spin(trexio_file)
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beta = [ i for i in range(mo_num) if spin[i] == 1 ]
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beta = [ beta[i] for i in range(num_beta) ]
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alpha = qp_bitmasks.BitMask(alpha)
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beta = qp_bitmasks.BitMask(beta )
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print(alpha)
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print(beta)
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print("OK")
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@ -22,7 +22,7 @@ def int_to_string(s):
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assert s>=0
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assert s>=0
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AssertionError
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AssertionError
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"""
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"""
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assert type(s) in (int, long)
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assert type(s) == int
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assert s>=0
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assert s>=0
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return '{s:0b}'.format(s=s)
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return '{s:0b}'.format(s=s)
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@ -62,7 +62,7 @@ def int_to_bitmask(s,bit_kind_size=BIT_KIND_SIZE):
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['1111111111111111111111111111111111111111111111111111111111110110']
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['1111111111111111111111111111111111111111111111111111111111110110']
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>>>
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>>>
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"""
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"""
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assert type(s) in (int, long)
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assert type(s) == int
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if s < 0:
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if s < 0:
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s = s + (1 << bit_kind_size)
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s = s + (1 << bit_kind_size)
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return ['{s:0{width}b}'.format(s=s,width=bit_kind_size)]
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return ['{s:0{width}b}'.format(s=s,width=bit_kind_size)]
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@ -104,7 +104,7 @@ class BitMask(object):
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return self._data_int[i]
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return self._data_int[i]
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def __setitem__(self,i,value):
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def __setitem__(self,i,value):
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if type(value) in (int,long):
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if type(value) == int :
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self._data_int[i] = value
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self._data_int[i] = value
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elif type(value) == str:
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elif type(value) == str:
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s = string_to_bitmask(value,bit_kind_size=self.bit_kind_size)[0]
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s = string_to_bitmask(value,bit_kind_size=self.bit_kind_size)[0]
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@ -6,13 +6,14 @@ BEGIN_PROVIDER [ logical, use_cosgtos ]
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logical :: has
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logical :: has
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PROVIDE ezfio_filename
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PROVIDE ezfio_filename
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use_cosgtos = .False.
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if (mpi_master) then
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if (mpi_master) then
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call ezfio_has_ao_basis_use_cosgtos(has)
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call ezfio_has_ao_basis_use_cosgtos(has)
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if (has) then
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if (has) then
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! write(6,'(A)') '.. >>>>> [ IO READ: use_cosgtos ] <<<<< ..'
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! write(6,'(A)') '.. >>>>> [ IO READ: use_cosgtos ] <<<<< ..'
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call ezfio_get_ao_basis_use_cosgtos(use_cosgtos)
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call ezfio_get_ao_basis_use_cosgtos(use_cosgtos)
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else
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else
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use_cosgtos = .False.
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call ezfio_set_ao_basis_use_cosgtos(use_cosgtos)
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endif
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endif
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endif
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endif
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IRP_IF MPI_DEBUG
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IRP_IF MPI_DEBUG
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@ -55,6 +55,7 @@ subroutine test_5idx
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implicit none
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implicit none
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integer :: i,k,j,l,m,n,ipoint
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integer :: i,k,j,l,m,n,ipoint
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double precision :: accu, contrib,new,ref
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double precision :: accu, contrib,new,ref
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double precision, external :: three_e_5_idx_exch12_bi_ort
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i = 1
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i = 1
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k = 1
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k = 1
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n = 0
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n = 0
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@ -64,18 +65,21 @@ subroutine test_5idx
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do j = 1, mo_num
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do j = 1, mo_num
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do l = 1, mo_num
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do l = 1, mo_num
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do m = 1, mo_num
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do m = 1, mo_num
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! 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
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! stop
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! endif
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new = three_e_5_idx_direct_bi_ort(m,l,j,k,i)
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! new = three_e_5_idx_direct_bi_ort(m,l,j,k,i)
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ref = three_e_5_idx_direct_bi_ort_old(m,l,j,k,i)
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! ref = three_e_5_idx_direct_bi_ort_old(m,l,j,k,i)
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contrib = dabs(new - ref)
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! contrib = dabs(new - ref)
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accu += contrib
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! accu += contrib
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if(contrib .gt. 1.d-10)then
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! if(contrib .gt. 1.d-10)then
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print*,'direct'
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! print*,'direct'
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print*,i,k,j,l,m
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! print*,i,k,j,l,m
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print*,ref,new,contrib
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! print*,ref,new,contrib
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stop
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! stop
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endif
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! endif
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!
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new = three_e_5_idx_exch12_bi_ort(m,l,j,k,i)
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new = three_e_5_idx_exch12_bi_ort(m,l,j,k,i)
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ref = three_e_5_idx_exch12_bi_ort_old(m,l,j,k,i)
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ref = three_e_5_idx_exch12_bi_ort_old(m,l,j,k,i)
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contrib = dabs(new - ref)
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contrib = dabs(new - ref)
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@ -86,51 +90,52 @@ subroutine test_5idx
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print*,ref,new,contrib
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print*,ref,new,contrib
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stop
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stop
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endif
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endif
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!
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! new = three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i)
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! ref = three_e_5_idx_cycle_1_bi_ort_old(m,l,j,k,i)
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! contrib = dabs(new - ref)
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! accu += contrib
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! if(contrib .gt. 1.d-10)then
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! print*,'cycle1'
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! print*,i,k,j,l,m
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! print*,ref,new,contrib
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! stop
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! endif
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!
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! new = three_e_5_idx_cycle_2_bi_ort(m,l,j,k,i)
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! ref = three_e_5_idx_cycle_2_bi_ort_old(m,l,j,k,i)
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! contrib = dabs(new - ref)
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! accu += contrib
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! if(contrib .gt. 1.d-10)then
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! print*,'cycle2'
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! print*,i,k,j,l,m
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! print*,ref,new,contrib
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! stop
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! endif
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!
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! new = three_e_5_idx_exch23_bi_ort(m,l,j,k,i)
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! ref = three_e_5_idx_exch23_bi_ort_old(m,l,j,k,i)
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! contrib = dabs(new - ref)
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! accu += contrib
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! if(contrib .gt. 1.d-10)then
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! print*,'exch23'
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! print*,i,k,j,l,m
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! print*,ref,new,contrib
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! stop
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! endif
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!
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! new = three_e_5_idx_exch13_bi_ort(m,l,j,k,i)
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! ref = three_e_5_idx_exch13_bi_ort_old(m,l,j,k,i)
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! contrib = dabs(new - ref)
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! accu += contrib
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! if(contrib .gt. 1.d-10)then
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! print*,'exch13'
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! print*,i,k,j,l,m
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! print*,ref,new,contrib
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! stop
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! endif
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!
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!
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new = three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i)
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ref = three_e_5_idx_cycle_1_bi_ort_old(m,l,j,k,i)
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contrib = dabs(new - ref)
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accu += contrib
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if(contrib .gt. 1.d-10)then
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print*,'cycle1'
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print*,i,k,j,l,m
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print*,ref,new,contrib
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stop
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endif
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new = three_e_5_idx_cycle_2_bi_ort(m,l,j,k,i)
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ref = three_e_5_idx_cycle_2_bi_ort_old(m,l,j,k,i)
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contrib = dabs(new - ref)
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accu += contrib
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if(contrib .gt. 1.d-10)then
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print*,'cycle2'
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print*,i,k,j,l,m
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print*,ref,new,contrib
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stop
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endif
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new = three_e_5_idx_exch23_bi_ort(m,l,j,k,i)
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ref = three_e_5_idx_exch23_bi_ort_old(m,l,j,k,i)
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contrib = dabs(new - ref)
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accu += contrib
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if(contrib .gt. 1.d-10)then
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print*,'exch23'
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print*,i,k,j,l,m
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print*,ref,new,contrib
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stop
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endif
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new = three_e_5_idx_exch13_bi_ort(m,l,j,k,i)
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ref = three_e_5_idx_exch13_bi_ort_old(m,l,j,k,i)
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contrib = dabs(new - ref)
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accu += contrib
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if(contrib .gt. 1.d-10)then
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print*,'exch13'
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print*,i,k,j,l,m
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print*,ref,new,contrib
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stop
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endif
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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@ -1,7 +1,11 @@
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! ---
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! ---
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double precision function three_e_5_idx_exch12_bi_ort(m,l,i,k,j) result(integral)
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implicit none
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integer, intent(in) :: m,l,j,k,i
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integral = three_e_5_idx_direct_bi_ort(m,l,j,k,i)
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end
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BEGIN_PROVIDER [ double precision, three_e_5_idx_direct_bi_ort , (mo_num, mo_num, mo_num, mo_num, mo_num)]
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BEGIN_PROVIDER [ double precision, three_e_5_idx_direct_bi_ort , (mo_num, mo_num, mo_num, mo_num, mo_num)]
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&BEGIN_PROVIDER [ double precision, three_e_5_idx_exch12_bi_ort , (mo_num, mo_num, mo_num, mo_num, mo_num)]
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&BEGIN_PROVIDER [ double precision, three_e_5_idx_exch23_bi_ort , (mo_num, mo_num, mo_num, mo_num, mo_num)]
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&BEGIN_PROVIDER [ double precision, three_e_5_idx_exch23_bi_ort , (mo_num, mo_num, mo_num, mo_num, mo_num)]
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&BEGIN_PROVIDER [ double precision, three_e_5_idx_exch13_bi_ort , (mo_num, mo_num, mo_num, mo_num, mo_num)]
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&BEGIN_PROVIDER [ double precision, three_e_5_idx_exch13_bi_ort , (mo_num, mo_num, mo_num, mo_num, mo_num)]
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&BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_1_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)]
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&BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_1_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)]
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@ -14,6 +18,8 @@
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! 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
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! 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
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!
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!
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! 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
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! 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
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!
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END_DOC
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END_DOC
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implicit none
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implicit none
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@ -74,7 +80,6 @@
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do j = 1, mo_num
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do j = 1, mo_num
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do l = 1, mo_num
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do l = 1, mo_num
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three_e_5_idx_direct_bi_ort(m,l,j,k,i) = - tmp_mat(l,j,k,i) - tmp_mat(k,i,l,j)
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three_e_5_idx_direct_bi_ort(m,l,j,k,i) = - tmp_mat(l,j,k,i) - tmp_mat(k,i,l,j)
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three_e_5_idx_exch12_bi_ort(m,l,j,k,i) = - tmp_mat(l,i,k,j) - tmp_mat(k,j,l,i)
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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@ -128,7 +133,6 @@
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do j = 1, mo_num
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do j = 1, mo_num
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do l = 1, mo_num
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do l = 1, mo_num
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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)
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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)
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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)
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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@ -4,12 +4,16 @@ source $QP_ROOT/tests/bats/common.bats.sh
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source $QP_ROOT/quantum_package.rc
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source $QP_ROOT/quantum_package.rc
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function get_e() {
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grep "eigval_right_tc_bi_orth" $1 | cut -d '=' -f 2 | xargs
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}
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function run_Ne() {
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function run_Ne() {
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qp set_file Ne_tc_scf
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qp set_file Ne_tc_scf
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qp run cisd
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qp run cisd
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qp run tc_bi_ortho | tee Ne_tc_scf.cisd_tc_bi_ortho.out
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qp run tc_bi_ortho | tee Ne_tc_scf.cisd_tc_bi_ortho.out
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eref=-128.77020441279302
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eref=-128.77020441279302
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energy="$(grep "eigval_right_tc_bi_orth =" Ne_tc_scf.cisd_tc_bi_ortho.out)"
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energy=$(get_e Ne_tc_scf.cisd_tc_bi_ortho.out)
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eq $energy $eref 1e-6
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eq $energy $eref 1e-6
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}
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}
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@ -24,7 +28,7 @@ function run_C() {
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qp run cisd
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qp run cisd
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qp run tc_bi_ortho | tee C_tc_scf.cisd_tc_bi_ortho.out
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qp run tc_bi_ortho | tee C_tc_scf.cisd_tc_bi_ortho.out
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eref=-37.757536149952514
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eref=-37.757536149952514
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energy="$(grep "eigval_right_tc_bi_orth =" C_tc_scf.cisd_tc_bi_ortho.out)"
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energy=$(get_e C_tc_scf.cisd_tc_bi_ortho.out)
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eq $energy $eref 1e-6
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eq $energy $eref 1e-6
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}
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}
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@ -38,7 +42,7 @@ function run_O() {
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qp run cisd
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qp run cisd
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qp run tc_bi_ortho | tee O_tc_scf.cisd_tc_bi_ortho.out
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qp run tc_bi_ortho | tee O_tc_scf.cisd_tc_bi_ortho.out
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eref=-74.908518517716161
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eref=-74.908518517716161
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energy="$(grep "eigval_right_tc_bi_orth =" O_tc_scf.cisd_tc_bi_ortho.out)"
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energy=$(get_e O_tc_scf.cisd_tc_bi_ortho.out)
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eq $energy $eref 1e-6
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eq $energy $eref 1e-6
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}
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}
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@ -242,7 +242,8 @@ subroutine double_htilde_three_body_ints_bi_ort_slow(Nint, key_j, key_i, hthree)
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do m = 1, Ne(ispin) ! direct(other_spin) - exchange(s1)
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do m = 1, Ne(ispin) ! direct(other_spin) - exchange(s1)
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mm = occ(m,ispin)
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mm = occ(m,ispin)
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direct_int = three_e_5_idx_direct_bi_ort(mm,p2,h2,p1,h1)
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direct_int = three_e_5_idx_direct_bi_ort(mm,p2,h2,p1,h1)
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||||||
exchange_int = three_e_5_idx_exch12_bi_ort(mm,p2,h2,p1,h1)
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! exchange_int = three_e_5_idx_exch12_bi_ort(mm,p2,h2,p1,h1)
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exchange_int = three_e_5_idx_direct_bi_ort(mm,p2,h1,p1,h2)
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hthree += direct_int - exchange_int
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hthree += direct_int - exchange_int
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enddo
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enddo
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do m = 1, Ne(s1) ! pure contribution from s1
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do m = 1, Ne(s1) ! pure contribution from s1
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@ -13,8 +13,7 @@ subroutine provide_all_three_ints_bi_ortho
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PROVIDE three_e_4_idx_exch23_bi_ort three_e_4_idx_exch13_bi_ort three_e_4_idx_exch12_bi_ort
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PROVIDE three_e_4_idx_exch23_bi_ort three_e_4_idx_exch13_bi_ort three_e_4_idx_exch12_bi_ort
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endif
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endif
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if(.not.double_normal_ord.and.three_e_5_idx_term)then
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if(.not.double_normal_ord.and.three_e_5_idx_term)then
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PROVIDE three_e_5_idx_direct_bi_ort three_e_5_idx_cycle_1_bi_ort three_e_5_idx_cycle_2_bi_ort
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PROVIDE three_e_5_idx_direct_bi_ort
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PROVIDE three_e_5_idx_exch23_bi_ort three_e_5_idx_exch13_bi_ort three_e_5_idx_exch12_bi_ort
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elseif (double_normal_ord .and. (.not. three_e_5_idx_term))then
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elseif (double_normal_ord .and. (.not. three_e_5_idx_term))then
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PROVIDE normal_two_body_bi_orth
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PROVIDE normal_two_body_bi_orth
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||||||
endif
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endif
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@ -136,11 +136,13 @@ subroutine three_comp_two_e_elem(key_i,h1,h2,p1,p2,s1,s2,hthree)
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! exchange between (h1,p1) and (h2,p2)
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! exchange between (h1,p1) and (h2,p2)
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||||||
ipart=occ_particle(i,ispin)
|
ipart=occ_particle(i,ispin)
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||||||
direct_int = three_e_5_idx_direct_bi_ort(ipart,p2,h2,p1,h1)
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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)
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! exchange_int = three_e_5_idx_exch12_bi_ort(ipart,p2,h2,p1,h1)
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||||||
|
exchange_int = three_e_5_idx_direct_bi_ort(ipart,p2,h1,p1,h2)
|
||||||
hthree += direct_int - exchange_int
|
hthree += direct_int - exchange_int
|
||||||
ihole=occ_hole(i,ispin)
|
ihole=occ_hole(i,ispin)
|
||||||
direct_int = three_e_5_idx_direct_bi_ort(ihole,p2,h2,p1,h1)
|
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
|
hthree -= direct_int - exchange_int
|
||||||
enddo
|
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)
|
! exchange between (h1,p1) and (h2,p2)
|
||||||
ipart=occ_particle(i,ispin)
|
ipart=occ_particle(i,ispin)
|
||||||
direct_int = three_e_5_idx_direct_bi_ort(ipart,p2,h2,p1,h1)
|
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
|
hthree += direct_int - exchange_int
|
||||||
ihole=occ_hole(i,ispin)
|
ihole=occ_hole(i,ispin)
|
||||||
direct_int = three_e_5_idx_direct_bi_ort(ihole,p2,h2,p1,h1)
|
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
|
hthree -= direct_int - exchange_int
|
||||||
enddo
|
enddo
|
||||||
else ! (h1,p1) == alpha/(h2,p2) == beta
|
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)
|
m = occ(mm,2)
|
||||||
direct_int = three_e_5_idx_direct_bi_ort(mm,p2,h2,p1,h1)
|
direct_int = three_e_5_idx_direct_bi_ort(mm,p2,h2,p1,h1)
|
||||||
! exchange between (h1,p1) and (h2,p2)
|
! 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
|
contrib += direct_int - exchange_int
|
||||||
enddo
|
enddo
|
||||||
end
|
end
|
||||||
@ -415,7 +420,8 @@ subroutine give_contrib_for_bbbb(h1,h2,p1,p2,occ,Ne,contrib)
|
|||||||
m = occ(mm,1)
|
m = occ(mm,1)
|
||||||
direct_int = three_e_5_idx_direct_bi_ort(mm,p2,h2,p1,h1)
|
direct_int = three_e_5_idx_direct_bi_ort(mm,p2,h2,p1,h1)
|
||||||
! exchange between (h1,p1) and (h2,p2)
|
! 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
|
contrib += direct_int - exchange_int
|
||||||
enddo
|
enddo
|
||||||
end
|
end
|
||||||
|
@ -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_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_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_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
|
end
|
||||||
|
Loading…
Reference in New Issue
Block a user