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Accelerated mono-excitations (mipi miip)

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This commit is contained in:
Anthony Scemama 2016-10-28 22:26:20 +02:00
parent 156a3f551b
commit 3946c710fe
3 changed files with 40 additions and 117 deletions
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127
src/Determinants/slater_rules.irp.f
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@ -515,8 +515,6 @@ subroutine i_H_j(key_i,key_j,Nint,hij)
integer :: occ(Nint*bit_kind_size,2)
double precision :: diag_H_mat_elem, phase,phase_2
integer :: n_occ_ab(2)
logical :: has_mipi(Nint*bit_kind_size)
double precision :: mipi(Nint*bit_kind_size), miip(Nint*bit_kind_size)
PROVIDE mo_bielec_integrals_in_map mo_integrals_map
ASSERT (Nint > 0)
@ -568,59 +566,27 @@ subroutine i_H_j(key_i,key_j,Nint,hij)
call get_mono_excitation(key_i,key_j,exc,phase,Nint)
!DIR$ FORCEINLINE
call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint)
has_mipi = .False.
if (exc(0,1,1) == 1) then
! Mono alpha
m = exc(1,1,1)
p = exc(1,2,1)
do k = 1, elec_alpha_num
i = occ(k,1)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
has_mipi(i) = .True.
endif
hij = hij + mo_bielec_integral_mipi_anti(occ(k,1),m,p)
enddo
do k = 1, elec_beta_num
i = occ(k,2)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
has_mipi(i) = .True.
endif
enddo
do k = 1, elec_alpha_num
hij = hij + mipi(occ(k,1)) - miip(occ(k,1))
enddo
do k = 1, elec_beta_num
hij = hij + mipi(occ(k,2))
hij = hij + mo_bielec_integral_mipi(occ(k,2),m,p)
enddo
else
! Mono beta
m = exc(1,1,2)
p = exc(1,2,2)
do k = 1, elec_beta_num
i = occ(k,2)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
has_mipi(i) = .True.
endif
enddo
do k = 1, elec_alpha_num
i = occ(k,1)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
has_mipi(i) = .True.
endif
enddo
do k = 1, elec_alpha_num
hij = hij + mipi(occ(k,1))
hij = hij + mo_bielec_integral_mipi(occ(k,1),m,p)
enddo
do k = 1, elec_beta_num
hij = hij + mipi(occ(k,2)) - miip(occ(k,2))
hij = hij + mo_bielec_integral_mipi_anti(occ(k,2),m,p)
enddo
endif
@ -651,8 +617,6 @@ subroutine i_H_j_phase_out(key_i,key_j,Nint,hij,phase,exc,degree)
integer :: occ(Nint*bit_kind_size,2)
double precision :: diag_H_mat_elem
integer :: n_occ_ab(2)
logical :: has_mipi(Nint*bit_kind_size)
double precision :: mipi(Nint*bit_kind_size), miip(Nint*bit_kind_size)
PROVIDE mo_bielec_integrals_in_map mo_integrals_map
ASSERT (Nint > 0)
@ -704,59 +668,27 @@ subroutine i_H_j_phase_out(key_i,key_j,Nint,hij,phase,exc,degree)
call get_mono_excitation(key_i,key_j,exc,phase,Nint)
!DIR$ FORCEINLINE
call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint)
has_mipi = .False.
if (exc(0,1,1) == 1) then
! Mono alpha
m = exc(1,1,1)
p = exc(1,2,1)
do k = 1, elec_alpha_num
i = occ(k,1)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
has_mipi(i) = .True.
endif
hij = hij + mo_bielec_integral_mipi_anti(occ(k,1),m,p)
enddo
do k = 1, elec_beta_num
i = occ(k,2)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
has_mipi(i) = .True.
endif
enddo
do k = 1, elec_alpha_num
hij = hij + mipi(occ(k,1)) - miip(occ(k,1))
enddo
do k = 1, elec_beta_num
hij = hij + mipi(occ(k,2))
hij = hij + mo_bielec_integral_mipi(occ(k,2),m,p)
enddo
else
! Mono beta
m = exc(1,1,2)
p = exc(1,2,2)
do k = 1, elec_beta_num
i = occ(k,2)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
has_mipi(i) = .True.
endif
enddo
do k = 1, elec_alpha_num
i = occ(k,1)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
has_mipi(i) = .True.
endif
enddo
do k = 1, elec_alpha_num
hij = hij + mipi(occ(k,1))
hij = hij + mo_bielec_integral_mipi(occ(k,1),m,p)
enddo
do k = 1, elec_beta_num
hij = hij + mipi(occ(k,2)) - miip(occ(k,2))
hij = hij + mo_bielec_integral_mipi_anti(occ(k,2),m,p)
enddo
endif
@ -787,8 +719,6 @@ subroutine i_H_j_verbose(key_i,key_j,Nint,hij,hmono,hdouble)
integer :: occ(Nint*bit_kind_size,2)
double precision :: diag_H_mat_elem, phase,phase_2
integer :: n_occ_ab(2)
logical :: has_mipi(Nint*bit_kind_size)
double precision :: mipi(Nint*bit_kind_size), miip(Nint*bit_kind_size)
PROVIDE mo_bielec_integrals_in_map mo_integrals_map
ASSERT (Nint > 0)
@ -842,59 +772,26 @@ subroutine i_H_j_verbose(key_i,key_j,Nint,hij,hmono,hdouble)
call get_mono_excitation(key_i,key_j,exc,phase,Nint)
!DIR$ FORCEINLINE
call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint)
has_mipi = .False.
if (exc(0,1,1) == 1) then
! Mono alpha
m = exc(1,1,1)
p = exc(1,2,1)
do k = 1, elec_alpha_num
i = occ(k,1)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
has_mipi(i) = .True.
endif
hdouble = hdouble + mo_bielec_integral_mipi_anti(occ(k,1),m,p)
enddo
do k = 1, elec_beta_num
i = occ(k,2)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
has_mipi(i) = .True.
endif
enddo
do k = 1, elec_alpha_num
hdouble = hdouble + mipi(occ(k,1)) - miip(occ(k,1))
enddo
do k = 1, elec_beta_num
hdouble = hdouble + mipi(occ(k,2))
hdouble = hdouble + mo_bielec_integral_mipi(occ(k,2),m,p)
enddo
else
! Mono beta
m = exc(1,1,2)
p = exc(1,2,2)
do k = 1, elec_beta_num
i = occ(k,2)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
has_mipi(i) = .True.
endif
enddo
do k = 1, elec_alpha_num
i = occ(k,1)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
has_mipi(i) = .True.
endif
enddo
do k = 1, elec_alpha_num
hdouble = hdouble + mipi(occ(k,1))
hdouble = hdouble + mo_bielec_integral_mipi(occ(k,1),m,p)
enddo
do k = 1, elec_beta_num
hdouble = hdouble + mipi(occ(k,2)) - miip(occ(k,2))
hdouble = hdouble + mo_bielec_integral_mipi_anti(occ(k,2),m,p)
enddo
endif

1
src/Integrals_Bielec/map_integrals.irp.f
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@ -370,6 +370,7 @@ BEGIN_PROVIDER [ double precision, mo_integrals_cache, (0:64*64*64*64) ]
END_PROVIDER
double precision function get_mo_bielec_integral(i,j,k,l,map)
use map_module
implicit none

25
src/Integrals_Bielec/mo_bi_integrals.irp.f
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@ -467,6 +467,31 @@ END_PROVIDER
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_bielec_integral_mipi, (mo_tot_num_align,mo_tot_num,mo_tot_num) ]
&BEGIN_PROVIDER [ double precision, mo_bielec_integral_mipi_anti, (mo_tot_num_align,mo_tot_num,mo_tot_num) ]
implicit none
BEGIN_DOC
! <mi|pi> and <mi|pi> - <mi|ip>. Indices are (i,m,p)
END_DOC
integer :: m,i,p
double precision :: get_mo_bielec_integral
PROVIDE mo_bielec_integrals_in_map
mo_bielec_integral_mipi = 0.d0
mo_bielec_integral_mipi_anti = 0.d0
do p=1,mo_tot_num
do m=1,mo_tot_num
do i=1,mo_tot_num
mo_bielec_integral_mipi(i,m,p) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
mo_bielec_integral_mipi_anti(i,m,p) = mo_bielec_integral_mipi(i,m,p) - get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_bielec_integral_schwartz,(mo_tot_num,mo_tot_num) ]