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Merge pull request #343 from QuantumPackage/dev-stable
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Dev stable
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AbdAmmar 2024-08-24 22:03:54 +02:00 committed by GitHub
commit dd79aac20a
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GPG Key ID: B5690EEEBB952194
281 changed files with 11723 additions and 13169 deletions
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23
bin/zcat
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@ -1,23 +0,0 @@
#!/bin/bash
# On Darwin: try gzcat if available, otherwise use Python
if [[ $(uname -s) = Darwin ]] ; then
which gzcat &> /dev/null
if [[ $? -eq 0 ]] ; then
exec gzcat $@
else
exec python3 << EOF
import sys
import gzip
with gzip.open("$1", "rt") as f:
print(f.read())
EOF
fi
else
SCRIPTPATH="$( cd -- "$(dirname "$0")" >/dev/null 2>&1 ; pwd -P )"
command=$(which -a zcat | grep -v "$SCRIPTPATH/" | head -1)
exec $command $@
fi

63
config/gfortran_debug_mkl.cfg Normal file
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@ -0,0 +1,63 @@
# Common flags
##############
#
# -ffree-line-length-none : Needed for IRPF90 which produces long lines
# -lblas -llapack : Link with libblas and liblapack libraries provided by the system
# -I . : Include the curent directory (Mandatory)
#
# --ninja : Allow the utilisation of ninja. (Mandatory)
# --align=32 : Align all provided arrays on a 32-byte boundary
#
#
[COMMON]
FC : gfortran -g -ffree-line-length-none -I . -fPIC -std=legacy
LAPACK_LIB : -I${MKLROOT}/include -L${MKLROOT}/lib/intel64 -Wl,--no-as-needed -lmkl_gf_lp64 -lmkl_core -lpthread -lm -ldl -lmkl_gnu_thread -lgomp -fopenmp
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED
# Global options
################
#
# 1 : Activate
# 0 : Deactivate
#
[OPTION]
MODE : DEBUG ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 0 ; Enable cache_compile.py
OPENMP : 1 ; Append OpenMP flags
# Optimization flags
####################
#
# -Ofast : Disregard strict standards compliance. Enables all -O3 optimizations.
# It also enables optimizations that are not valid
# for all standard-compliant programs. It turns on
# -ffast-math and the Fortran-specific
# -fno-protect-parens and -fstack-arrays.
[OPT]
FCFLAGS : -Ofast
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -Ofast
# Debugging flags
#################
#
# -fcheck=all : Checks uninitialized variables, array subscripts, etc...
# -g : Extra debugging information
#
[DEBUG]
#FCFLAGS : -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -Wuninitialized -fbacktrace -ffpe-trap=zero,overflow,underflow -finit-real=nan
FCFLAGS : -g -mavx -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -Wuninitialized -fbacktrace -ffpe-trap=zero,overflow -finit-real=nan
# OpenMP flags
#################
#
[OPENMP]
FC : -fopenmp
IRPF90_FLAGS : --openmp

40
configure vendored
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@ -40,14 +40,16 @@ Usage:
$(basename $0) -c <file>
$(basename $0) -h
$(basename $0) -i <package>
$(basename $0) -g [nvidia|intel|none]
Options:
-c <file> Define a COMPILATION configuration file,
in "${QP_ROOT}/config/".
-h Print the HELP message
-i <package> INSTALL <package>. Use at your OWN RISK:
no support will be provided for the installation of
dependencies.
-c <file> Define a COMPILATION configuration file,
in "${QP_ROOT}/config/".
-h Print the HELP message
-i <package> INSTALL <package>. Use at your OWN RISK:
no support will be provided for the installation of
dependencies.
-g [nvidia|intel|none] Choose GPU acceleration
Example:
./$(basename $0) -c config/gfortran.cfg
@ -83,7 +85,7 @@ function execute () {
PACKAGES=""
while getopts "d:c:i:h" c ; do
while getopts "d:c:i:g:h" c ; do
case "$c" in
c)
case "$OPTARG" in
@ -100,6 +102,9 @@ while getopts "d:c:i:h" c ; do
"") help ; break;;
*) PACKAGES="${PACKAGE} $OPTARG"
esac;;
g)
GPU=$OPTARG;
break;;
h)
help
exit 0;;
@ -109,6 +114,27 @@ while getopts "d:c:i:h" c ; do
esac
done
# Handle GPU acceleration
rm -f ${QP_ROOT}/src/gpu_arch
case "$GPU" in
amd) # AMD
echo "Activating AMD GPU acceleration"
ln -s ${QP_ROOT}/plugins/local/gpu_amd ${QP_ROOT}/src/gpu_arch
;;
intel) # Intel
echo "Activating Intel GPU acceleration (EXPERIMENTAL)"
ln -s ${QP_ROOT}/plugins/local/gpu_intel ${QP_ROOT}/src/gpu_arch
;;
nvidia) # Nvidia
echo "Activating Nvidia GPU acceleration"
ln -s ${QP_ROOT}/plugins/local/gpu_nvidia ${QP_ROOT}/src/gpu_arch
;;
*) # No Acceleration
echo "Disabling GPU acceleration"
ln -s ${QP_ROOT}/plugins/local/gpu_x86 ${QP_ROOT}/src/gpu_arch
;;
esac
# Trim leading and trailing spaces
PACKAGES=$(echo $PACKAGES | xargs)

9
etc/paths.rc
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@ -28,6 +28,15 @@ function qp_prepend_export () {
fi
}
function qp_append_export () {
eval "value_1="\${$1}""
if [[ -z $value_1 ]] ; then
echo "${2}:"
else
echo "${value_1}:${2}"
fi
}
export PYTHONPATH=$(qp_prepend_export "PYTHONPATH" "${QP_EZFIO}/Python":"${QP_PYTHON}")
export PATH=$(qp_prepend_export "PATH" "${QP_PYTHON}":"${QP_ROOT}"/bin:"${QP_ROOT}"/ocaml)

2
external/irpf90 vendored

@ -1 +1 @@
Subproject commit beac615343f421bd6c0571a408ba389a6d5a32ac
Subproject commit 4ab1b175fc7ed0d96c1912f13dc53579b24157a6

8
plugins/local/basis_correction/51.basis_c.bats
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@ -37,14 +37,6 @@ function run_sd() {
eq $energy1 $1 $thresh
}
@test "O2 CAS" {
qp set_file o2_cas.gms.ezfio
qp set_mo_class -c "[1-2]" -a "[3-10]" -d "[11-46]"
run -149.72435425 3.e-4 10000
qp set_mo_class -c "[1-2]" -a "[3-10]" -v "[11-46]"
run_md -0.1160222327 1.e-6
}
@test "LiF RHF" {
qp set_file lif.ezfio

4
plugins/local/basis_correction/basis_correction.irp.f
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@ -7,10 +7,6 @@ program basis_correction
touch read_wf
no_core_density = .True.
touch no_core_density
if(io_mo_two_e_integrals .ne. "Read")then
provide ao_two_e_integrals_in_map
endif
provide mo_two_e_integrals_in_map
call print_basis_correction
end

2
plugins/local/basis_correction/print_routine.irp.f
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@ -22,7 +22,7 @@ subroutine print_basis_correction
print*, '****************************************'
print*, '****************************************'
print*, 'mu_of_r_potential = ',mu_of_r_potential
if(mu_of_r_potential.EQ."hf")then
if(mu_of_r_potential.EQ."hf".or.mu_of_r_potential.EQ."hf_old".or.mu_of_r_potential.EQ."hf_sparse")then
print*, ''
print*,'Using a HF-like two-body density to define mu(r)'
print*,'This assumes that HF is a qualitative representation of the wave function '

18
plugins/local/basis_correction/test_chol_bas.irp.f Normal file
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@ -0,0 +1,18 @@
program pouet
implicit none
call test
end
subroutine test
implicit none
! provide mos_times_cholesky_r1
! provide mos_times_cholesky_r2
integer :: ipoint
double precision :: accu,weight
accu = 0.d0
do ipoint = 1, n_points_final_grid
weight = final_weight_at_r_vector(ipoint)
! accu += dabs(mu_of_r_hf(ipoint) - mu_of_r_hf_old(ipoint)) * weight
accu += dabs(f_hf_cholesky_sparse(ipoint) - f_hf_cholesky(ipoint)) * weight
enddo
print*,'accu = ',accu
end

15
plugins/local/bi_ort_ints/no_dressing.irp.f
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@ -322,6 +322,12 @@ END_PROVIDER
BEGIN_PROVIDER [double precision, noL_0e]
BEGIN_DOC
!
! < Phi_left | L | Phi_right >
!
END_DOC
implicit none
integer :: i, j, k, ipoint
double precision :: t0, t1
@ -330,10 +336,6 @@ BEGIN_PROVIDER [double precision, noL_0e]
double precision, allocatable :: tmp_M(:,:), tmp_S(:), tmp_O(:), tmp_J(:,:)
double precision, allocatable :: tmp_M_priv(:,:), tmp_S_priv(:), tmp_O_priv(:), tmp_J_priv(:,:)
call wall_time(t0)
print*, " Providing noL_0e ..."
if(elec_alpha_num .eq. elec_beta_num) then
allocate(tmp(elec_beta_num))
@ -708,11 +710,6 @@ BEGIN_PROVIDER [double precision, noL_0e]
endif
call wall_time(t1)
print*, " Wall time for noL_0e (min) = ", (t1 - t0)/60.d0
print*, " noL_0e = ", noL_0e
END_PROVIDER
! ---

68
plugins/local/bi_ort_ints/semi_num_ints_mo.irp.f
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@ -107,8 +107,8 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_transp, (ao_num, ao_num, 3,
integer :: i, j, ipoint
double precision :: wall0, wall1
print *, ' providing int2_grad1_u12_ao_transp ...'
call wall_time(wall0)
!print *, ' providing int2_grad1_u12_ao_transp ...'
!call wall_time(wall0)
if(test_cycle_tc) then
@ -142,15 +142,15 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_transp, (ao_num, ao_num, 3,
endif
call wall_time(wall1)
print *, ' wall time for int2_grad1_u12_ao_transp ', wall1 - wall0
call print_memory_usage()
!call wall_time(wall1)
!print *, ' wall time for int2_grad1_u12_ao_transp (min) = ', (wall1 - wall0) / 60.d0
!call print_memory_usage()
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_transp, (mo_num, mo_num, 3, n_points_final_grid)]
BEGIN_PROVIDER [double precision, int2_grad1_u12_bimo_transp, (mo_num, mo_num, 3, n_points_final_grid)]
implicit none
integer :: ipoint
@ -159,7 +159,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_transp, (mo_num, mo_num,
PROVIDE mo_l_coef mo_r_coef
PROVIDE int2_grad1_u12_ao_transp
!print *, ' providing int2_grad1_u12_bimo_transp'
!print *, ' providing int2_grad1_u12_bimo_transp ...'
!call wall_time(wall0)
!$OMP PARALLEL &
@ -167,33 +167,35 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_transp, (mo_num, mo_num,
!$OMP PRIVATE (ipoint) &
!$OMP SHARED (n_points_final_grid,int2_grad1_u12_ao_transp,int2_grad1_u12_bimo_transp)
!$OMP DO SCHEDULE (dynamic)
do ipoint = 1, n_points_final_grid
call ao_to_mo_bi_ortho( int2_grad1_u12_ao_transp (1,1,1,ipoint), size(int2_grad1_u12_ao_transp , 1) &
, int2_grad1_u12_bimo_transp(1,1,1,ipoint), size(int2_grad1_u12_bimo_transp, 1) )
call ao_to_mo_bi_ortho( int2_grad1_u12_ao_transp (1,1,2,ipoint), size(int2_grad1_u12_ao_transp , 1) &
, int2_grad1_u12_bimo_transp(1,1,2,ipoint), size(int2_grad1_u12_bimo_transp, 1) )
call ao_to_mo_bi_ortho( int2_grad1_u12_ao_transp (1,1,3,ipoint), size(int2_grad1_u12_ao_transp , 1) &
, int2_grad1_u12_bimo_transp(1,1,3,ipoint), size(int2_grad1_u12_bimo_transp, 1) )
enddo
do ipoint = 1, n_points_final_grid
call ao_to_mo_bi_ortho( int2_grad1_u12_ao_transp (1,1,1,ipoint), size(int2_grad1_u12_ao_transp , 1) &
, int2_grad1_u12_bimo_transp(1,1,1,ipoint), size(int2_grad1_u12_bimo_transp, 1) )
call ao_to_mo_bi_ortho( int2_grad1_u12_ao_transp (1,1,2,ipoint), size(int2_grad1_u12_ao_transp , 1) &
, int2_grad1_u12_bimo_transp(1,1,2,ipoint), size(int2_grad1_u12_bimo_transp, 1) )
call ao_to_mo_bi_ortho( int2_grad1_u12_ao_transp (1,1,3,ipoint), size(int2_grad1_u12_ao_transp , 1) &
, int2_grad1_u12_bimo_transp(1,1,3,ipoint), size(int2_grad1_u12_bimo_transp, 1) )
enddo
!$OMP END DO
!$OMP END PARALLEL
!FREE int2_grad1_u12_ao_transp
!call wall_time(wall1)
!print *, ' Wall time for providing int2_grad1_u12_bimo_transp',wall1 - wall0
!print *, ' wall time for int2_grad1_u12_bimo_transp (min) =', (wall1 - wall0) / 60.d0
!call print_memory_usage()
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_t, (n_points_final_grid, 3, mo_num, mo_num)]
BEGIN_PROVIDER [double precision, int2_grad1_u12_bimo_t, (n_points_final_grid, 3, mo_num, mo_num)]
implicit none
integer :: i, j, ipoint
double precision :: wall0, wall1
!call wall_time(wall0)
!print *, ' Providing int2_grad1_u12_bimo_t ...'
!print *, ' providing int2_grad1_u12_bimo_t ...'
PROVIDE mo_l_coef mo_r_coef
PROVIDE int2_grad1_u12_bimo_transp
@ -211,17 +213,21 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_t, (n_points_final_grid,
FREE int2_grad1_u12_bimo_transp
!call wall_time(wall1)
!print *, ' wall time for int2_grad1_u12_bimo_t,', wall1 - wall0
!print *, ' wall time for int2_grad1_u12_bimo_t (min) =', (wall1 - wall0) / 60.d0
!call print_memory_usage()
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_t, (n_points_final_grid, 3, ao_num, ao_num)]
BEGIN_PROVIDER [double precision, int2_grad1_u12_ao_t, (n_points_final_grid, 3, ao_num, ao_num)]
implicit none
integer :: i, j, ipoint
integer :: i, j, ipoint
double precision :: wall0, wall1
!call wall_time(wall0)
!print *, ' providing int2_grad1_u12_ao_t ...'
PROVIDE int2_grad1_u12_ao
@ -235,6 +241,10 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_t, (n_points_final_grid, 3,
enddo
enddo
!call wall_time(wall1)
!print *, ' wall time for int2_grad1_u12_ao_t (min) =', (wall1 - wall0) / 60.d0
!call print_memory_usage()
END_PROVIDER
! ---
@ -275,8 +285,8 @@ BEGIN_PROVIDER [ double precision, x_W_ki_bi_ortho_erf_rk, (n_points_final_grid,
double precision :: xyz
double precision :: wall0, wall1
print*, ' providing x_W_ki_bi_ortho_erf_rk ...'
call wall_time(wall0)
!print*, ' providing x_W_ki_bi_ortho_erf_rk ...'
!call wall_time(wall0)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
@ -300,8 +310,8 @@ BEGIN_PROVIDER [ double precision, x_W_ki_bi_ortho_erf_rk, (n_points_final_grid,
! FREE mo_v_ki_bi_ortho_erf_rk_cst_mu_transp
! FREE mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp
call wall_time(wall1)
print *, ' time to provide x_W_ki_bi_ortho_erf_rk = ', wall1 - wall0
!call wall_time(wall1)
!print *, ' time to provide x_W_ki_bi_ortho_erf_rk = ', wall1 - wall0
END_PROVIDER
@ -323,8 +333,8 @@ BEGIN_PROVIDER [ double precision, x_W_ki_bi_ortho_erf_rk_diag, (n_points_final_
double precision :: xyz
double precision :: wall0, wall1
print*,'providing x_W_ki_bi_ortho_erf_rk_diag ...'
call wall_time(wall0)
!print*,'providing x_W_ki_bi_ortho_erf_rk_diag ...'
!call wall_time(wall0)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
@ -343,8 +353,8 @@ BEGIN_PROVIDER [ double precision, x_W_ki_bi_ortho_erf_rk_diag, (n_points_final_
!$OMP END DO
!$OMP END PARALLEL
call wall_time(wall1)
print*,'time to provide x_W_ki_bi_ortho_erf_rk_diag = ',wall1 - wall0
!call wall_time(wall1)
!print*,'time to provide x_W_ki_bi_ortho_erf_rk_diag = ',wall1 - wall0
END_PROVIDER

4
plugins/local/bi_ort_ints/three_body_ints_bi_ort.irp.f
View File

@ -123,7 +123,7 @@ subroutine give_integrals_3_body_bi_ort_spin( n, sigma_n, l, sigma_l, k, sigma_k
endif
return
end subroutine give_integrals_3_body_bi_ort_spin
end
! ---
@ -168,7 +168,7 @@ subroutine give_integrals_3_body_bi_ort(n, l, k, m, j, i, integral)
integral = integral + tmp * final_weight_at_r_vector(ipoint)
enddo
end subroutine give_integrals_3_body_bi_ort
end
! ---

168
plugins/local/bi_ort_ints/total_twoe_pot.irp.f
View File

@ -16,10 +16,10 @@ double precision function bi_ortho_mo_ints(l, k, j, i)
integer :: m, n, p, q
bi_ortho_mo_ints = 0.d0
do m = 1, ao_num
do p = 1, ao_num
do n = 1, ao_num
do q = 1, ao_num
do p = 1, ao_num
do m = 1, ao_num
do q = 1, ao_num
do n = 1, ao_num
! p1h1p2h2 l1 l2 r1 r2
bi_ortho_mo_ints += ao_two_e_tc_tot(n,q,m,p) * mo_l_coef(m,l) * mo_l_coef(n,k) * mo_r_coef(p,j) * mo_r_coef(q,i)
enddo
@ -27,7 +27,7 @@ double precision function bi_ortho_mo_ints(l, k, j, i)
enddo
enddo
end function bi_ortho_mo_ints
end
! ---
@ -40,38 +40,106 @@ BEGIN_PROVIDER [double precision, mo_bi_ortho_tc_two_e_chemist, (mo_num, mo_num,
END_DOC
implicit none
integer :: i, j, k, l, m, n, p, q
integer :: i, j, k, l, m, n, p, q, s, r
double precision :: t1, t2, tt1, tt2
double precision, allocatable :: a1(:,:,:,:), a2(:,:,:,:)
double precision, allocatable :: a_jkp(:,:,:), a_kpq(:,:,:), ao_two_e_tc_tot_tmp(:,:,:)
print *, ' PROVIDING mo_bi_ortho_tc_two_e_chemist ...'
call wall_time(t1)
call print_memory_usage()
PROVIDE mo_r_coef mo_l_coef
allocate(a2(ao_num,ao_num,ao_num,mo_num))
if(ao_to_mo_tc_n3) then
call dgemm( 'T', 'N', ao_num*ao_num*ao_num, mo_num, ao_num, 1.d0 &
, ao_two_e_tc_tot(1,1,1,1), ao_num, mo_l_coef(1,1), ao_num &
, 0.d0 , a2(1,1,1,1), ao_num*ao_num*ao_num)
print*, ' memory scale of TC ao -> mo: O(N3) '
allocate(a1(ao_num,ao_num,mo_num,mo_num))
if(.not.read_tc_integ) then
stop 'read_tc_integ needs to be set to true'
endif
call dgemm( 'T', 'N', ao_num*ao_num*mo_num, mo_num, ao_num, 1.d0 &
, a2(1,1,1,1), ao_num, mo_r_coef(1,1), ao_num &
, 0.d0, a1(1,1,1,1), ao_num*ao_num*mo_num)
allocate(a_jkp(ao_num,ao_num,mo_num))
allocate(a_kpq(ao_num,mo_num,mo_num))
allocate(ao_two_e_tc_tot_tmp(ao_num,ao_num,ao_num))
deallocate(a2)
allocate(a2(ao_num,mo_num,mo_num,mo_num))
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/ao_two_e_tc_tot', action="read")
call dgemm( 'T', 'N', ao_num*mo_num*mo_num, mo_num, ao_num, 1.d0 &
, a1(1,1,1,1), ao_num, mo_l_coef(1,1), ao_num &
, 0.d0, a2(1,1,1,1), ao_num*mo_num*mo_num)
call wall_time(tt1)
deallocate(a1)
mo_bi_ortho_tc_two_e_chemist(:,:,:,:) = 0.d0
do l = 1, ao_num
read(11) ao_two_e_tc_tot_tmp(:,:,:)
call dgemm( 'T', 'N', mo_num*mo_num*mo_num, mo_num, ao_num, 1.d0 &
, a2(1,1,1,1), ao_num, mo_r_coef(1,1), ao_num &
, 0.d0, mo_bi_ortho_tc_two_e_chemist(1,1,1,1), mo_num*mo_num*mo_num)
do s = 1, mo_num
deallocate(a2)
call dgemm( 'T', 'N', ao_num*ao_num, mo_num, ao_num, 1.d0 &
, ao_two_e_tc_tot_tmp(1,1,1), ao_num, mo_l_coef(1,1), ao_num &
, 0.d0, a_jkp(1,1,1), ao_num*ao_num)
call dgemm( 'T', 'N', ao_num*mo_num, mo_num, ao_num, 1.d0 &
, a_jkp(1,1,1), ao_num, mo_r_coef(1,1), ao_num &
, 0.d0, a_kpq(1,1,1), ao_num*mo_num)
call dgemm( 'T', 'N', mo_num*mo_num, mo_num, ao_num, mo_r_coef(l,s) &
, a_kpq(1,1,1), ao_num, mo_l_coef(1,1), ao_num &
, 1.d0, mo_bi_ortho_tc_two_e_chemist(1,1,1,s), mo_num*mo_num)
enddo ! s
if(l == 2) then
call wall_time(tt2)
print*, ' 1 / mo_num done in (min)', (tt2-tt1)/60.d0
print*, ' estimated time required (min)', dble(mo_num-1)*(tt2-tt1)/60.d0
elseif(l == 11) then
call wall_time(tt2)
print*, ' 10 / mo_num done in (min)', (tt2-tt1)/60.d0
print*, ' estimated time required (min)', dble(mo_num-10)*(tt2-tt1)/(60.d0*10.d0)
elseif(l == 101) then
call wall_time(tt2)
print*, ' 100 / mo_num done in (min)', (tt2-tt1)/60.d0
print*, ' estimated time required (min)', dble(mo_num-100)*(tt2-tt1)/(60.d0*100.d0)
endif
enddo ! l
close(11)
deallocate(a_jkp, a_kpq, ao_two_e_tc_tot_tmp)
else
print*, ' memory scale of TC ao -> mo: O(N4) '
allocate(a2(ao_num,ao_num,ao_num,mo_num))
call dgemm( 'T', 'N', ao_num*ao_num*ao_num, mo_num, ao_num, 1.d0 &
, ao_two_e_tc_tot(1,1,1,1), ao_num, mo_l_coef(1,1), ao_num &
, 0.d0, a2(1,1,1,1), ao_num*ao_num*ao_num)
FREE ao_two_e_tc_tot
allocate(a1(ao_num,ao_num,mo_num,mo_num))
call dgemm( 'T', 'N', ao_num*ao_num*mo_num, mo_num, ao_num, 1.d0 &
, a2(1,1,1,1), ao_num, mo_r_coef(1,1), ao_num &
, 0.d0, a1(1,1,1,1), ao_num*ao_num*mo_num)
deallocate(a2)
allocate(a2(ao_num,mo_num,mo_num,mo_num))
call dgemm( 'T', 'N', ao_num*mo_num*mo_num, mo_num, ao_num, 1.d0 &
, a1(1,1,1,1), ao_num, mo_l_coef(1,1), ao_num &
, 0.d0, a2(1,1,1,1), ao_num*mo_num*mo_num)
deallocate(a1)
call dgemm( 'T', 'N', mo_num*mo_num*mo_num, mo_num, ao_num, 1.d0 &
, a2(1,1,1,1), ao_num, mo_r_coef(1,1), ao_num &
, 0.d0, mo_bi_ortho_tc_two_e_chemist(1,1,1,1), mo_num*mo_num*mo_num)
deallocate(a2)
endif
!allocate(a1(mo_num,ao_num,ao_num,ao_num))
!a1 = 0.d0
@ -135,6 +203,10 @@ BEGIN_PROVIDER [double precision, mo_bi_ortho_tc_two_e_chemist, (mo_num, mo_num,
!enddo
!deallocate(a1)
call wall_time(t2)
print *, ' WALL TIME for PROVIDING mo_bi_ortho_tc_two_e_chemist (min)', (t2-t1)/60.d0
call print_memory_usage()
END_PROVIDER
! ---
@ -176,6 +248,34 @@ BEGIN_PROVIDER [double precision, mo_bi_ortho_tc_two_e, (mo_num, mo_num, mo_num,
END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_bi_ortho_tc_two_e_transp, (mo_num, mo_num, mo_num, mo_num)]
implicit none
BEGIN_DOC
!
! mo_bi_ortho_tc_two_e_transp(i,j,k,l) = <k l| V(r_12) |i j> = transpose of mo_bi_ortho_tc_two_e
!
! the potential V(r_12) contains ALL TWO-E CONTRIBUTION OF THE TC-HAMILTONIAN
!
END_DOC
integer :: i,j,k,l
print*,'Providing mo_bi_ortho_tc_two_e_transp'
double precision :: t0,t1
call wall_time(t0)
do i = 1, mo_num
do j = 1, mo_num
do k = 1, mo_num
do l = 1, mo_num
mo_bi_ortho_tc_two_e_transp(i,j,k,l) = mo_bi_ortho_tc_two_e(k,l,i,j)
enddo
enddo
enddo
enddo
call wall_time(t1)
print *, ' WALL TIME for PROVIDING mo_bi_ortho_tc_two_e_transp (min)', (t1-t0)/60.d0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, mo_bi_ortho_tc_two_e_jj, (mo_num,mo_num)]
@ -232,3 +332,23 @@ END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, tc_2e_3idx_coulomb_integrals_transp , (mo_num,mo_num,mo_num)]
&BEGIN_PROVIDER [double precision, tc_2e_3idx_exchange_integrals_transp, (mo_num,mo_num,mo_num)]
BEGIN_DOC
! tc_2e_3idx_coulomb_integrals_transp (j,k,i) = <jk|ji>
! tc_2e_3idx_exchange_integrals_transp(j,k,i) = <kj|ji>
END_DOC
implicit none
integer :: i, j, k
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
tc_2e_3idx_coulomb_integrals_transp(j, k,i) = mo_bi_ortho_tc_two_e_transp(j ,k ,j ,i )
tc_2e_3idx_exchange_integrals_transp(j,k,i) = mo_bi_ortho_tc_two_e_transp(k ,j ,j ,i )
enddo
enddo
enddo
END_PROVIDER

8
plugins/local/bi_ortho_mos/overlap.irp.f
View File

@ -56,10 +56,10 @@
print*,'Average trace of overlap_bi_ortho is different from 1 by ', dabs(accu_d-1.d0)
print*,'And bi orthogonality is off by an average of ',accu_nd
print*,'****************'
print*,'Overlap matrix betwee mo_l_coef and mo_r_coef '
do i = 1, mo_num
write(*,'(100(F16.10,X))')overlap_bi_ortho(i,:)
enddo
!print*,'Overlap matrix betwee mo_l_coef and mo_r_coef '
!do i = 1, mo_num
! write(*,'(100(F16.10,X))')overlap_bi_ortho(i,:)
!enddo
endif
print*,'Average trace of overlap_bi_ortho (should be 1.)'
print*,'accu_d = ',accu_d

108
plugins/local/cipsi_tc_bi_ortho/get_d0_transp.irp.f Normal file
View File

@ -0,0 +1,108 @@
subroutine get_d0_transp(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, coefs)
!todo: indices/conjg should be okay for complex
use bitmasks
implicit none
integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2)
integer(bit_kind), intent(in) :: phasemask(N_int,2)
logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2)
integer(bit_kind) :: det(N_int, 2)
double precision, intent(in) :: coefs(N_states,2)
double precision, intent(inout) :: mat_l(N_states, mo_num, mo_num)
double precision, intent(inout) :: mat_r(N_states, mo_num, mo_num)
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
integer :: i, j, k, s, h1, h2, p1, p2, puti, putj, mm
double precision :: phase
double precision :: hij,hji
double precision, external :: get_phase_bi
logical :: ok
integer, parameter :: bant=1
double precision, allocatable :: hij_cache1(:), hij_cache2(:)
allocate (hij_cache1(mo_num),hij_cache2(mo_num))
double precision, allocatable :: hji_cache1(:), hji_cache2(:)
allocate (hji_cache1(mo_num),hji_cache2(mo_num))
! print*,'in get_d0_new'
! call debug_det(gen,N_int)
! print*,'coefs',coefs(1,:)
if(sp == 3) then ! AB
h1 = p(1,1)
h2 = p(1,2)
do p1=1, mo_num
if(bannedOrb(p1, 1)) cycle
! call get_mo_two_e_integrals_complex(p1,h2,h1,mo_num,hij_cache1,mo_integrals_map)
do mm = 1, mo_num
hij_cache1(mm) = mo_bi_ortho_tc_two_e(mm,p1,h2,h1)
hji_cache1(mm) = mo_bi_ortho_tc_two_e_transp(mm,p1,h2,h1)
enddo
!!!!!!!!!! <alpha|H|psi>
do p2=1, mo_num
if(bannedOrb(p2,2)) cycle
if(banned(p1, p2, bant)) cycle ! rentable?
if(p1 == h1 .or. p2 == h2) then
call apply_particles(mask, 1,p1,2,p2, det, ok, N_int)
! call i_h_j_complex(gen, det, N_int, hij) ! need to take conjugate of this
! call i_h_j_complex(det, gen, N_int, hij)
call htilde_mu_mat_opt_bi_ortho_no_3e_both(det,gen,N_int, hij,hji)
else
phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int)
hij = hij_cache1(p2) * phase
hji = hji_cache1(p2) * phase
end if
if (hij == 0.d0.or.hji == 0.d0) cycle
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
mat_r(k, p1, p2) = mat_r(k, p1, p2) + coefs(k,2) * hij ! HOTSPOT
mat_l(k, p1, p2) = mat_l(k, p1, p2) + coefs(k,1) * hji ! HOTSPOT
enddo
end do
end do
else ! AA BB
p1 = p(1,sp)
p2 = p(2,sp)
do puti=1, mo_num
if(bannedOrb(puti, sp)) cycle
! call get_mo_two_e_integrals_complex(puti,p2,p1,mo_num,hij_cache1,mo_integrals_map,mo_integrals_map_2)
! call get_mo_two_e_integrals_complex(puti,p1,p2,mo_num,hij_cache2,mo_integrals_map,mo_integrals_map_2)
do mm = 1, mo_num
hij_cache1(mm) = mo_bi_ortho_tc_two_e(mm,puti,p2,p1)
hij_cache2(mm) = mo_bi_ortho_tc_two_e(mm,puti,p1,p2)
hji_cache1(mm) = mo_bi_ortho_tc_two_e_transp(mm,puti,p2,p1)
hji_cache2(mm) = mo_bi_ortho_tc_two_e_transp(mm,puti,p1,p2)
enddo
!!!!!!!!!! <alpha|H|psi>
do putj=puti+1, mo_num
if(bannedOrb(putj, sp)) cycle
if(banned(puti, putj, bant)) cycle ! rentable?
if(puti == p1 .or. putj == p2 .or. puti == p2 .or. putj == p1) then
call apply_particles(mask, sp,puti,sp,putj, det, ok, N_int)
!call i_h_j_complex(gen, det, N_int, hij) ! need to take conjugate of this
! call i_h_j_complex(det, gen, N_int, hij)
call htilde_mu_mat_opt_bi_ortho_no_3e_both(det,gen,N_int, hij,hji)
if (hij == 0.d0.or.hji == 0.d0) cycle
else
! hij = (mo_two_e_integral_complex(p1, p2, puti, putj) - mo_two_e_integral_complex(p2, p1, puti, putj))
! hij = (mo_bi_ortho_tc_two_e(p1, p2, puti, putj) - mo_bi_ortho_tc_two_e(p2, p1, puti, putj))
hij = (mo_bi_ortho_tc_two_e(puti, putj, p1, p2) - mo_bi_ortho_tc_two_e(puti, putj, p2, p1))
hji = (mo_bi_ortho_tc_two_e_transp(puti, putj, p1, p2) - mo_bi_ortho_tc_two_e_transp(puti, putj, p2, p1))
if (hij == 0.d0.or.hji == 0.d0) cycle
phase = get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2, N_int)
hij = (hij) * phase
hji = (hji) * phase
end if
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
mat_r(k, puti, putj) = mat_r(k, puti, putj) + coefs(k,2) * hij
mat_l(k, puti, putj) = mat_l(k, puti, putj) + coefs(k,1) * hji
enddo
end do
end do
end if
deallocate(hij_cache1,hij_cache2)
end

358
plugins/local/cipsi_tc_bi_ortho/get_d1_transp.irp.f Normal file
View File

@ -0,0 +1,358 @@
subroutine get_d1_transp(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, coefs)
!todo: indices should be okay for complex?
use bitmasks
implicit none
integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2)
integer(bit_kind), intent(in) :: phasemask(N_int,2)
logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2)
integer(bit_kind) :: det(N_int, 2)
double precision, intent(in) :: coefs(N_states,2)
double precision, intent(inout) :: mat_l(N_states, mo_num, mo_num)
double precision, intent(inout) :: mat_r(N_states, mo_num, mo_num)
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
double precision, external :: get_phase_bi
double precision, external :: mo_two_e_integral_complex
logical :: ok
logical, allocatable :: lbanned(:,:)
integer :: puti, putj, ma, mi, s1, s2, i, i1, i2, j, istate
integer :: hfix, pfix, h1, h2, p1, p2, ib, k, l, mm
integer, parameter :: turn2(2) = (/2,1/)
integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
integer :: bant
double precision, allocatable :: hij_cache(:,:)
double precision :: hij, tmp_rowij(N_states, mo_num), tmp_rowij2(N_states, mo_num),phase
double precision, allocatable :: hji_cache(:,:)
double precision :: hji, tmp_rowji(N_states, mo_num), tmp_rowji2(N_states, mo_num)
! PROVIDE mo_integrals_map N_int
! print*,'in get_d1_new'
! call debug_det(gen,N_int)
! print*,'coefs',coefs(1,:)
allocate (lbanned(mo_num, 2))
allocate (hij_cache(mo_num,2))
allocate (hji_cache(mo_num,2))
lbanned = bannedOrb
do i=1, p(0,1)
lbanned(p(i,1), 1) = .true.
end do
do i=1, p(0,2)
lbanned(p(i,2), 2) = .true.
end do
ma = 1
if(p(0,2) >= 2) ma = 2
mi = turn2(ma)
bant = 1
if(sp == 3) then
!move MA
if(ma == 2) bant = 2
puti = p(1,mi)
hfix = h(1,ma)
p1 = p(1,ma)
p2 = p(2,ma)
if(.not. bannedOrb(puti, mi)) then
! call get_mo_two_e_integrals_complex(hfix,p1,p2,mo_num,hij_cache(1,1),mo_integrals_map,mo_integrals_map_2)
! call get_mo_two_e_integrals_complex(hfix,p2,p1,mo_num,hij_cache(1,2),mo_integrals_map,mo_integrals_map_2)
do mm = 1, mo_num
hij_cache(mm,1) = mo_bi_ortho_tc_two_e(mm,hfix,p1,p2)
hij_cache(mm,2) = mo_bi_ortho_tc_two_e(mm,hfix,p2,p1)
hji_cache(mm,1) = mo_bi_ortho_tc_two_e_transp(mm,hfix,p1,p2)
hji_cache(mm,2) = mo_bi_ortho_tc_two_e_transp(mm,hfix,p2,p1)
do istate = 1,N_states
tmp_rowij(istate,mm) = 0.d0
tmp_rowji(istate,mm) = 0.d0
enddo
enddo
!! <alpha|H|psi>
do putj=1, hfix-1
if(lbanned(putj, ma)) cycle
if(banned(putj, puti,bant)) cycle
hij = hij_cache(putj,1) - hij_cache(putj,2)
hji = hji_cache(putj,1) - hji_cache(putj,2)
if (hij /= 0.d0.and.hji/=0.d0) then
phase = get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
hij = hij * phase
hji = hji * phase
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
tmp_rowij(k,putj) = tmp_rowij(k,putj) + hij * coefs(k,2)
tmp_rowji(k,putj) = tmp_rowji(k,putj) + hji * coefs(k,1)
enddo
endif
end do
do putj=hfix+1, mo_num
if(lbanned(putj, ma)) cycle
if(banned(putj, puti,bant)) cycle
hij = hij_cache(putj,2) - hij_cache(putj,1)
hji = hji_cache(putj,2) - hji_cache(putj,1)
if (hij /= 0.d0.and.hji/=0.d0) then
phase = get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
hij = hij * phase
hji = hji * phase
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
tmp_rowij(k,putj) = tmp_rowij(k,putj) + hij * coefs(k,2)
tmp_rowji(k,putj) = tmp_rowji(k,putj) + hji * coefs(k,1)
enddo
endif
end do
if(ma == 1) then
mat_r(1:N_states,1:mo_num,puti) = mat_r(1:N_states,1:mo_num,puti) + tmp_rowij(1:N_states,1:mo_num)
mat_l(1:N_states,1:mo_num,puti) = mat_l(1:N_states,1:mo_num,puti) + tmp_rowji(1:N_states,1:mo_num)
else
do l=1,mo_num
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
mat_r(k,puti,l) = mat_r(k,puti,l) + tmp_rowij(k,l)
mat_l(k,puti,l) = mat_l(k,puti,l) + tmp_rowji(k,l)
enddo
enddo
end if
end if
!MOVE MI
pfix = p(1,mi)
! call get_mo_two_e_integrals_complex(hfix,pfix,p1,mo_num,hij_cache(1,1),mo_integrals_map,mo_integrals_map_2)
! call get_mo_two_e_integrals_complex(hfix,pfix,p2,mo_num,hij_cache(1,2),mo_integrals_map,mo_integrals_map_2)
do mm = 1, mo_num
do istate = 1,N_states
tmp_rowij(istate,mm) = 0.d0
tmp_rowij2(istate,mm) = 0.d0
tmp_rowji(istate,mm) = 0.d0
tmp_rowji2(istate,mm) = 0.d0
enddo
hij_cache(mm,1) = mo_bi_ortho_tc_two_e(mm,hfix,pfix,p1)
hij_cache(mm,2) = mo_bi_ortho_tc_two_e(mm,hfix,pfix,p2)
hji_cache(mm,1) = mo_bi_ortho_tc_two_e_transp(mm,hfix,pfix,p1)
hji_cache(mm,2) = mo_bi_ortho_tc_two_e_transp(mm,hfix,pfix,p2)
enddo
putj = p1
!! <alpha|H|psi>
do puti=1,mo_num !HOT
if(lbanned(puti,mi)) cycle
!p1 fixed
putj = p1
if(.not. banned(putj,puti,bant)) then
hij = hij_cache(puti,2)
hji = hji_cache(puti,2)
if (hij /= 0.d0.and.hji/=0.d0) then
phase = get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix, N_int)
hij = hij * phase
hji = hji * phase
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
tmp_rowij(k,puti) = tmp_rowij(k,puti) + hij * coefs(k,2)
tmp_rowji(k,puti) = tmp_rowji(k,puti) + hji * coefs(k,1)
enddo
endif
end if
!
putj = p2
if(.not. banned(putj,puti,bant)) then
hij = hij_cache(puti,1)
hji = hji_cache(puti,1)
if (hij /= 0.d0.and.hji/=0.d0) then
phase = get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix, N_int)
hij = hij * phase
hji = hji * phase
do k=1,N_states
tmp_rowij2(k,puti) = tmp_rowij2(k,puti) + hij * coefs(k,2)
tmp_rowji2(k,puti) = tmp_rowji2(k,puti) + hji * coefs(k,1)
enddo
endif
end if
end do
if(mi == 1) then
mat_r(:,:,p1) = mat_r(:,:,p1) + tmp_rowij(:,:)
mat_r(:,:,p2) = mat_r(:,:,p2) + tmp_rowij2(:,:)
mat_l(:,:,p1) = mat_l(:,:,p1) + tmp_rowji(:,:)
mat_l(:,:,p2) = mat_l(:,:,p2) + tmp_rowji2(:,:)
else
do l=1,mo_num
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
mat_r(k,p1,l) = mat_r(k,p1,l) + tmp_rowij(k,l)
mat_r(k,p2,l) = mat_r(k,p2,l) + tmp_rowij2(k,l)
mat_l(k,p1,l) = mat_l(k,p1,l) + tmp_rowji(k,l)
mat_l(k,p2,l) = mat_l(k,p2,l) + tmp_rowji2(k,l)
enddo
enddo
end if
else ! sp /= 3
if(p(0,ma) == 3) then
do i=1,3
hfix = h(1,ma)
puti = p(i, ma)
p1 = p(turn3(1,i), ma)
p2 = p(turn3(2,i), ma)
! call get_mo_two_e_integrals_complex(hfix,p1,p2,mo_num,hij_cache(1,1),mo_integrals_map,mo_integrals_map_2)
! call get_mo_two_e_integrals_complex(hfix,p2,p1,mo_num,hij_cache(1,2),mo_integrals_map,mo_integrals_map_2)
do mm = 1, mo_num
hij_cache(mm,1) = mo_bi_ortho_tc_two_e(mm,hfix,p1,p2)
hij_cache(mm,2) = mo_bi_ortho_tc_two_e(mm,hfix,p2,p1)
hji_cache(mm,1) = mo_bi_ortho_tc_two_e_transp(mm,hfix,p1,p2)
hji_cache(mm,2) = mo_bi_ortho_tc_two_e_transp(mm,hfix,p2,p1)
do istate = 1, N_states
tmp_rowij(istate,mm) = 0.d0
tmp_rowji(istate,mm) = 0.d0
enddo
enddo
!! <alpha|H|psi>
do putj=1,hfix-1
if(banned(putj,puti,1)) cycle
if(lbanned(putj,ma)) cycle
hij = hij_cache(putj,1) - hij_cache(putj,2)
hji = hji_cache(putj,1) - hji_cache(putj,2)
if (hij /= 0.d0.and.hji/=0.d0) then
phase = get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
hij = hij * phase
hji = hji * phase
tmp_rowij(:,putj) = tmp_rowij(:,putj) + hij * coefs(:,2)
tmp_rowji(:,putj) = tmp_rowji(:,putj) + hji * coefs(:,1)
endif
end do
do putj=hfix+1,mo_num
if(banned(putj,puti,1)) cycle
if(lbanned(putj,ma)) cycle
hij = hij_cache(putj,2) - hij_cache(putj,1)
hji = hji_cache(putj,2) - hji_cache(putj,1)
if (hij /= 0.d0.and.hji/=0.d0) then
phase = get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
hij = hij * phase
hji = hji * phase
tmp_rowij(:,putj) = tmp_rowij(:,putj) + hij * coefs(:,2)
tmp_rowji(:,putj) = tmp_rowji(:,putj) + hji * coefs(:,1)
endif
end do
mat_r(:, :puti-1, puti) = mat_r(:, :puti-1, puti) + tmp_rowij(:,:puti-1)
mat_l(:, :puti-1, puti) = mat_l(:, :puti-1, puti) + tmp_rowji(:,:puti-1)
do l=puti,mo_num
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
mat_r(k, puti, l) = mat_r(k, puti,l) + tmp_rowij(k,l)
mat_l(k, puti, l) = mat_l(k, puti,l) + tmp_rowji(k,l)
enddo
enddo
end do
else
hfix = h(1,mi)
pfix = p(1,mi)
p1 = p(1,ma)
p2 = p(2,ma)
! call get_mo_two_e_integrals_complex(hfix,p1,pfix,mo_num,hij_cache(1,1),mo_integrals_map,mo_integrals_map_2)
! call get_mo_two_e_integrals_complex(hfix,p2,pfix,mo_num,hij_cache(1,2),mo_integrals_map,mo_integrals_map_2)
do mm = 1, mo_num
hij_cache(mm,1) = mo_bi_ortho_tc_two_e(mm,hfix,p1,pfix)
hij_cache(mm,2) = mo_bi_ortho_tc_two_e(mm,hfix,p2,pfix)
hji_cache(mm,1) = mo_bi_ortho_tc_two_e_transp(mm,hfix,p1,pfix)
hji_cache(mm,2) = mo_bi_ortho_tc_two_e_transp(mm,hfix,p2,pfix)
do istate = 1,N_states
tmp_rowij (istate,mm) = 0.d0
tmp_rowij2(istate,mm) = 0.d0
tmp_rowji (istate,mm) = 0.d0
tmp_rowji2(istate,mm) = 0.d0
enddo
enddo
putj = p2
!! <alpha|H|psi>
do puti=1,mo_num
if(lbanned(puti,ma)) cycle
putj = p2
if(.not. banned(puti,putj,1)) then
hij = hij_cache(puti,1)
hji = hji_cache(puti,1)
if (hij /= 0.d0.and.hji/=0.d0) then
phase = get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1, N_int)
hij = hij * phase
hji = hji * phase
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
tmp_rowij(k,puti) = tmp_rowij(k,puti) + hij * coefs(k,2)
tmp_rowji(k,puti) = tmp_rowji(k,puti) + hji * coefs(k,1)
enddo
endif
end if
putj = p1
if(.not. banned(puti,putj,1)) then
hij = hij_cache(puti,2)
hji = hji_cache(puti,2)
if (hij /= 0.d0.and.hji/=0.d0) then
phase = get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2, N_int)
hij = hij * phase
hji = hji * phase
do k=1,N_states
tmp_rowij2(k,puti) = tmp_rowij2(k,puti) + hij * coefs(k,2)
tmp_rowji2(k,puti) = tmp_rowji2(k,puti) + hji * coefs(k,1)
enddo
endif
end if
end do
mat_r(:,:p2-1,p2) = mat_r(:,:p2-1,p2) + tmp_rowij(:,:p2-1)
mat_l(:,:p2-1,p2) = mat_l(:,:p2-1,p2) + tmp_rowji(:,:p2-1)
do l=p2,mo_num
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
mat_r(k,p2,l) = mat_r(k,p2,l) + tmp_rowij(k,l)
mat_l(k,p2,l) = mat_l(k,p2,l) + tmp_rowji(k,l)
enddo
enddo
mat_r(:,:p1-1,p1) = mat_r(:,:p1-1,p1) + tmp_rowij2(:,:p1-1)
mat_l(:,:p1-1,p1) = mat_l(:,:p1-1,p1) + tmp_rowji2(:,:p1-1)
do l=p1,mo_num
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
mat_r(k,p1,l) = mat_r(k,p1,l) + tmp_rowij2(k,l)
mat_l(k,p1,l) = mat_l(k,p1,l) + tmp_rowji2(k,l)
enddo
enddo
end if
end if
deallocate(lbanned,hij_cache, hji_cache)
!! MONO
if(sp == 3) then
s1 = 1
s2 = 2
else
s1 = sp
s2 = sp
end if
do i1=1,p(0,s1)
ib = 1
if(s1 == s2) ib = i1+1
do i2=ib,p(0,s2)
p1 = p(i1,s1)
p2 = p(i2,s2)
if(bannedOrb(p1, s1) .or. bannedOrb(p2, s2) .or. banned(p1, p2, 1)) cycle
call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
! gen is a selector; mask is ionized generator; det is alpha
! hij is contribution to <psi|H|alpha>
! call i_h_j_complex(gen, det, N_int, hij)
call htilde_mu_mat_opt_bi_ortho_no_3e_both(det, gen, N_int, hij,hji)
! call htilde_mu_mat_opt_bi_ortho_no_3e(gen, det, N_int, hji)
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
! take conjugate to get contribution to <alpha|H|psi> instead of <psi|H|alpha>
! mat_r(k, p1, p2) = mat_r(k, p1, p2) + coefs(k,1) * dconjg(hij)
mat_r(k, p1, p2) = mat_r(k, p1, p2) + coefs(k,2) * hij
mat_l(k, p1, p2) = mat_l(k, p1, p2) + coefs(k,1) * hji
enddo
end do
end do
end

3
plugins/local/cipsi_tc_bi_ortho/get_d2_good.irp.f
View File

@ -25,9 +25,6 @@ subroutine get_d2_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h,
integer :: bant
bant = 1
! print*, 'in get_d2_new'
! call debug_det(gen,N_int)
! print*,'coefs',coefs(1,:)
tip = p(0,1) * p(0,2) ! number of alpha particles times number of beta particles

235
plugins/local/cipsi_tc_bi_ortho/get_d2_transp.irp.f Normal file
View File

@ -0,0 +1,235 @@
subroutine get_d2_new_transp(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, coefs)
!todo: indices/conjg should be correct for complex
use bitmasks
implicit none
integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2)
integer(bit_kind), intent(in) :: phasemask(N_int,2)
logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2)
double precision, intent(in) :: coefs(N_states,2)
double precision, intent(inout) :: mat_r(N_states, mo_num, mo_num)
double precision, intent(inout) :: mat_l(N_states, mo_num, mo_num)
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
double precision, external :: get_phase_bi
integer :: i, j, k, tip, ma, mi, puti, putj
integer :: h1, h2, p1, p2, i1, i2
double precision :: phase
double precision :: hij,hji
integer, parameter:: turn2d(2,3,4) = reshape((/0,0, 0,0, 0,0, 3,4, 0,0, 0,0, 2,4, 1,4, 0,0, 2,3, 1,3, 1,2 /), (/2,3,4/))
integer, parameter :: turn2(2) = (/2, 1/)
integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
integer :: bant
bant = 1
tip = p(0,1) * p(0,2) ! number of alpha particles times number of beta particles
ma = sp !1:(alpha,alpha); 2:(b,b); 3:(a,b)
if(p(0,1) > p(0,2)) ma = 1 ! more alpha particles than beta particles
if(p(0,1) < p(0,2)) ma = 2 ! fewer alpha particles than beta particles
mi = mod(ma, 2) + 1
if(sp == 3) then ! if one alpha and one beta xhole
!(where xholes refer to the ionizations from the generator, not the holes occupied in the ionized generator)
if(ma == 2) bant = 2 ! if more beta particles than alpha particles
if(tip == 3) then ! if 3 of one particle spin and 1 of the other particle spin
puti = p(1, mi)
if(bannedOrb(puti, mi)) return
h1 = h(1, ma)
h2 = h(2, ma)
!! <alpha|H|psi>
do i = 1, 3 ! loop over all 3 combinations of 2 particles with spin ma
putj = p(i, ma)
if(banned(putj,puti,bant)) cycle
i1 = turn3(1,i)
i2 = turn3(2,i)
p1 = p(i1, ma)
p2 = p(i2, ma)
! |G> = |psi_{gen,i}>
! |G'> = a_{x1} a_{x2} |G>
! |alpha> = a_{puti}^{\dagger} a_{putj}^{\dagger} |G'>
! |alpha> = t_{x1,x2}^{puti,putj} |G>
! hij = <psi_{selectors,i}|H|alpha>
! |alpha> = t_{p1,p2}^{h1,h2}|psi_{selectors,i}>
!todo: <i|H|j> = (<h1,h2|p1,p2> - <h1,h2|p2,p1>) * phase
! <psi|H|j> += dconjg(c_i) * <i|H|j>
! <j|H|i> = (<p1,p2|h1,h2> - <p2,p1|h1,h2>) * phase
! <j|H|psi> += <j|H|i> * c_i
!!!!!!!!!!!!! WARNING !!!!!!!!!!!!!!!!
! take the transpose of what's written above because later use the complex conjugate
! hij = mo_bi_ortho_tc_two_e(h1, h2, p1, p2) - mo_bi_ortho_tc_two_e( h1, h2, p2, p1)
! hji = mo_bi_ortho_tc_two_e_transp(h1, h2, p1, p2) - mo_bi_ortho_tc_two_e_transp( h1, h2, p2, p1)
hij = mo_bi_ortho_tc_two_e_transp(p1, p2,h1, h2) - mo_bi_ortho_tc_two_e_transp( p1, p2, h2, h1)
hji = mo_bi_ortho_tc_two_e(p1, p2, h1, h2) - mo_bi_ortho_tc_two_e( p1, p2, h2, h1)
if (hij == 0.d0.or.hji==0.d0) cycle
! take conjugate to get contribution to <alpha|H|psi> instead of <psi|H|alpha>
! hij = dconjg(hij) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int)
phase = get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int)
hij = hij * phase
hji = hji * phase
if(ma == 1) then ! if particle spins are (alpha,alpha,alpha,beta), then puti is beta and putj is alpha
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
mat_r(k, putj, puti) = mat_r(k, putj, puti) + coefs(k,2) * hij
mat_l(k, putj, puti) = mat_l(k, putj, puti) + coefs(k,1) * hji
enddo
else ! if particle spins are (beta,beta,beta,alpha), then puti is alpha and putj is beta
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
mat_r(k, puti, putj) = mat_r(k, puti, putj) + coefs(k,2) * hij
mat_l(k, puti, putj) = mat_l(k, puti, putj) + coefs(k,1) * hji
enddo
end if
end do
else ! if 2 alpha and 2 beta particles
h1 = h(1,1)
h2 = h(1,2)
!! <alpha|H|psi>
do j = 1,2 ! loop over all 4 combinations of one alpha and one beta particle
putj = p(j, 2)
if(bannedOrb(putj, 2)) cycle
p2 = p(turn2(j), 2)
do i = 1,2
puti = p(i, 1)
if(banned(puti,putj,bant) .or. bannedOrb(puti,1)) cycle
p1 = p(turn2(i), 1)
! hij = <psi_{selectors,i}|H|alpha>
! hij = mo_bi_ortho_tc_two_e(p1, p2, h1, h2)
!!!!!!!!!!!!! WARNING !!!!!!!!!!!!!!!!
! take the transpose of what's written above because later use the complex conjugate
! hij = mo_bi_ortho_tc_two_e(h1, h2, p1, p2 )
! hji = mo_bi_ortho_tc_two_e_transp(h1, h2, p1, p2 )
hij = mo_bi_ortho_tc_two_e_transp(p1, p2 ,h1, h2 )
hji = mo_bi_ortho_tc_two_e( p1, p2, h1, h2)
if (hij /= 0.d0.or.hji==0.d0) then
! take conjugate to get contribution to <alpha|H|psi> instead of <psi|H|alpha>
! hij = dconjg(hij) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int)
phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int)
hij = hij * phase
hji = hji * phase
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
mat_r(k, puti, putj) = mat_r(k, puti, putj) + coefs(k,2) * hij
mat_l(k, puti, putj) = mat_l(k, puti, putj) + coefs(k,1) * hji
enddo
endif
end do
end do
end if
else ! if holes are (a,a) or (b,b)
if(tip == 0) then ! if particles are (a,a,a,a) or (b,b,b,b)
h1 = h(1, ma)
h2 = h(2, ma)
!! <alpha|H|psi>
do i=1,3
puti = p(i, ma)
if(bannedOrb(puti,ma)) cycle
do j=i+1,4
putj = p(j, ma)
if(bannedOrb(putj,ma)) cycle
if(banned(puti,putj,1)) cycle
i1 = turn2d(1, i, j)
i2 = turn2d(2, i, j)
p1 = p(i1, ma)
p2 = p(i2, ma)
! hij = mo_bi_ortho_tc_two_e(p1, p2, h1, h2) - mo_bi_ortho_tc_two_e(p2,p1, h1, h2)
!!!!!!!!!!!!! WARNING !!!!!!!!!!!!!!!!
! take the transpose of what's written above because later use the complex conjugate
hij = mo_bi_ortho_tc_two_e_transp(p1, p2, h1, h2) - mo_bi_ortho_tc_two_e_transp(p1, p2, h2,h1 )
hji = mo_bi_ortho_tc_two_e(p1, p2, h1, h2) - mo_bi_ortho_tc_two_e(p1, p2, h2,h1 )
if (hij == 0.d0.or.hji == 0.d0) cycle
! take conjugate to get contribution to <alpha|H|psi> instead of <psi|H|alpha>
! hij = dconjg(hij) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int)
phase = get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int)
hij = hij * phase
hji = hji * phase
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
mat_r(k, puti, putj) = mat_r(k, puti, putj) +coefs(k,2) * hij
mat_l(k, puti, putj) = mat_l(k, puti, putj) +coefs(k,1) * hji
enddo
end do
end do
else if(tip == 3) then ! if particles are (a,a,a,b) (ma=1,mi=2) or (a,b,b,b) (ma=2,mi=1)
h1 = h(1, mi)
h2 = h(1, ma)
p1 = p(1, mi)
!! <alpha|H|psi>
do i=1,3
puti = p(turn3(1,i), ma)
if(bannedOrb(puti,ma)) cycle
putj = p(turn3(2,i), ma)
if(bannedOrb(putj,ma)) cycle
if(banned(puti,putj,1)) cycle
p2 = p(i, ma)
! hij = mo_bi_ortho_tc_two_e(p1, p2, h1, h2)
!!!!!!!!!!!!! WARNING !!!!!!!!!!!!!!!!
! take the transpose of what's written above because later use the complex conjugate
hij = mo_bi_ortho_tc_two_e_transp(p1, p2 ,h1, h2)
hji = mo_bi_ortho_tc_two_e(p1, p2,h1, h2 )
if (hij == 0.d0) cycle
! take conjugate to get contribution to <alpha|H|psi> instead of <psi|H|alpha>
! hij = dconjg(hij) * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2, N_int)
phase = get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2, N_int)
hij = hij * phase
hji = hji * phase
if (puti < putj) then
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
mat_r(k, puti, putj) = mat_r(k, puti, putj) + coefs(k,2) * hij
mat_l(k, puti, putj) = mat_l(k, puti, putj) + coefs(k,1) * hji
enddo
else
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
mat_r(k, putj, puti) = mat_r(k, putj, puti) + coefs(k,2) * hij
mat_l(k, putj, puti) = mat_l(k, putj, puti) + coefs(k,1) * hji
enddo
endif
end do
else ! tip == 4 (a,a,b,b)
puti = p(1, sp)
putj = p(2, sp)
if(.not. banned(puti,putj,1)) then
p1 = p(1, mi)
p2 = p(2, mi)
h1 = h(1, mi)
h2 = h(2, mi)
!! <alpha|H|psi>
! hij = (mo_bi_ortho_tc_two_e(p1, p2, h1, h2) - mo_bi_ortho_tc_two_e(p2,p1, h1, h2))
!!!!!!!!!!!!! WARNING !!!!!!!!!!!!!!!!
! take the transpose of what's written above because later use the complex conjugate
hij = (mo_bi_ortho_tc_two_e_transp(p1, p2,h1, h2) - mo_bi_ortho_tc_two_e_transp(p2,p1,h1, h2))
hji = (mo_bi_ortho_tc_two_e(p1, p2,h1, h2) - mo_bi_ortho_tc_two_e(p2,p1,h1, h2))
if (hij /= 0.d0.or.hji==0.d0) then
! take conjugate to get contribution to <alpha|H|psi> instead of <psi|H|alpha>
! hij = dconjg(hij) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2, N_int)
phase = get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2, N_int)
hij = hij * phase
hji = hji* phase
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
mat_r(k, puti, putj) = mat_r(k, puti, putj) + coefs(k,2) * hij
mat_l(k, puti, putj) = mat_l(k, puti, putj) + coefs(k,1) * hji
enddo
end if
end if
end if
end if
end

4
plugins/local/cipsi_tc_bi_ortho/pt2.irp.f
View File

@ -65,8 +65,12 @@ subroutine tc_pt2
call pt2_dealloc(pt2_data_err)
call pt2_alloc(pt2_data, N_states)
call pt2_alloc(pt2_data_err, N_states)
if(transpose_two_e_int)then
provide mo_bi_ortho_tc_two_e_transp tc_2e_3idx_coulomb_integrals_transp
endif
call ZMQ_pt2(E_tc, pt2_data, pt2_data_err, relative_error,0) ! Stochastic PT2 and selection
call diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2)
call print_summary_tc(psi_energy_with_nucl_rep, pt2_data, pt2_data_err, N_det, N_configuration, N_states, psi_s2)
end

102
plugins/local/cipsi_tc_bi_ortho/selection.irp.f
View File

@ -636,10 +636,7 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
negMask(i,2) = not(mask(i,2))
end do
! print*,'in selection '
do i = 1, N_sel
! call debug_det(det(1,1,i),N_int)
! print*,i,dabs(psi_selectors_coef_transp_tc(1,2,i) * psi_selectors_coef_transp_tc(1,1,i))
if(interesting(i) < 0) then
stop 'prefetch interesting(i) and det(i)'
endif
@ -691,11 +688,23 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
call get_mask_phase(psi_det_sorted_tc(1,1,interesting(i)), phasemask,N_int)
if(nt == 4) then
call get_d2_new(det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
if(transpose_two_e_int)then
call get_d2_new_transp(det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
else
call get_d2_new (det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
endif
elseif(nt == 3) then
call get_d1_new(det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
if(transpose_two_e_int)then
call get_d1_transp(det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
else
call get_d1_new (det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
endif
else
call get_d0_new (det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
if(transpose_two_e_int)then
call get_d0_transp (det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
else
call get_d0_new (det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
endif
endif
elseif(nt == 4) then
call bitstring_to_list_in_selection(mobMask(1,1), p(1,1), p(0,1), N_int)
@ -887,79 +896,11 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
call diag_htilde_mu_mat_fock_bi_ortho(N_int, det, hmono, htwoe, hthree, hii)
do istate = 1,N_states
delta_E = E0(istate) - Hii + E_shift
double precision :: alpha_h_psi_tmp, psi_h_alpha_tmp, error
if(debug_tc_pt2 == 1)then !! Using the old version
psi_h_alpha = 0.d0
alpha_h_psi = 0.d0
do iii = 1, N_det_selectors
call htilde_mu_mat_bi_ortho_tot_slow(psi_selectors(1,1,iii), det, N_int, i_h_alpha)
call htilde_mu_mat_bi_ortho_tot_slow(det, psi_selectors(1,1,iii), N_int, alpha_h_i)
call get_excitation_degree(psi_selectors(1,1,iii), det,degree,N_int)
if(degree == 0)then
print*,'problem !!!'
print*,'a determinant is already in the wave function !!'
print*,'it corresponds to the selector number ',iii
call debug_det(det,N_int)
stop
endif
! call htilde_mu_mat_opt_bi_ortho_no_3e(psi_selectors(1,1,iii), det, N_int, i_h_alpha)
! call htilde_mu_mat_opt_bi_ortho_no_3e(det, psi_selectors(1,1,iii), N_int, alpha_h_i)
psi_h_alpha += i_h_alpha * psi_selectors_coef_tc(iii,2,1) ! left function
alpha_h_psi += alpha_h_i * psi_selectors_coef_tc(iii,1,1) ! right function
enddo
else if(debug_tc_pt2 == 2)then !! debugging the new version
! psi_h_alpha_tmp = 0.d0
! alpha_h_psi_tmp = 0.d0
! do iii = 1, N_det_selectors ! old version
! call htilde_mu_mat_opt_bi_ortho_no_3e(psi_selectors(1,1,iii), det, N_int, i_h_alpha)
! call htilde_mu_mat_opt_bi_ortho_no_3e(det, psi_selectors(1,1,iii), N_int, alpha_h_i)
! psi_h_alpha_tmp += i_h_alpha * psi_selectors_coef_tc(iii,1,1) ! left function
! alpha_h_psi_tmp += alpha_h_i * psi_selectors_coef_tc(iii,2,1) ! right function
! enddo
psi_h_alpha_tmp = mat_l(istate, p1, p2) ! new version
alpha_h_psi_tmp = mat_r(istate, p1, p2) ! new version
psi_h_alpha = 0.d0
alpha_h_psi = 0.d0
do iii = 1, N_det ! old version
call htilde_mu_mat_opt_bi_ortho_no_3e(psi_det(1,1,iii), det, N_int, i_h_alpha)
call htilde_mu_mat_opt_bi_ortho_no_3e(det, psi_det(1,1,iii), N_int, alpha_h_i)
psi_h_alpha += i_h_alpha * psi_l_coef_bi_ortho(iii,1) ! left function
alpha_h_psi += alpha_h_i * psi_r_coef_bi_ortho(iii,1) ! right function
enddo
if(dabs(psi_h_alpha*alpha_h_psi/delta_E).gt.1.d-10)then
error = dabs(psi_h_alpha * alpha_h_psi - psi_h_alpha_tmp * alpha_h_psi_tmp)/dabs(psi_h_alpha * alpha_h_psi)
if(error.gt.1.d-2)then
call debug_det(det, N_int)
print*,'error =',error,psi_h_alpha * alpha_h_psi/delta_E,psi_h_alpha_tmp * alpha_h_psi_tmp/delta_E
print*,psi_h_alpha , alpha_h_psi
print*,psi_h_alpha_tmp , alpha_h_psi_tmp
print*,'selectors '
do iii = 1, N_det_selectors ! old version
print*,'iii',iii,psi_selectors_coef_tc(iii,1,1),psi_selectors_coef_tc(iii,2,1)
call htilde_mu_mat_opt_bi_ortho_no_3e(psi_selectors(1,1,iii), det, N_int, i_h_alpha)
call htilde_mu_mat_opt_bi_ortho_no_3e(det, psi_selectors(1,1,iii), N_int, alpha_h_i)
print*,i_h_alpha,alpha_h_i
call debug_det(psi_selectors(1,1,iii),N_int)
enddo
! print*,'psi_det '
! do iii = 1, N_det! old version
! print*,'iii',iii,psi_l_coef_bi_ortho(iii,1),psi_r_coef_bi_ortho(iii,1)
! call debug_det(psi_det(1,1,iii),N_int)
! enddo
stop
endif
endif
else
psi_h_alpha = mat_l(istate, p1, p2)
alpha_h_psi = mat_r(istate, p1, p2)
endif
psi_h_alpha = mat_l(istate, p1, p2)
alpha_h_psi = mat_r(istate, p1, p2)
val = 4.d0 * psi_h_alpha * alpha_h_psi
tmp = dsqrt(delta_E * delta_E + val)
! if (delta_E < 0.d0) then
! tmp = -tmp
! endif
e_pert(istate) = 0.25 * val / delta_E
! e_pert(istate) = 0.5d0 * (tmp - delta_E)
if(dsqrt(tmp).gt.1.d-4.and.dabs(psi_h_alpha).gt.1.d-4)then
coef(istate) = e_pert(istate) / psi_h_alpha
else
@ -976,15 +917,6 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
if(e_pert(istate).gt.0.d0)e_pert(istate)=0.d0
endif
! if(selection_tc == 1 )then
! if(e_pert(istate).lt.0.d0)then
! e_pert(istate) = 0.d0
! endif
! else if(selection_tc == -1)then
! if(e_pert(istate).gt.0.d0)then
! e_pert(istate) = 0.d0
! endif
! endif
enddo

35
plugins/local/cipsi_tc_bi_ortho/stochastic_cipsi.irp.f
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@ -1,4 +1,36 @@
! ---
subroutine run_pouet
BEGIN_DOC
! Selected Full Configuration Interaction with Stochastic selection and PT2.
END_DOC
use selection_types
implicit none
integer :: i, j, k, ndet
integer :: to_select
logical :: has
type(pt2_type) :: pt2_data, pt2_data_err
double precision :: rss
double precision :: correlation_energy_ratio
double precision :: hf_energy_ref
double precision :: relative_error
double precision, allocatable :: zeros(:),E_tc(:), norm(:)
logical, external :: qp_stop
double precision, external :: memory_of_double
PROVIDE mo_l_coef mo_r_coef
PROVIDE H_apply_buffer_allocated distributed_davidson
print*, ' Diagonal elements of the Fock matrix '
do i = 1, mo_num
write(*,*) i, Fock_matrix_tc_mo_tot(i,i)
enddo
end
! ---
subroutine run_stochastic_cipsi
@ -88,6 +120,9 @@ subroutine run_stochastic_cipsi
call pt2_dealloc(pt2_data_err)
call pt2_alloc(pt2_data, N_states)
call pt2_alloc(pt2_data_err, N_states)
if(transpose_two_e_int)then
provide mo_bi_ortho_tc_two_e_transp tc_2e_3idx_coulomb_integrals_transp
endif
call ZMQ_pt2(E_tc, pt2_data, pt2_data_err, relative_error,to_select) ! Stochastic PT2 and selection
! stop

20
plugins/local/fci_tc_bi/fci_tc_bi_ortho.irp.f
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@ -65,7 +65,15 @@ subroutine run_cipsi_tc()
if (.not. is_zmq_slave) then
PROVIDE psi_det psi_coef mo_bi_ortho_tc_two_e mo_bi_ortho_tc_one_e
if(.True.)then! DO NOT REMOVE THE IF(.TRUE.) !!
! this has to be provided before mo_bi_ortho_tc_two_e to avoid twice the computation of ao_two_e_tc_tot
PROVIDE Fock_matrix_tc_mo_tot
! because Fock_matrix_tc_mo_tot depends on ao_two_e_tc_tot
! and that mo_bi_ortho_tc_two_e erase ao_two_e_tc_tot after being provided
endif
if(.True.)then ! DO NOT REMOVE THE IF(.TRUE.) !!
PROVIDE psi_det psi_coef mo_bi_ortho_tc_two_e mo_bi_ortho_tc_one_e
endif
if((elec_alpha_num+elec_beta_num) .ge. 3) then
if(three_body_h_tc) then
@ -90,8 +98,16 @@ subroutine run_cipsi_tc()
call json_close
else
if(.True.)then! DO NOT REMOVE THE IF(.TRUE.) !!
! this has to be provided before mo_bi_ortho_tc_two_e to avoid twice the computation of ao_two_e_tc_tot
PROVIDE Fock_matrix_tc_mo_tot
! because Fock_matrix_tc_mo_tot depends on ao_two_e_tc_tot
! and that mo_bi_ortho_tc_two_e erase ao_two_e_tc_tot after being provided
endif
PROVIDE mo_bi_ortho_tc_one_e mo_bi_ortho_tc_two_e pt2_min_parallel_tasks
if(.True.)then! DO NOT REMOVE THE IF(.TRUE.) !!
PROVIDE mo_bi_ortho_tc_one_e mo_bi_ortho_tc_two_e pt2_min_parallel_tasks
endif
if((elec_alpha_num+elec_beta_num) .ge. 3) then
if(three_body_h_tc) then

2
plugins/local/fci_tc_bi/pt2_tc.irp.f
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@ -13,6 +13,8 @@ program tc_pt2_prog
pruning = -1.d0
touch pruning
read_wf = .True.
touch read_wf
! pt2_relative_error = 0.01d0
! touch pt2_relative_error

2
plugins/local/gpu_intel/LIB Normal file
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@ -0,0 +1,2 @@
-ltbb -lsycl -lmkl_sycl -lgpu -limf -lintlc -lstdc++

1
plugins/local/gpu_intel/NEED Normal file
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@ -0,0 +1 @@

8
plugins/local/gpu_intel/README.rst Normal file
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@ -0,0 +1,8 @@
=========
gpu_intel
=========
Intel implementation of GPU routines. Uses MKL and SYCL.
```bash
icpx -fsycl gpu.cxx -c -qmkl=sequential
```

177
plugins/local/gpu_intel/gpu.sycl Normal file
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@ -0,0 +1,177 @@
#include <CL/sycl.hpp>
#include <cassert>
#include <limits>
#include <oneapi/mkl/blas.hpp>
extern "C" {
/* Generic functions */
int gpu_ndevices() {
return 1;
}
void gpu_set_device(int32_t igpu) {
}
/* Allocation functions */
void gpu_allocate(void** ptr, int64_t size) {
auto queue = sycl::queue(sycl::default_selector_v);
try {
*ptr = sycl::malloc_shared(size, queue);
assert(*ptr != nullptr);
} catch (const sycl::exception& e) {
std::cerr << "SYCL exception caught: " << e.what() << std::endl;
*ptr = nullptr; // If allocation fails, set pointer to nullptr
}
}
void gpu_deallocate(void** ptr) {
assert(*ptr != nullptr);
sycl::free(*ptr, sycl::queue(sycl::default_selector_v));
*ptr = nullptr;
}
/* Upload data from host to device */
void gpu_upload(const void* cpu_ptr, void* gpu_ptr, const int64_t n) {
sycl::queue queue(sycl::default_selector_v);
queue.memcpy(gpu_ptr, cpu_ptr, n).wait();
}
/* Download data from device to host */
void gpu_download(const void* gpu_ptr, void* cpu_ptr, const int64_t n) {
sycl::queue queue(sycl::default_selector_v);
queue.memcpy(cpu_ptr, gpu_ptr, n).wait();
}
/* Copy data from one GPU memory location to another */
void gpu_copy(const void* gpu_ptr_src, void* gpu_ptr_dest, const int64_t n) {
sycl::queue queue(sycl::default_selector_v);
queue.memcpy(gpu_ptr_dest, gpu_ptr_src, n).wait();
}
/* Queues */
/* SYCL queue as a replacement for CUDA stream */
void gpu_stream_create(sycl::queue** ptr) {
*ptr = new sycl::queue(sycl::default_selector_v);
}
void gpu_stream_destroy(sycl::queue** ptr) {
assert(*ptr != nullptr);
delete *ptr;
*ptr = nullptr;
}
void gpu_synchronize() {
sycl::queue queue(sycl::default_selector_v);
queue.wait_and_throw();
}
/* BLAS functions */
typedef struct {
sycl::queue* queue;
} blasHandle_t;
void gpu_set_stream(blasHandle_t* handle, sycl::queue* ptr) {
handle->queue = ptr;
}
void gpu_blas_create(blasHandle_t** ptr) {
*ptr = (blasHandle_t*) malloc(sizeof(blasHandle_t));
assert(*ptr != nullptr);
(*ptr)->queue = new sycl::queue(sycl::default_selector_v);
assert((*ptr)->queue != nullptr);
}
void gpu_blas_destroy(blasHandle_t** ptr) {
assert(*ptr != nullptr);
delete (*ptr)->queue;
free(*ptr);
*ptr = nullptr;
}
void gpu_ddot(blasHandle_t* handle, const int64_t n, const double* x, const int64_t incx,
const double* y, const int64_t incy, double* result) {
// Ensure input parameters are valid
assert(handle != nullptr);
assert(handle->queue != nullptr);
assert(n > 0);
assert(incx > 0);
assert(incy > 0);
assert(x != nullptr);
assert(y != nullptr);
assert(result != nullptr);
oneapi::mkl::blas::dot(*handle->queue, n, x, incx, y, incy, result);
}
void gpu_dgemv(blasHandle_t* handle, const char* transa, const int64_t m, const int64_t n, const double* alpha,
const double* a, const int64_t lda, const double* x, const int64_t incx, const double* beta, double* y, const int64_t incy) {
assert(handle != nullptr);
assert(handle->queue != nullptr);
// Validate matrix dimensions and increments to be positive
assert(m > 0 && n > 0 && lda > 0 && incx > 0 && incy > 0);
assert(a != nullptr && x != nullptr && y != nullptr && alpha != nullptr && beta != nullptr);
// Determine the operation type
oneapi::mkl::transpose transa_ = oneapi::mkl::transpose::nontrans;
if (*transa == 'T' || *transa == 't') {
transa_ = oneapi::mkl::transpose::trans;
}
// Perform DGEMV operation using oneMKL
oneapi::mkl::blas::column_major::gemv(*handle->queue, transa_, m, n, *alpha, a, lda, x, incx, *beta, y, incy);
}
void gpu_dgemm(blasHandle_t* handle, const char* transa, const char* transb, const int64_t m, const int64_t n, const int64_t k, const double* alpha,
const double* a, const int64_t lda, const double* b, const int64_t ldb, const double* beta, double* c, const int64_t ldc) {
assert(handle != nullptr && handle->queue != nullptr);
assert(m > 0 && n > 0 && k > 0 && lda > 0 && ldb > 0 && ldc > 0);
assert(a != nullptr && b != nullptr && c != nullptr && alpha != nullptr && beta != nullptr);
// Transpose operations
auto transa_ = (*transa == 'T' || *transa == 't') ? oneapi::mkl::transpose::trans : oneapi::mkl::transpose::nontrans;
auto transb_ = (*transb == 'T' || *transb == 't') ? oneapi::mkl::transpose::trans : oneapi::mkl::transpose::nontrans;
oneapi::mkl::blas::column_major::gemm(*handle->queue, transa_, transb_, m, n, k,
*alpha, a, lda, b, ldb, *beta, c, ldc);
}
void gpu_dgeam(blasHandle_t* handle, const char* transa, const char* transb, const int64_t m, const int64_t n, const double* alpha,
const double* a, const int64_t lda, const double* beta, const double* b, const int64_t ldb, double* c, const int64_t ldc) {
assert(handle != nullptr && handle->queue != nullptr);
assert(m > 0 && n > 0 && lda > 0 && ldb > 0 && ldc > 0);
assert(a != nullptr && b != nullptr && c != nullptr && alpha != nullptr && beta != nullptr);
// Determine transpose operations
bool transA = (*transa == 'T' || *transa == 't');
bool transB = (*transb == 'T' || *transb == 't');
handle->queue->submit([&](sycl::handler& cgh) {
cgh.parallel_for(sycl::range<2>(m, n), [=](sycl::id<2> idx) {
const int i = idx[0];
const int j = idx[1];
const int ai = transA ? j * lda + i : i * lda + j;
const int bi = transB ? j * ldb + i : i * ldb + j;
const int ci = i * ldc + j;
c[ci] = (*alpha) * a[ai] + (*beta) * b[bi];
});
});
}
} // extern C

1
plugins/local/gpu_nvidia/LIB Normal file
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@ -0,0 +1 @@
-lcudart -lcublas -lcublasLt

1
plugins/local/gpu_nvidia/NEED Normal file
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@ -0,0 +1 @@

5
plugins/local/gpu_nvidia/README.rst Normal file
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@ -0,0 +1,5 @@
==========
gpu_nvidia
==========
Nvidia implementation of GPU routines. Uses CUDA and CUBLAS libraries.

326
plugins/local/gpu_nvidia/gpu.c Normal file
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@ -0,0 +1,326 @@
#include <stdint.h>
#include <stdio.h>
#include <stdbool.h>
#include <stdlib.h>
#include <string.h>
#include <assert.h>
#include <cublas_v2.h>
#include <cuda_runtime.h>
/* Generic functions */
int gpu_ndevices() {
int ngpus;
cudaGetDeviceCount(&ngpus);
return ngpus;
}
void gpu_set_device(int32_t igpu) {
cudaSetDevice((int) igpu);
}
/* Allocation functions */
void gpu_allocate(void** ptr, const int64_t size) {
size_t free, total;
cudaError_t rc = cudaMemGetInfo( &free, &total );
if (rc != cudaSuccess) {
free = INT64_MAX;
}
rc = cudaMallocManaged(ptr, size, cudaMemAttachGlobal);
// /* Use managed memory if it does not fit on the GPU */
// if (size < free && size < total/2) {
// rc= cudaMalloc(ptr, size);
// } else {
// rc = cudaMallocManaged(ptr, size, cudaMemAttachGlobal);
// }
assert (rc == cudaSuccess);
}
void gpu_deallocate(void** ptr) {
assert (*ptr != NULL);
cudaFree(*ptr);
*ptr = NULL;
}
/* Memory transfer functions */
void gpu_upload(const void* cpu_ptr, void* gpu_ptr, const int64_t n) {
cudaMemcpy (gpu_ptr, cpu_ptr, n, cudaMemcpyHostToDevice);
}
void gpu_download(const void* gpu_ptr, void* cpu_ptr, const int64_t n) {
cudaMemcpy (cpu_ptr, gpu_ptr, n, cudaMemcpyDeviceToHost);
}
void gpu_copy(const void* gpu_ptr_src, void* gpu_ptr_dest, const int64_t n) {
cudaMemcpy (gpu_ptr_dest, gpu_ptr_src, n, cudaMemcpyDeviceToDevice);
}
/* Streams */
void gpu_stream_create(cudaStream_t* ptr) {
cudaError_t rc = cudaStreamCreate(ptr);
assert (rc == cudaSuccess);
}
void gpu_stream_destroy(cudaStream_t* ptr) {
assert (ptr != NULL);
cudaError_t rc = cudaStreamDestroy(*ptr);
assert (rc == cudaSuccess);
*ptr = NULL;
}
void gpu_set_stream(cublasHandle_t handle, cudaStream_t stream) {
cublasSetStream(handle, stream);
}
void gpu_synchronize() {
cudaDeviceSynchronize();
}
/* BLAS functions */
void gpu_blas_create(cublasHandle_t* ptr) {
cublasStatus_t rc = cublasCreate(ptr);
assert (rc == CUBLAS_STATUS_SUCCESS);
}
void gpu_blas_destroy(cublasHandle_t* ptr) {
assert (ptr != NULL);
cublasStatus_t rc = cublasDestroy(*ptr);
assert (rc == CUBLAS_STATUS_SUCCESS);
ptr = NULL;
}
void gpu_ddot(cublasHandle_t handle, const int64_t n, const double* x, const int64_t incx, const double* y, const int64_t incy, double* result) {
assert (handle != NULL);
/* Convert to int */
int n_, incx_, incy_;
n_ = (int) n;
incx_ = (int) incx;
incy_ = (int) incy;
assert ( (int64_t) n_ == n );
assert ( (int64_t) incx_ == incx);
assert ( (int64_t) incy_ == incy);
cublasStatus_t rc = cublasDdot(handle, n_, x, incx_, y, incy_, result);
assert (rc == CUBLAS_STATUS_SUCCESS);
}
void gpu_sdot(cublasHandle_t handle, const int64_t n, const float* x, const int64_t incx, const float* y, const int64_t incy, float* result) {
assert (handle != NULL);
/* Convert to int */
int n_, incx_, incy_;
n_ = (int) n;
incx_ = (int) incx;
incy_ = (int) incy;
/* Check for integer overflows */
assert ( (int64_t) n_ == n );
assert ( (int64_t) incx_ == incx);
assert ( (int64_t) incy_ == incy);
float result_ = 0.;
cublasStatus_t rc = cublasSdot(handle, n_, x, incx_, y, incy_, &result_);
assert (rc == CUBLAS_STATUS_SUCCESS);
*result = result_;
}
void gpu_dgemv(cublasHandle_t handle, const char* transa, const int64_t m, const int64_t n, const double* alpha,
const double* a, const int64_t lda, const double* x, const int64_t incx, const double* beta, double* y, const int64_t incy) {
assert (handle != NULL);
/* Convert to int */
int m_, n_, lda_, incx_, incy_;
m_ = (int) m;
n_ = (int) n;
lda_ = (int) lda;
incx_ = (int) incx;
incy_ = (int) incy;
/* Check for integer overflows */
assert ( (int64_t) m_ == m );
assert ( (int64_t) n_ == n );
assert ( (int64_t) lda_ == lda );
assert ( (int64_t) incx_ == incx);
assert ( (int64_t) incy_ == incy);
cublasOperation_t transa_ = CUBLAS_OP_N;
if (*transa == 'T' || *transa == 't') transa_ = CUBLAS_OP_T;
cublasDgemv(handle, transa_, m_, n_, alpha, a, lda_, x, incx_, beta, y, incy_);
}
void gpu_sgemv(cublasHandle_t handle, const char* transa, const int64_t m, const int64_t n, const float* alpha,
const float* a, const int64_t lda, const float* x, const int64_t incx, const float* beta, float* y, const int64_t incy) {
assert (handle != NULL);
/* Convert to int */
int m_, n_, lda_, incx_, incy_;
m_ = (int) m;
n_ = (int) n;
lda_ = (int) lda;
incx_ = (int) incx;
incy_ = (int) incy;
/* Check for integer overflows */
assert ( (int64_t) m_ == m );
assert ( (int64_t) n_ == n );
assert ( (int64_t) lda_ == lda );
assert ( (int64_t) incx_ == incx);
assert ( (int64_t) incy_ == incy);
cublasOperation_t transa_ = CUBLAS_OP_N;
if (*transa == 'T' || *transa == 't') transa_ = CUBLAS_OP_T;
cublasSgemv(handle, transa_, m_, n_, alpha, a, lda_, x, incx_, beta, y, incy_);
}
void gpu_dgemm(cublasHandle_t handle, const char* transa, const char* transb, const int64_t m, const int64_t n, const int64_t k, const double* alpha,
const double* a, const int64_t lda, const double* b, const int64_t ldb, const double* beta, double* c, const int64_t ldc) {
assert (handle != NULL);
/* Convert to int */
int m_, n_, k_, lda_, ldb_, ldc_;
m_ = (int) m;
n_ = (int) n;
k_ = (int) k;
lda_ = (int) lda;
ldb_ = (int) ldb;
ldc_ = (int) ldc;
/* Check for integer overflows */
assert ( (int64_t) m_ == m );
assert ( (int64_t) n_ == n );
assert ( (int64_t) k_ == k );
assert ( (int64_t) lda_ == lda);
assert ( (int64_t) ldb_ == ldb);
assert ( (int64_t) ldc_ == ldc);
cublasOperation_t transa_ = CUBLAS_OP_N;
cublasOperation_t transb_ = CUBLAS_OP_N;
if (*transa == 'T' || *transa == 't') transa_ = CUBLAS_OP_T;
if (*transb == 'T' || *transb == 't') transb_ = CUBLAS_OP_T;
cublasDgemm(handle, transa_, transb_, m_, n_, k_, alpha, a, lda_, b, ldb_, beta, c, ldc_);
}
void gpu_sgemm(cublasHandle_t handle, const char* transa, const char* transb, const int64_t m, const int64_t n, const int64_t k, const float* alpha,
const float* a, const int64_t lda, const float* b, const int64_t ldb, const float* beta, float* c, const int64_t ldc) {
assert (handle != NULL);
/* Convert to int */
int m_, n_, k_, lda_, ldb_, ldc_;
m_ = (int) m;
n_ = (int) n;
k_ = (int) k;
lda_ = (int) lda;
ldb_ = (int) ldb;
ldc_ = (int) ldc;
/* Check for integer overflows */
assert ( (int64_t) m_ == m );
assert ( (int64_t) n_ == n );
assert ( (int64_t) k_ == k );
assert ( (int64_t) lda_ == lda);
assert ( (int64_t) ldb_ == ldb);
assert ( (int64_t) ldc_ == ldc);
cublasOperation_t transa_ = CUBLAS_OP_N;
cublasOperation_t transb_ = CUBLAS_OP_N;
if (*transa == 'T' || *transa == 't') transa_ = CUBLAS_OP_T;
if (*transb == 'T' || *transb == 't') transb_ = CUBLAS_OP_T;
cublasSgemm(handle, transa_, transb_, m_, n_, k_, alpha, a, lda_, b, ldb_, beta, c, ldc_);
}
void gpu_dgeam(cublasHandle_t handle, const char* transa, const char* transb, const int64_t m, const int64_t n, const double* alpha,
const double* a, const int64_t lda, const double* beta, const double* b, const int64_t ldb, double* c, const int64_t ldc) {
assert (handle != NULL);
/* Convert to int */
int m_, n_, lda_, ldb_, ldc_;
m_ = (int) m;
n_ = (int) n;
lda_ = (int) lda;
ldb_ = (int) ldb;
ldc_ = (int) ldc;
/* Check for integer overflows */
assert ( (int64_t) m_ == m );
assert ( (int64_t) n_ == n );
assert ( (int64_t) lda_ == lda);
assert ( (int64_t) ldb_ == ldb);
assert ( (int64_t) ldc_ == ldc);
cublasOperation_t transa_ = CUBLAS_OP_N;
cublasOperation_t transb_ = CUBLAS_OP_N;
if (*transa == 'T' || *transa == 't') transa_ = CUBLAS_OP_T;
if (*transb == 'T' || *transb == 't') transb_ = CUBLAS_OP_T;
cublasDgeam(handle, transa_, transb_, m_, n_, alpha, a, lda_, beta, b, ldb_, c, ldc_);
}
void gpu_sgeam(cublasHandle_t handle, const char* transa, const char* transb, const int64_t m, const int64_t n, const float* alpha,
const float* a, const int64_t lda, const float* beta, const float* b, const int64_t ldb, float* c, const int64_t ldc) {
assert (handle != NULL);
/* Convert to int */
int m_, n_, lda_, ldb_, ldc_;
m_ = (int) m;
n_ = (int) n;
lda_ = (int) lda;
ldb_ = (int) ldb;
ldc_ = (int) ldc;
/* Check for integer overflows */
assert ( (int64_t) m_ == m );
assert ( (int64_t) n_ == n );
assert ( (int64_t) lda_ == lda);
assert ( (int64_t) ldb_ == ldb);
assert ( (int64_t) ldc_ == ldc);
cublasOperation_t transa_ = CUBLAS_OP_N;
cublasOperation_t transb_ = CUBLAS_OP_N;
if (*transa == 'T' || *transa == 't') transa_ = CUBLAS_OP_T;
if (*transb == 'T' || *transb == 't') transb_ = CUBLAS_OP_T;
cublasSgeam(handle, transa_, transb_, m_, n_, alpha, a, lda_, beta, b, ldb_, c, ldc_);
}

1
plugins/local/gpu_x86/NEED Normal file
View File

@ -0,0 +1 @@

5
plugins/local/gpu_x86/README.rst Normal file
View File

@ -0,0 +1,5 @@
=======
gpu_x86
=======
x86 implementation of GPU routines. For use when GPUs are not available.

502
plugins/local/gpu_x86/gpu.c Normal file
View File

@ -0,0 +1,502 @@
#include <stdint.h>
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include <stdbool.h>
#include <assert.h>
/* Generic functions */
int gpu_ndevices() {
return 0;
}
void gpu_set_device(int32_t i) {
return;
}
/* Allocation functions */
void gpu_allocate(void** ptr, const int64_t n) {
*ptr = malloc((size_t) n);
if (*ptr == NULL) {
perror("Allocation failed");
}
}
void gpu_deallocate(void** ptr) {
free(*ptr);
*ptr = NULL;
}
/* Memory transfer functions */
void gpu_upload(const void* cpu_ptr, void* gpu_ptr, const int64_t n) {
memcpy(gpu_ptr, cpu_ptr, n);
}
void gpu_download(const void* gpu_ptr, void* cpu_ptr, const int64_t n) {
memcpy(cpu_ptr, gpu_ptr, n);
}
void gpu_copy(const void* gpu_ptr_src, void* gpu_ptr_dest, const int64_t n) {
memcpy(gpu_ptr_dest, gpu_ptr_src, n);
}
/* Streams */
void gpu_stream_create(void** ptr) {
*ptr = (void*) malloc(sizeof(char));
}
void gpu_stream_destroy(void** ptr) {
free(*ptr);
*ptr = NULL;
}
void gpu_set_stream(void* handle, void* stream) {
return;
}
void gpu_synchronize() {
return;
}
/* BLAS functions */
void gpu_blas_create(void** handle) {
*handle = (void*) malloc(sizeof(char));
}
void gpu_blas_destroy(void** handle) {
free(*handle);
*handle = NULL;
}
double ddot_(const int32_t* n, const double* x, const int32_t* incx, const double* y, const int32_t* incy);
void gpu_ddot(void* handle, const int64_t n, const double* x, const int64_t incx, const double* y, const int64_t incy, double* result) {
assert (handle != NULL);
/* Convert to int32_t */
int32_t n_, incx_, incy_;
n_ = (int32_t) n;
incx_ = (int32_t) incx;
incy_ = (int32_t) incy;
/* Check for integer overflows */
assert ( (int64_t) n_ == n );
assert ( (int64_t) incx_ == incx);
assert ( (int64_t) incy_ == incy);
*result = ddot_(&n_, x, &incx_, y, &incy_);
}
float sdot_(const int32_t* n, const float* x, const int32_t* incx, const float* y, const int32_t* incy);
void gpu_sdot(void* handle, const int64_t n, const float* x, const int64_t incx, const float* y, const int64_t incy, float* result) {
assert (handle != NULL);
/* Convert to int32_t */
int32_t n_, incx_, incy_;
n_ = (int32_t) n;
incx_ = (int32_t) incx;
incy_ = (int32_t) incy;
/* Check for integer overflows */
assert ( (int64_t) n_ == n );
assert ( (int64_t) incx_ == incx);
assert ( (int64_t) incy_ == incy);
*result = sdot_(&n_, x, &incx_, y, &incy_);
}
void dgemv_(const char* transa, const int32_t* m, const int32_t* n, const double* alpha,
const double* a, const int32_t* lda, const double* x, const int32_t* incx, const double* beta, double* y, const int32_t* incy);
void gpu_dgemv(void* handle, const char* transa, const int64_t m, const int64_t n, const double* alpha,
const double* a, const int64_t lda, const double* x, const int64_t incx, const double* beta, double* y, const int64_t incy) {
assert (handle != NULL);
/* Convert to int32_t */
int32_t m_, n_, lda_, incx_, incy_;
m_ = (int32_t) m;
n_ = (int32_t) n;
lda_ = (int32_t) lda;
incx_ = (int32_t) incx;
incy_ = (int32_t) incy;
/* Check for integer overflows */
assert ( (int64_t) m_ == m );
assert ( (int64_t) n_ == n );
assert ( (int64_t) lda_ == lda );
assert ( (int64_t) incx_ == incx);
assert ( (int64_t) incy_ == incy);
dgemv_(transa, &m_, &n_, alpha, a, &lda_, x, &incx_, beta, y, &incy_);
}
void sgemv_(const char* transa, const int32_t* m, const int32_t* n, const float* alpha,
const float* a, const int32_t* lda, const float* x, const int32_t* incx, const float* beta, float* y, const int32_t* incy);
void gpu_sgemv(void* handle, const char* transa, const int64_t m, const int64_t n, const float* alpha,
const float* a, const int64_t lda, const float* x, const int64_t incx, const float* beta, float* y, const int64_t incy) {
assert (handle != NULL);
/* Convert to int32_t */
int32_t m_, n_, lda_, incx_, incy_;
m_ = (int32_t) m;
n_ = (int32_t) n;
lda_ = (int32_t) lda;
incx_ = (int32_t) incx;
incy_ = (int32_t) incy;
/* Check for integer overflows */
assert ( (int64_t) m_ == m );
assert ( (int64_t) n_ == n );
assert ( (int64_t) lda_ == lda );
assert ( (int64_t) incx_ == incx);
assert ( (int64_t) incy_ == incy);
sgemv_(transa, &m_, &n_, alpha, a, &lda_, x, &incx_, beta, y, &incy_);
}
void dgemm_(const char* transa, const char* transb, const int32_t* m, const int32_t* n, const int32_t* k, const double* alpha,
const double* a, const int32_t* lda, const double* b, const int32_t* ldb, const double* beta, double* c, const int32_t* ldc);
void gpu_dgemm(void* handle, const char* transa, const char* transb, const int64_t m, const int64_t n, const int64_t k, const double* alpha,
const double* a, const int64_t lda, const double* b, const int64_t ldb, const double* beta, double* c, const int64_t ldc) {
assert (handle != NULL);
/* Convert to int32_t */
int32_t m_, n_, k_, lda_, ldb_, ldc_;
m_ = (int32_t) m;
n_ = (int32_t) n;
k_ = (int32_t) k;
lda_ = (int32_t) lda;
ldb_ = (int32_t) ldb;
ldc_ = (int32_t) ldc;
/* Check for integer overflows */
assert ( (int64_t) m_ == m );
assert ( (int64_t) n_ == n );
assert ( (int64_t) k_ == k );
assert ( (int64_t) lda_ == lda);
assert ( (int64_t) ldb_ == ldb);
assert ( (int64_t) ldc_ == ldc);
dgemm_(transa, transb, &m_, &n_, &k_, alpha, a, &lda_, b, &ldb_, beta, c, &ldc_);
}
void sgemm_(const char* transa, const char* transb, const int32_t* m, const int32_t* n, const int32_t* k, const float* alpha,
const float* a, const int32_t* lda, const float* b, const int32_t* ldb, const float* beta, float* c, const int32_t* ldc);
void gpu_sgemm(void* handle, const char* transa, const char* transb, const int64_t m, const int64_t n, const int64_t k, const float* alpha,
const float* a, const int64_t lda, const float* b, const int64_t ldb, const float* beta, float* c, const int64_t ldc) {
assert (handle != NULL);
/* Convert to int32_t */
int32_t m_, n_, k_, lda_, ldb_, ldc_;
m_ = (int32_t) m;
n_ = (int32_t) n;
k_ = (int32_t) k;
lda_ = (int32_t) lda;
ldb_ = (int32_t) ldb;
ldc_ = (int32_t) ldc;
/* Check for integer overflows */
assert ( (int64_t) m_ == m );
assert ( (int64_t) n_ == n );
assert ( (int64_t) k_ == k );
assert ( (int64_t) lda_ == lda);
assert ( (int64_t) ldb_ == ldb);
assert ( (int64_t) ldc_ == ldc);
sgemm_(transa, transb, &m_, &n_, &k_, alpha, a, &lda_, b, &ldb_, beta, c, &ldc_);
}
void gpu_dgeam(void* handle, const char* transa, const char* transb, const int64_t m, const int64_t n, const double* alpha,
const double* a, const int64_t lda, const double* beta, const double* b, const int64_t ldb, double* c, const int64_t ldc) {
assert (handle != NULL);
if ( (*transa == 'N' && *transb == 'N') ||
(*transa == 'n' && *transb == 'N') ||
(*transa == 'N' && *transb == 'n') ||
(*transa == 'n' && *transb == 'n') ) {
if (*alpha == 0.) {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = *beta * b[j*ldb+i];
}
}
} else if (*beta == 0.) {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = *alpha * a[j*lda+i];
}
}
} else {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = *alpha * a[j*lda+i] + *beta * b[j*ldb+i];
}
}
}
} else if ( (*transa == 'N' && *transb == 'T') ||
(*transa == 'n' && *transb == 'T') ||
(*transa == 'N' && *transb == 't') ||
(*transa == 'n' && *transb == 't') ) {
if (*alpha == 0.) {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = *beta * b[i*ldb+j];
}
}
} else if (*beta == 0.) {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = *alpha * a[j*lda+i];
}
}
} else {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = *alpha * a[j*lda+i] + *beta * b[i*ldb+j];
}
}
}
} else if ( (*transa == 'T' && *transb == 'N') ||
(*transa == 't' && *transb == 'N') ||
(*transa == 'T' && *transb == 'n') ||
(*transa == 't' && *transb == 'n') ) {
if (*alpha == 0.) {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = *beta * b[j*ldb+i];
}
}
} else if (*beta == 0.) {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = *alpha * a[i*lda+j];
}
}
} else {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = *alpha * a[i*lda+j] + *beta * b[j*ldb+i];
}
}
}
} else if ( (*transa == 'T' && *transb == 'T') ||
(*transa == 't' && *transb == 'T') ||
(*transa == 'T' && *transb == 't') ||
(*transa == 't' && *transb == 't') ) {
if (*alpha == 0.) {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = *beta * b[i*ldb+j];
}
}
} else if (*beta == 0.) {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = *alpha * a[i*lda+j];
}
}
} else {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = *alpha * a[i*lda+j] + *beta * b[i*ldb+j];
}
}
}
}
}
void gpu_sgeam(void* handle, const char* transa, const char* transb, const int64_t m, const int64_t n, const float* alpha,
const float* a, const int64_t lda, const float* beta, const float* b, const int64_t ldb, float* c, const int64_t ldc) {
assert (handle != NULL);
if ( (*transa == 'N' && *transb == 'N') ||
(*transa == 'n' && *transb == 'N') ||
(*transa == 'N' && *transb == 'n') ||
(*transa == 'n' && *transb == 'n') ) {
if (*alpha == 0.) {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = *beta * b[j*ldb+i];
}
}
} else if (*beta == 0.) {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = *alpha * a[j*lda+i];
}
}
} else {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = *alpha * a[j*lda+i] + *beta * b[j*ldb+i];
}
}
}
} else if ( (*transa == 'N' && *transb == 'T') ||
(*transa == 'n' && *transb == 'T') ||
(*transa == 'N' && *transb == 't') ||
(*transa == 'n' && *transb == 't') ) {
if (*alpha == 0.) {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = *beta * b[i*ldb+j];
}
}
} else if (*beta == 0.) {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = *alpha * a[j*lda+i];
}
}
} else {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = *alpha * a[j*lda+i] + *beta * b[i*ldb+j];
}
}
}
} else if ( (*transa == 'T' && *transb == 'N') ||
(*transa == 't' && *transb == 'N') ||
(*transa == 'T' && *transb == 'n') ||
(*transa == 't' && *transb == 'n') ) {
if (*alpha == 0.) {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = *beta * b[j*ldb+i];
}
}
} else if (*beta == 0.) {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = *alpha * a[i*lda+j];
}
}
} else {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = *alpha * a[i*lda+j] + *beta * b[j*ldb+i];
}
}
}
} else if ( (*transa == 'T' && *transb == 'T') ||
(*transa == 't' && *transb == 'T') ||
(*transa == 'T' && *transb == 't') ||
(*transa == 't' && *transb == 't') ) {
if (*alpha == 0.) {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = *beta * b[i*ldb+j];
}
}
} else if (*beta == 0.) {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = *alpha * a[i*lda+j];
}
}
} else {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = *alpha * a[i*lda+j] + *beta * b[i*ldb+j];
}
}
}
}
}

2
plugins/local/mo_localization/README.md
View File

@ -3,7 +3,7 @@ To localize the MOs:
```
qp run localization
```
By default, the different otbital classes are automatically set by splitting
By default, the different orbital classes are automatically set by splitting
the orbitales in the following classes:
- Core -> Core
- Active, doubly occupied -> Inactive

1
plugins/local/non_h_ints_mu/NEED
View File

@ -3,3 +3,4 @@ hamiltonian
jastrow
ao_tc_eff_map
bi_ortho_mos
trexio

47
plugins/local/non_h_ints_mu/deb_aos.irp.f
View File

@ -31,24 +31,63 @@ subroutine print_aos()
integer :: i, ipoint
double precision :: r(3)
double precision :: ao_val, ao_der(3), ao_lap
double precision :: accu_vgl(5)
double precision :: accu_vgl_nrm(5)
double precision :: mo_val, mo_der(3), mo_lap
PROVIDE final_grid_points aos_in_r_array aos_grad_in_r_array aos_lapl_in_r_array
do ipoint = 1, n_points_final_grid
r(:) = final_grid_points(:,ipoint)
print*, r
write(1000, '(3(f15.7, 3X))') r
enddo
do ipoint = 1, n_points_final_grid
r(:) = final_grid_points(:,ipoint)
do i = 1, ao_num
ao_val = aos_in_r_array (i,ipoint)
ao_der(:) = aos_grad_in_r_array(i,ipoint,:)
ao_lap = aos_lapl_in_r_array(1,i,ipoint) + aos_lapl_in_r_array(2,i,ipoint) + aos_lapl_in_r_array(3,i,ipoint)
write(*, '(5(f15.7, 3X))') ao_val, ao_der, ao_lap
write(111, '(5(f15.7, 3X))') ao_val, ao_der, ao_lap
enddo
enddo
do ipoint = 1, n_points_final_grid
do i = 1, ao_num
ao_val = aos_in_r_array_qmckl (i,ipoint)
ao_der(:) = aos_grad_in_r_array_qmckl(i,ipoint,:)
ao_lap = aos_lapl_in_r_array_qmckl(i,ipoint)
write(222, '(5(f15.7, 3X))') ao_val, ao_der, ao_lap
enddo
enddo
accu_vgl = 0.d0
accu_vgl_nrm = 0.d0
do ipoint = 1, n_points_final_grid
do i = 1, ao_num
ao_val = aos_in_r_array (i,ipoint)
ao_der(:) = aos_grad_in_r_array(i,ipoint,:)
ao_lap = aos_lapl_in_r_array(1,i,ipoint) + aos_lapl_in_r_array(2,i,ipoint) + aos_lapl_in_r_array(3,i,ipoint)
accu_vgl_nrm(1) += dabs(ao_val)
accu_vgl_nrm(2) += dabs(ao_der(1))
accu_vgl_nrm(3) += dabs(ao_der(2))
accu_vgl_nrm(4) += dabs(ao_der(3))
accu_vgl_nrm(5) += dabs(ao_lap)
ao_val -= aos_in_r_array_qmckl (i,ipoint)
ao_der(:) -= aos_grad_in_r_array_qmckl(i,ipoint,:)
ao_lap -= aos_lapl_in_r_array_qmckl(i,ipoint)
accu_vgl(1) += dabs(ao_val)
accu_vgl(2) += dabs(ao_der(1))
accu_vgl(3) += dabs(ao_der(2))
accu_vgl(4) += dabs(ao_der(3))
accu_vgl(5) += dabs(ao_lap)
enddo
enddo
accu_vgl(:) *= 1.d0 / accu_vgl_nrm(:)
print *, accu_vgl
return
end

101
plugins/local/non_h_ints_mu/deb_mos.irp.f Normal file
View File

@ -0,0 +1,101 @@
! ---
program deb_mos
implicit none
my_grid_becke = .True.
PROVIDE tc_grid1_a tc_grid1_r
my_n_pt_r_grid = tc_grid1_r
my_n_pt_a_grid = tc_grid1_a
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
if(tc_integ_type .eq. "numeric") then
my_extra_grid_becke = .True.
PROVIDE tc_grid2_a tc_grid2_r
my_n_pt_r_extra_grid = tc_grid2_r
my_n_pt_a_extra_grid = tc_grid2_a
touch my_extra_grid_becke my_n_pt_r_extra_grid my_n_pt_a_extra_grid
endif
call print_mos()
end
! ---
subroutine print_mos()
implicit none
integer :: i, ipoint
double precision :: r(3)
double precision :: mo_val, mo_der(3), mo_lap
PROVIDE final_grid_points mos_in_r_array mos_grad_in_r_array mos_lapl_in_r_array
! do ipoint = 1, n_points_final_grid
! r(:) = final_grid_points(:,ipoint)
! print*, r
! enddo
double precision :: accu_vgl(5)
double precision :: accu_vgl_nrm(5)
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,i)
r(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
write(1111, '(5(f15.7, 3X))') r
do i = 1, mo_num
mo_val = mos_in_r_array (i,ipoint)
mo_der(:) = mos_grad_in_r_array(i,ipoint,:)
mo_lap = mos_lapl_in_r_array(i,ipoint,1) + mos_lapl_in_r_array(i,ipoint,2) + mos_lapl_in_r_array(i,ipoint,3)
write(1111, '(5(f15.7, 3X))') mo_val, mo_der, mo_lap
enddo
enddo
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,i)
r(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
write(2222, '(5(f15.7, 3X))') r
do i = 1, mo_num
mo_val = mos_in_r_array_qmckl (i,ipoint)
mo_der(:) = mos_grad_in_r_array_qmckl(i,ipoint,:)
mo_lap = mos_lapl_in_r_array_qmckl(i,ipoint)
write(2222, '(5(f15.7, 3X))') mo_val, mo_der, mo_lap
enddo
enddo
accu_vgl = 0.d0
accu_vgl_nrm = 0.d0
do ipoint = 1, n_points_final_grid
do i = 1, mo_num
mo_val = mos_in_r_array (i,ipoint)
mo_der(:) = mos_grad_in_r_array(i,ipoint,:)
mo_lap = mos_lapl_in_r_array(i,ipoint,1) + mos_lapl_in_r_array(i,ipoint,2) + mos_lapl_in_r_array(i,ipoint,3)
accu_vgl_nrm(1) += dabs(mo_val)
accu_vgl_nrm(2) += dabs(mo_der(1))
accu_vgl_nrm(3) += dabs(mo_der(2))
accu_vgl_nrm(4) += dabs(mo_der(3))
accu_vgl_nrm(5) += dabs(mo_lap)
mo_val -= mos_in_r_array_qmckl (i,ipoint)
mo_der(:) -= mos_grad_in_r_array_qmckl(i,ipoint,:)
mo_lap -= mos_lapl_in_r_array_qmckl(i,ipoint)
accu_vgl(1) += dabs(mo_val)
accu_vgl(2) += dabs(mo_der(1))
accu_vgl(3) += dabs(mo_der(2))
accu_vgl(4) += dabs(mo_der(3))
accu_vgl(5) += dabs(mo_lap)
enddo
enddo
accu_vgl(:) *= 1.d0 / accu_vgl_nrm(:)
print *, accu_vgl
return
end
! ---

18
plugins/local/non_h_ints_mu/jast_1e_utils.irp.f
View File

@ -132,6 +132,7 @@ subroutine get_j1e_coef_fit_ao2(dim_fit, coef_fit)
double precision, allocatable :: A(:,:,:,:), b(:), A_tmp(:,:,:,:)
double precision, allocatable :: Pa(:,:), Pb(:,:), Pt(:,:)
double precision, allocatable :: u1e_tmp(:), tmp(:,:,:)
double precision, allocatable :: tmp1(:,:,:), tmp2(:,:,:)
double precision, allocatable :: U(:,:), D(:), Vt(:,:), work(:)
@ -176,26 +177,27 @@ subroutine get_j1e_coef_fit_ao2(dim_fit, coef_fit)
! --- --- ---
! get A
allocate(tmp(n_points_final_grid,ao_num,ao_num))
allocate(tmp1(n_points_final_grid,ao_num,ao_num), tmp2(n_points_final_grid,ao_num,ao_num))
allocate(A(ao_num,ao_num,ao_num,ao_num))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, ipoint) &
!$OMP SHARED (n_points_final_grid, ao_num, final_weight_at_r_vector, aos_in_r_array_transp, tmp)
!$OMP SHARED (n_points_final_grid, ao_num, final_weight_at_r_vector, aos_in_r_array_transp, tmp1, tmp2)
!$OMP DO COLLAPSE(2)
do j = 1, ao_num
do i = 1, ao_num
do ipoint = 1, n_points_final_grid
tmp(ipoint,i,j) = dsqrt(final_weight_at_r_vector(ipoint)) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j)
tmp1(ipoint,i,j) = final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j)
tmp2(ipoint,i,j) = aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm( "T", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
, tmp(1,1,1), n_points_final_grid, tmp(1,1,1), n_points_final_grid &
call dgemm( "T", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
, tmp1(1,1,1), n_points_final_grid, tmp2(1,1,1), n_points_final_grid &
, 0.d0, A(1,1,1,1), ao_num*ao_num)
allocate(A_tmp(ao_num,ao_num,ao_num,ao_num))
@ -207,13 +209,13 @@ subroutine get_j1e_coef_fit_ao2(dim_fit, coef_fit)
allocate(b(ao_num*ao_num))
do ipoint = 1, n_points_final_grid
u1e_tmp(ipoint) = dsqrt(final_weight_at_r_vector(ipoint)) * u1e_tmp(ipoint)
u1e_tmp(ipoint) = u1e_tmp(ipoint)
enddo
call dgemv("T", n_points_final_grid, ao_num*ao_num, 1.d0, tmp(1,1,1), n_points_final_grid, u1e_tmp(1), 1, 0.d0, b(1), 1)
call dgemv("T", n_points_final_grid, ao_num*ao_num, 1.d0, tmp1(1,1,1), n_points_final_grid, u1e_tmp(1), 1, 0.d0, b(1), 1)
deallocate(u1e_tmp)
deallocate(tmp)
deallocate(tmp1, tmp2)
! --- --- ---
! solve Ax = b

213
plugins/local/non_h_ints_mu/jast_deriv_utils_vect.irp.f
View File

@ -4,7 +4,7 @@
subroutine get_grad1_u12_withsq_r1_seq(ipoint, n_grid2, resx, resy, resz, res)
BEGIN_DOC
!
!
! grad_1 u(r1,r2)
!
! we use grid for r1 and extra_grid for r2
@ -167,7 +167,7 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
integer :: jpoint
integer :: i_nucl, p, mpA, npA, opA
double precision :: r2(3)
double precision :: dx, dy, dz, r12, tmp, r12_inv
double precision :: dx, dy, dz, r12, tmp
double precision :: mu_val, mu_tmp, mu_der(3)
double precision :: rn(3), f1A, grad1_f1A(3), f2A, grad2_f2A(3), g12, grad1_g12(3)
double precision :: tmp1, tmp2
@ -181,7 +181,7 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
! d/dy1 j(mu,r12) = 0.5 * [(1 - erf(mu * r12)) / r12] * (y1 - y2)
! d/dz1 j(mu,r12) = 0.5 * [(1 - erf(mu * r12)) / r12] * (z1 - z2)
do jpoint = 1, n_points_extra_final_grid ! r2
do jpoint = 1, n_points_extra_final_grid ! r2
r2(1) = final_grid_points_extra(1,jpoint)
r2(2) = final_grid_points_extra(2,jpoint)
@ -191,19 +191,15 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
dy = r1(2) - r2(2)
dz = r1(3) - r2(3)
r12 = dx * dx + dy * dy + dz * dz
if(r12 .lt. 1d-20) then
gradx(jpoint) = 0.d0
grady(jpoint) = 0.d0
gradz(jpoint) = 0.d0
r12 = dsqrt(dx * dx + dy * dy + dz * dz)
if(r12 .lt. 1d-10) then
gradx(jpoint) = 0.d0
grady(jpoint) = 0.d0
gradz(jpoint) = 0.d0
cycle
endif
r12_inv = 1.d0/dsqrt(r12)
r12 = r12*r12_inv
tmp = 0.5d0 * (1.d0 - derf(mu_erf * r12)) * r12_inv
tmp = 0.5d0 * (1.d0 - derf(mu_erf * r12)) / r12
gradx(jpoint) = tmp * dx
grady(jpoint) = tmp * dy
@ -212,10 +208,10 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
elseif(j2e_type .eq. "Mur") then
! d/dx1 j(mu(r1,r2),r12) = exp(-(mu(r1,r2)*r12)**2) /(2 *sqrt(pi) * mu(r1,r2)**2 ) d/dx1 mu(r1,r2)
! d/dx1 j(mu(r1,r2),r12) = exp(-(mu(r1,r2)*r12)**2) /(2 *sqrt(pi) * mu(r1,r2)**2 ) d/dx1 mu(r1,r2)
! + 0.5 * (1 - erf(mu(r1,r2) *r12))/r12 * (x1 - x2)
do jpoint = 1, n_points_extra_final_grid ! r2
do jpoint = 1, n_points_extra_final_grid ! r2
r2(1) = final_grid_points_extra(1,jpoint)
r2(2) = final_grid_points_extra(2,jpoint)
@ -224,29 +220,23 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
dx = r1(1) - r2(1)
dy = r1(2) - r2(2)
dz = r1(3) - r2(3)
r12 = dsqrt(dx * dx + dy * dy + dz * dz)
r12 = dx * dx + dy * dy + dz * dz
call mu_r_val_and_grad(r1, r2, mu_val, mu_der)
mu_tmp = mu_val * r12
tmp = inv_sq_pi_2 * dexp(-mu_tmp*mu_tmp) / (mu_val * mu_val)
gradx(jpoint) = tmp * mu_der(1)
grady(jpoint) = tmp * mu_der(2)
gradz(jpoint) = tmp * mu_der(3)
if(r12 .lt. 1d-20) then
if(r12 .lt. 1d-10) then
gradx(jpoint) = 0.d0
grady(jpoint) = 0.d0
gradz(jpoint) = 0.d0
cycle
endif
r12_inv = 1.d0/dsqrt(r12)
r12 = r12*r12_inv
call mu_r_val_and_grad(r1, r2, mu_val, mu_der)
mu_tmp = mu_val * r12
tmp = inv_sq_pi_2 * dexp(-mu_tmp*mu_tmp) / (mu_val * mu_val)
gradx(jpoint) = tmp * mu_der(1)
grady(jpoint) = tmp * mu_der(2)
gradz(jpoint) = tmp * mu_der(3)
tmp = 0.5d0 * (1.d0 - derf(mu_tmp)) * r12_inv
tmp = 0.5d0 * (1.d0 - derf(mu_tmp)) / r12
gradx(jpoint) = gradx(jpoint) + tmp * dx
grady(jpoint) = grady(jpoint) + tmp * dy
@ -264,7 +254,7 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
PROVIDE a_boys
do jpoint = 1, n_points_extra_final_grid ! r2
do jpoint = 1, n_points_extra_final_grid ! r2
r2(1) = final_grid_points_extra(1,jpoint)
r2(2) = final_grid_points_extra(2,jpoint)
@ -273,17 +263,14 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
dx = r1(1) - r2(1)
dy = r1(2) - r2(2)
dz = r1(3) - r2(3)
r12 = dx * dx + dy * dy + dz * dz
r12 = dsqrt(dx * dx + dy * dy + dz * dz)
if(r12 .lt. 1d-10) then
gradx(jpoint) = 0.d0
grady(jpoint) = 0.d0
gradz(jpoint) = 0.d0
gradx(jpoint) = 0.d0
grady(jpoint) = 0.d0
gradz(jpoint) = 0.d0
cycle
endif
r12 = dsqrt(r12)
tmp = 1.d0 + a_boys * r12
tmp = 0.5d0 / (r12 * tmp * tmp)
@ -294,13 +281,16 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
elseif(j2e_type .eq. "Boys_Handy") then
integer :: powmax
powmax = max(maxval(jBH_m),maxval(jBH_n))
integer :: powmax1, powmax, powmax2
double precision, allocatable :: f1A_power(:), f2A_power(:), double_p(:), g12_power(:)
allocate (f1A_power(-1:powmax), f2A_power(-1:powmax), g12_power(-1:powmax), double_p(0:powmax))
do p=0,powmax
powmax1 = max(maxval(jBH_m), maxval(jBH_n))
powmax2 = maxval(jBH_o)
powmax = max(powmax1, powmax2)
allocate(f1A_power(-1:powmax), f2A_power(-1:powmax), g12_power(-1:powmax), double_p(0:powmax))
do p = 0, powmax
double_p(p) = dble(p)
enddo
@ -318,11 +308,10 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
r2(2) = final_grid_points_extra(2,jpoint)
r2(3) = final_grid_points_extra(3,jpoint)
gradx(jpoint) = 0.d0
grady(jpoint) = 0.d0
gradz(jpoint) = 0.d0
do i_nucl = 1, nucl_num
gradx(jpoint) = 0.d0
grady(jpoint) = 0.d0
gradz(jpoint) = 0.d0
do i_nucl = 1, nucl_num
rn(1) = nucl_coord(i_nucl,1)
rn(2) = nucl_coord(i_nucl,2)
@ -332,23 +321,15 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
call jBH_elem_fct_grad(jBH_en(i_nucl), r2, rn, f2A, grad2_f2A)
call jBH_elem_fct_grad(jBH_ee(i_nucl), r1, r2, g12, grad1_g12)
! Compute powers of f1A and f2A
do p = 1, maxval(jBH_m(:,i_nucl))
do p = 1, powmax1
f1A_power(p) = f1A_power(p-1) * f1A
enddo
do p = 1, maxval(jBH_n(:,i_nucl))
f2A_power(p) = f2A_power(p-1) * f2A
enddo
do p = 1, maxval(jBH_o(:,i_nucl))
do p = 1, powmax2
g12_power(p) = g12_power(p-1) * g12
enddo
do p = 1, jBH_size
mpA = jBH_m(p,i_nucl)
npA = jBH_n(p,i_nucl)
@ -358,31 +339,29 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
tmp = tmp * 0.5d0
endif
!TODO : Powers to optimize here
! tmp1 = 0.d0
! if(mpA .gt. 0) then
! tmp1 = tmp1 + dble(mpA) * f1A**(mpA-1) * f2A**npA
! endif
! if(npA .gt. 0) then
! tmp1 = tmp1 + dble(npA) * f1A**(npA-1) * f2A**mpA
! endif
! tmp1 = tmp1 * g12**(opA)
!
! tmp2 = 0.d0
! if(opA .gt. 0) then
! tmp2 = tmp2 + dble(opA) * g12**(opA-1) * (f1A**(mpA) * f2A**(npA) + f1A**(npA) * f2A**(mpA))
! endif
tmp1 = double_p(mpA) * f1A_power(mpA-1) * f2A_power(npA) + double_p(npA) * f1A_power(npA-1) * f2A_power(mpA)
tmp1 = tmp1 * g12_power(opA)
tmp1 = tmp1 * g12_power(opA) * tmp
tmp2 = double_p(opA) * g12_power(opA-1) * (f1A_power(mpA) * f2A_power(npA) + f1A_power(npA) * f2A_power(mpA)) * tmp
tmp2 = double_p(opA) * g12_power(opA-1) * (f1A_power(mpA) * f2A_power(npA) + f1A_power(npA) * f2A_power(mpA))
!tmp1 = 0.d0
!if(mpA .gt. 0) then
! tmp1 = tmp1 + dble(mpA) * f1A**dble(mpA-1) * f2A**dble(npA)
!endif
!if(npA .gt. 0) then
! tmp1 = tmp1 + dble(npA) * f1A**dble(npA-1) * f2A**dble(mpA)
!endif
!tmp1 = tmp1 * g12**dble(opA)
!tmp2 = 0.d0
!if(opA .gt. 0) then
! tmp2 = tmp2 + dble(opA) * g12**dble(opA-1) * (f1A**dble(mpA) * f2A**dble(npA) + f1A**dble(npA) * f2A**dble(mpA))
!endif
gradx(jpoint) = gradx(jpoint) + tmp * (tmp1 * grad1_f1A(1) + tmp2 * grad1_g12(1))
grady(jpoint) = grady(jpoint) + tmp * (tmp1 * grad1_f1A(2) + tmp2 * grad1_g12(2))
gradz(jpoint) = gradz(jpoint) + tmp * (tmp1 * grad1_f1A(3) + tmp2 * grad1_g12(3))
! gradx(jpoint) = gradx(jpoint) + tmp * (tmp1 * grad1_f1A(1) + tmp2 * grad1_g12(1))
! grady(jpoint) = grady(jpoint) + tmp * (tmp1 * grad1_f1A(2) + tmp2 * grad1_g12(2))
! gradz(jpoint) = gradz(jpoint) + tmp * (tmp1 * grad1_f1A(3) + tmp2 * grad1_g12(3))
gradx(jpoint) = gradx(jpoint) + tmp1 * grad1_f1A(1) + tmp2 * grad1_g12(1)
grady(jpoint) = grady(jpoint) + tmp1 * grad1_f1A(2) + tmp2 * grad1_g12(2)
gradz(jpoint) = gradz(jpoint) + tmp1 * grad1_f1A(3) + tmp2 * grad1_g12(3)
enddo ! p
enddo ! i_nucl
enddo ! jpoint
@ -418,10 +397,10 @@ subroutine grad1_jmu_r1_seq(mu, r1, n_grid2, gradx, grady, gradz)
integer :: jpoint
double precision :: r2(3)
double precision :: dx, dy, dz, r12, r12_inv, tmp
double precision :: dx, dy, dz, r12, tmp
do jpoint = 1, n_points_extra_final_grid ! r2
do jpoint = 1, n_points_extra_final_grid ! r2
r2(1) = final_grid_points_extra(1,jpoint)
r2(2) = final_grid_points_extra(2,jpoint)
@ -431,19 +410,15 @@ subroutine grad1_jmu_r1_seq(mu, r1, n_grid2, gradx, grady, gradz)
dy = r1(2) - r2(2)
dz = r1(3) - r2(3)
r12 = dx * dx + dy * dy + dz * dz
if(r12 .lt. 1d-20) then
gradx(jpoint) = 0.d0
grady(jpoint) = 0.d0
gradz(jpoint) = 0.d0
r12 = dsqrt(dx * dx + dy * dy + dz * dz)
if(r12 .lt. 1d-10) then
gradx(jpoint) = 0.d0
grady(jpoint) = 0.d0
gradz(jpoint) = 0.d0
cycle
endif
r12_inv = 1.d0 / dsqrt(r12)
r12 = r12 * r12_inv
tmp = 0.5d0 * (1.d0 - derf(mu * r12)) * r12_inv
tmp = 0.5d0 * (1.d0 - derf(mu * r12)) / r12
gradx(jpoint) = tmp * dx
grady(jpoint) = tmp * dy
@ -467,7 +442,7 @@ subroutine j12_r1_seq(r1, n_grid2, res)
integer :: jpoint
double precision :: r2(3)
double precision :: dx, dy, dz
double precision :: mu_tmp, r12, mu_erf_inv
double precision :: mu_tmp, r12
PROVIDE final_grid_points_extra
@ -475,21 +450,20 @@ subroutine j12_r1_seq(r1, n_grid2, res)
PROVIDE mu_erf
mu_erf_inv = 1.d0 / mu_erf
do jpoint = 1, n_points_extra_final_grid ! r2
do jpoint = 1, n_points_extra_final_grid ! r2
r2(1) = final_grid_points_extra(1,jpoint)
r2(2) = final_grid_points_extra(2,jpoint)
r2(3) = final_grid_points_extra(3,jpoint)
dx = r1(1) - r2(1)
dy = r1(2) - r2(2)
dz = r1(3) - r2(3)
r12 = dsqrt(dx * dx + dy * dy + dz * dz)
mu_tmp = mu_erf * r12
res(jpoint) = 0.5d0 * r12 * (1.d0 - derf(mu_tmp)) - inv_sq_pi_2 * dexp(-mu_tmp*mu_tmp) * mu_erf_inv
res(jpoint) = 0.5d0 * r12 * (1.d0 - derf(mu_tmp)) - inv_sq_pi_2 * dexp(-mu_tmp*mu_tmp) / mu_erf
enddo
elseif(j2e_type .eq. "Boys") then
@ -498,7 +472,7 @@ subroutine j12_r1_seq(r1, n_grid2, res)
PROVIDE a_boys
do jpoint = 1, n_points_extra_final_grid ! r2
do jpoint = 1, n_points_extra_final_grid ! r2
r2(1) = final_grid_points_extra(1,jpoint)
r2(2) = final_grid_points_extra(2,jpoint)
@ -540,19 +514,19 @@ subroutine jmu_r1_seq(mu, r1, n_grid2, res)
tmp1 = inv_sq_pi_2 / mu
do jpoint = 1, n_points_extra_final_grid ! r2
do jpoint = 1, n_points_extra_final_grid ! r2
r2(1) = final_grid_points_extra(1,jpoint)
r2(2) = final_grid_points_extra(2,jpoint)
r2(3) = final_grid_points_extra(3,jpoint)
dx = r1(1) - r2(1)
dy = r1(2) - r2(2)
dz = r1(3) - r2(3)
r12 = dsqrt(dx * dx + dy * dy + dz * dz)
tmp2 = mu * r12
res(jpoint) = 0.5d0 * r12 * (1.d0 - derf(tmp2)) - tmp1 * dexp(-tmp2*tmp2)
enddo
@ -579,7 +553,7 @@ subroutine env_nucl_r1_seq(n_grid2, res)
res = 1.d0
do jpoint = 1, n_points_extra_final_grid ! r2
do jpoint = 1, n_points_extra_final_grid ! r2
r(1) = final_grid_points_extra(1,jpoint)
r(2) = final_grid_points_extra(2,jpoint)
r(3) = final_grid_points_extra(3,jpoint)
@ -598,7 +572,7 @@ subroutine env_nucl_r1_seq(n_grid2, res)
res = 1.d0
do jpoint = 1, n_points_extra_final_grid ! r2
do jpoint = 1, n_points_extra_final_grid ! r2
r(1) = final_grid_points_extra(1,jpoint)
r(2) = final_grid_points_extra(2,jpoint)
r(3) = final_grid_points_extra(3,jpoint)
@ -618,7 +592,7 @@ subroutine env_nucl_r1_seq(n_grid2, res)
res = 1.d0
do jpoint = 1, n_points_extra_final_grid ! r2
do jpoint = 1, n_points_extra_final_grid ! r2
r(1) = final_grid_points_extra(1,jpoint)
r(2) = final_grid_points_extra(2,jpoint)
r(3) = final_grid_points_extra(3,jpoint)
@ -636,7 +610,7 @@ subroutine env_nucl_r1_seq(n_grid2, res)
res = 1.d0
do jpoint = 1, n_points_extra_final_grid ! r2
do jpoint = 1, n_points_extra_final_grid ! r2
r(1) = final_grid_points_extra(1,jpoint)
r(2) = final_grid_points_extra(2,jpoint)
r(3) = final_grid_points_extra(3,jpoint)
@ -666,7 +640,7 @@ end
subroutine get_grad1_u12_2e_r1_seq(ipoint, n_grid2, resx, resy, resz)
BEGIN_DOC
!
!
! grad_1 u_2e(r1,r2)
!
! we use grid for r1 and extra_grid for r2
@ -786,7 +760,7 @@ end
subroutine get_u12_2e_r1_seq(ipoint, n_grid2, res)
BEGIN_DOC
!
!
! u_2e(r1,r2)
!
! we use grid for r1 and extra_grid for r2
@ -893,23 +867,24 @@ subroutine jBH_elem_fct_grad(alpha, r1, r2, fct, grad1_fct)
+ (r1(2) - r2(2)) * (r1(2) - r2(2)) &
+ (r1(3) - r2(3)) * (r1(3) - r2(3)) )
tmp1 = 1.d0 / (1.d0 + alpha * dist)
fct = alpha * dist * tmp1
if(dist .lt. 1d-10) then
grad1_fct(1) = 0.d0
grad1_fct(2) = 0.d0
grad1_fct(3) = 0.d0
else
if(dist .ge. 1d-10) then
tmp1 = 1.d0 / (1.d0 + alpha * dist)
fct = alpha * dist * tmp1
tmp2 = alpha * tmp1 * tmp1 / dist
grad1_fct(1) = tmp2 * (r1(1) - r2(1))
grad1_fct(2) = tmp2 * (r1(2) - r2(2))
grad1_fct(3) = tmp2 * (r1(3) - r2(3))
else
grad1_fct(1) = 0.d0
grad1_fct(2) = 0.d0
grad1_fct(3) = 0.d0
fct = 0.d0
endif
return
end
end
! ---

6
plugins/local/non_h_ints_mu/numerical_integ.irp.f
View File

@ -179,7 +179,7 @@ double precision function num_v_ij_erf_rk_cst_mu_env(i, j, ipoint)
dx = r1(1) - r2(1)
dy = r1(2) - r2(2)
dz = r1(3) - r2(3)
r12 = dsqrt( dx * dx + dy * dy + dz * dz )
r12 = dsqrt(dx*dx + dy*dy + dz*dz)
if(r12 .lt. 1d-10) cycle
tmp1 = (derf(mu_erf * r12) - 1.d0) / r12
@ -228,7 +228,7 @@ subroutine num_x_v_ij_erf_rk_cst_mu_env(i, j, ipoint, integ)
dx = r1(1) - r2(1)
dy = r1(2) - r2(2)
dz = r1(3) - r2(3)
r12 = dsqrt( dx * dx + dy * dy + dz * dz )
r12 = dsqrt(dx*dx + dy*dy + dz*dz)
if(r12 .lt. 1d-10) cycle
tmp1 = (derf(mu_erf * r12) - 1.d0) / r12
@ -530,7 +530,7 @@ subroutine num_int2_u_grad1u_total_env2(i, j, ipoint, integ)
dx = r1(1) - r2(1)
dy = r1(2) - r2(2)
dz = r1(3) - r2(3)
r12 = dsqrt( dx * dx + dy * dy + dz * dz )
r12 = dsqrt(dx*dx + dy*dy + dz*dz)
if(r12 .lt. 1d-10) cycle
tmp0 = env_nucl(r2)

104
plugins/local/non_h_ints_mu/qmckl.irp.f
View File

@ -75,3 +75,107 @@ BEGIN_PROVIDER [ integer*8, qmckl_ctx_jastrow ]
endif
END_PROVIDER
BEGIN_PROVIDER [ double precision, aos_in_r_array_qmckl, (ao_num,n_points_final_grid)]
&BEGIN_PROVIDER [ double precision, aos_grad_in_r_array_qmckl, (ao_num,n_points_final_grid,3)]
&BEGIN_PROVIDER [ double precision, aos_lapl_in_r_array_qmckl, (ao_num, n_points_final_grid)]
implicit none
BEGIN_DOC
! AOS computed with qmckl
END_DOC
use qmckl
integer*8 :: qmckl_ctx
integer(qmckl_exit_code) :: rc
qmckl_ctx = qmckl_context_create()
rc = qmckl_trexio_read(qmckl_ctx, trexio_file, 1_8*len(trim(trexio_filename)))
if (rc /= QMCKL_SUCCESS) then
print *, irp_here, 'qmckl error in read_trexio'
rc = qmckl_check(qmckl_ctx, rc)
stop -1
endif
rc = qmckl_set_point(qmckl_ctx, 'N', n_points_final_grid*1_8, final_grid_points, n_points_final_grid*3_8)
if (rc /= QMCKL_SUCCESS) then
print *, irp_here, 'qmckl error in set_electron_point'
rc = qmckl_check(qmckl_ctx, rc)
stop -1
endif
double precision, allocatable :: vgl(:,:,:)
allocate( vgl(ao_num,5,n_points_final_grid))
rc = qmckl_get_ao_basis_ao_vgl_inplace(qmckl_ctx, vgl, n_points_final_grid*ao_num*5_8)
if (rc /= QMCKL_SUCCESS) then
print *, irp_here, 'qmckl error in get_ao_vgl'
rc = qmckl_check(qmckl_ctx, rc)
stop -1
endif
integer :: i,k
do k=1,n_points_final_grid
do i=1,ao_num
aos_in_r_array_qmckl(i,k) = vgl(i,1,k)
aos_grad_in_r_array_qmckl(i,k,1) = vgl(i,2,k)
aos_grad_in_r_array_qmckl(i,k,2) = vgl(i,3,k)
aos_grad_in_r_array_qmckl(i,k,3) = vgl(i,4,k)
aos_lapl_in_r_array_qmckl(i,k) = vgl(i,5,k)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, mos_in_r_array_qmckl, (mo_num,n_points_final_grid)]
&BEGIN_PROVIDER [ double precision, mos_grad_in_r_array_qmckl, (mo_num,n_points_final_grid,3)]
&BEGIN_PROVIDER [ double precision, mos_lapl_in_r_array_qmckl, (mo_num, n_points_final_grid)]
implicit none
BEGIN_DOC
! moS computed with qmckl
END_DOC
use qmckl
integer*8 :: qmckl_ctx
integer(qmckl_exit_code) :: rc
qmckl_ctx = qmckl_context_create()
rc = qmckl_trexio_read(qmckl_ctx, trexio_file, 1_8*len(trim(trexio_filename)))
if (rc /= QMCKL_SUCCESS) then
print *, irp_here, 'qmckl error in read_trexio'
rc = qmckl_check(qmckl_ctx, rc)
stop -1
endif
rc = qmckl_set_point(qmckl_ctx, 'N', n_points_final_grid*1_8, final_grid_points, n_points_final_grid*3_8)
if (rc /= QMCKL_SUCCESS) then
print *, irp_here, 'qmckl error in set_electron_point'
rc = qmckl_check(qmckl_ctx, rc)
stop -1
endif
double precision, allocatable :: vgl(:,:,:)
allocate( vgl(mo_num,5,n_points_final_grid))
rc = qmckl_get_mo_basis_mo_vgl(qmckl_ctx, vgl, n_points_final_grid*mo_num*5_8)
if (rc /= QMCKL_SUCCESS) then
print *, irp_here, 'qmckl error in get_mo_vgl'
rc = qmckl_check(qmckl_ctx, rc)
stop -1
endif
integer :: i,k
do k=1,n_points_final_grid
do i=1,mo_num
mos_in_r_array_qmckl(i,k) = vgl(i,1,k)
mos_grad_in_r_array_qmckl(i,k,1) = vgl(i,2,k)
mos_grad_in_r_array_qmckl(i,k,2) = vgl(i,3,k)
mos_grad_in_r_array_qmckl(i,k,3) = vgl(i,4,k)
mos_lapl_in_r_array_qmckl(i,k) = vgl(i,5,k)
enddo
enddo
END_PROVIDER

175
plugins/local/non_h_ints_mu/tc_integ.irp.f
View File

@ -44,14 +44,92 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
elseif(tc_integ_type .eq. "numeric") then
print *, ' Numerical integration over r1 and r2 will be performed'
! TODO combine 1shot & int2_grad1_u12_ao_num
PROVIDE int2_grad1_u12_ao_num
int2_grad1_u12_ao = int2_grad1_u12_ao_num
if(tc_save_mem) then
!PROVIDE int2_grad1_u12_ao_num_1shot
!int2_grad1_u12_ao = int2_grad1_u12_ao_num_1shot
integer :: n_blocks, n_rest, n_pass
integer :: i_blocks, i_rest, i_pass, ii
double precision :: mem, n_double
double precision, allocatable :: tmp(:,:,:), xx(:)
double precision, allocatable :: tmp_grad1_u12(:,:,:)
PROVIDE final_weight_at_r_vector_extra aos_in_r_array_extra
allocate(tmp(n_points_extra_final_grid,ao_num,ao_num), xx(n_points_extra_final_grid))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (j, i, jpoint) &
!$OMP SHARED (tmp, ao_num, n_points_extra_final_grid, final_weight_at_r_vector_extra, aos_in_r_array_extra_transp)
!$OMP DO COLLAPSE(2)
do j = 1, ao_num
do i = 1, ao_num
do jpoint = 1, n_points_extra_final_grid
tmp(jpoint,i,j) = final_weight_at_r_vector_extra(jpoint) * aos_in_r_array_extra_transp(jpoint,i) * aos_in_r_array_extra_transp(jpoint,j)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call total_memory(mem)
mem = max(1.d0, qp_max_mem - mem)
n_double = mem * 1.d8
n_blocks = int(min(n_double / (n_points_extra_final_grid * 4.d0), 1.d0*n_points_final_grid))
n_rest = int(mod(n_points_final_grid, n_blocks))
n_pass = int((n_points_final_grid - n_rest) / n_blocks)
call write_int(6, n_pass, 'Number of passes')
call write_int(6, n_blocks, 'Size of the blocks')
call write_int(6, n_rest, 'Size of the last block')
allocate(tmp_grad1_u12(n_points_extra_final_grid,n_blocks,3))
do i_pass = 1, n_pass
ii = (i_pass-1)*n_blocks + 1
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i_blocks, ipoint) &
!$OMP SHARED (n_blocks, n_points_extra_final_grid, ii, final_grid_points, xx, tmp_grad1_u12)
!$OMP DO
do i_blocks = 1, n_blocks
ipoint = ii - 1 + i_blocks ! r1
call get_grad1_u12_withsq_r1_seq(ipoint, n_points_extra_final_grid, tmp_grad1_u12(1,i_blocks,1), tmp_grad1_u12(1,i_blocks,2), tmp_grad1_u12(1,i_blocks,3), xx(1))
enddo
!$OMP END DO
!$OMP END PARALLEL
do m = 1, 3
call dgemm( "T", "N", ao_num*ao_num, n_blocks, n_points_extra_final_grid, 1.d0 &
, tmp(1,1,1), n_points_extra_final_grid, tmp_grad1_u12(1,1,m), n_points_extra_final_grid &
, 0.d0, int2_grad1_u12_ao(1,1,ii,m), ao_num*ao_num)
enddo
enddo
deallocate(tmp_grad1_u12)
if(n_rest .gt. 0) then
allocate(tmp_grad1_u12(n_points_extra_final_grid,n_rest,3))
ii = n_pass*n_blocks + 1
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i_rest, ipoint) &
!$OMP SHARED (n_rest, n_points_extra_final_grid, ii, final_grid_points, xx, tmp_grad1_u12)
!$OMP DO
do i_rest = 1, n_rest
ipoint = ii - 1 + i_rest ! r1
call get_grad1_u12_withsq_r1_seq(ipoint, n_points_extra_final_grid, tmp_grad1_u12(1,i_rest,1), tmp_grad1_u12(1,i_rest,2), tmp_grad1_u12(1,i_rest,3), xx(1))
enddo
!$OMP END DO
!$OMP END PARALLEL
do m = 1, 3
call dgemm( "T", "N", ao_num*ao_num, n_rest, n_points_extra_final_grid, 1.d0 &
, tmp(1,1,1), n_points_extra_final_grid, tmp_grad1_u12(1,1,m), n_points_extra_final_grid &
, 0.d0, int2_grad1_u12_ao(1,1,ii,m), ao_num*ao_num)
enddo
deallocate(tmp_grad1_u12)
endif
deallocate(tmp,xx)
else
! TODO combine 1shot & int2_grad1_u12_ao_num
PROVIDE int2_grad1_u12_ao_num
int2_grad1_u12_ao = int2_grad1_u12_ao_num
!PROVIDE int2_grad1_u12_ao_num_1shot
!int2_grad1_u12_ao = int2_grad1_u12_ao_num_1shot
endif
elseif(tc_integ_type .eq. "semi-analytic") then
@ -177,13 +255,88 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
print *, ' Numerical integration over r1 and r2 will be performed'
! TODO combine 1shot & int2_grad1_u12_square_ao_num
if(tc_save_mem) then
PROVIDE int2_grad1_u12_square_ao_num
int2_grad1_u12_square_ao = int2_grad1_u12_square_ao_num
integer :: n_blocks, n_rest, n_pass
integer :: i_blocks, i_rest, i_pass, ii
double precision :: mem, n_double
double precision, allocatable :: tmp(:,:,:), xx(:,:,:)
double precision, allocatable :: tmp_grad1_u12_squared(:,:)
!PROVIDE int2_grad1_u12_square_ao_num_1shot
!int2_grad1_u12_square_ao = int2_grad1_u12_square_ao_num_1shot
PROVIDE final_weight_at_r_vector_extra aos_in_r_array_extra
allocate(tmp(n_points_extra_final_grid,ao_num,ao_num))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (j, i, jpoint) &
!$OMP SHARED (tmp, ao_num, n_points_extra_final_grid, final_weight_at_r_vector_extra, aos_in_r_array_extra_transp)
!$OMP DO COLLAPSE(2)
do j = 1, ao_num
do i = 1, ao_num
do jpoint = 1, n_points_extra_final_grid
tmp(jpoint,i,j) = final_weight_at_r_vector_extra(jpoint) * aos_in_r_array_extra_transp(jpoint,i) * aos_in_r_array_extra_transp(jpoint,j)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call total_memory(mem)
mem = max(1.d0, qp_max_mem - mem)
n_double = mem * 1.d8
n_blocks = int(min(n_double / (n_points_extra_final_grid * 4.d0), 1.d0*n_points_final_grid))
n_rest = int(mod(n_points_final_grid, n_blocks))
n_pass = int((n_points_final_grid - n_rest) / n_blocks)
call write_int(6, n_pass, 'Number of passes')
call write_int(6, n_blocks, 'Size of the blocks')
call write_int(6, n_rest, 'Size of the last block')
allocate(tmp_grad1_u12_squared(n_points_extra_final_grid,n_blocks), xx(n_points_extra_final_grid,n_blocks,3))
do i_pass = 1, n_pass
ii = (i_pass-1)*n_blocks + 1
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i_blocks, ipoint) &
!$OMP SHARED (n_blocks, n_points_extra_final_grid, ii, xx, final_grid_points, tmp_grad1_u12_squared)
!$OMP DO
do i_blocks = 1, n_blocks
ipoint = ii - 1 + i_blocks ! r1
call get_grad1_u12_withsq_r1_seq(ipoint, n_points_extra_final_grid, xx(1,i_blocks,1), xx(1,i_blocks,2), xx(1,i_blocks,3), tmp_grad1_u12_squared(1,i_blocks))
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm( "T", "N", ao_num*ao_num, n_blocks, n_points_extra_final_grid, -0.5d0 &
, tmp(1,1,1), n_points_extra_final_grid, tmp_grad1_u12_squared(1,1), n_points_extra_final_grid &
, 0.d0, int2_grad1_u12_square_ao(1,1,ii), ao_num*ao_num)
enddo
deallocate(tmp_grad1_u12_squared, xx)
if(n_rest .gt. 0) then
ii = n_pass*n_blocks + 1
allocate(tmp_grad1_u12_squared(n_points_extra_final_grid,n_rest), xx(n_points_extra_final_grid,n_rest,3))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i_rest, ipoint) &
!$OMP SHARED (n_rest, n_points_extra_final_grid, ii, xx, final_grid_points, tmp_grad1_u12_squared)
!$OMP DO
do i_rest = 1, n_rest
ipoint = ii - 1 + i_rest ! r1
call get_grad1_u12_withsq_r1_seq(ipoint, n_points_extra_final_grid, xx(1,i_rest,1), xx(1,i_rest,2), xx(1,i_rest,3), tmp_grad1_u12_squared(1,i_rest))
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm( "T", "N", ao_num*ao_num, n_rest, n_points_extra_final_grid, -0.5d0 &
, tmp(1,1,1), n_points_extra_final_grid, tmp_grad1_u12_squared(1,1), n_points_extra_final_grid &
, 0.d0, int2_grad1_u12_square_ao(1,1,ii), ao_num*ao_num)
deallocate(tmp_grad1_u12_squared, xx)
endif
deallocate(tmp)
else
! TODO combine 1shot & int2_grad1_u12_square_ao_num
PROVIDE int2_grad1_u12_square_ao_num
int2_grad1_u12_square_ao = int2_grad1_u12_square_ao_num
!PROVIDE int2_grad1_u12_square_ao_num_1shot
!int2_grad1_u12_square_ao = int2_grad1_u12_square_ao_num_1shot
endif
elseif(tc_integ_type .eq. "semi-analytic") then

22
plugins/local/non_h_ints_mu/tc_integ_num.irp.f
View File

@ -63,12 +63,10 @@
do i_pass = 1, n_pass
ii = (i_pass-1)*n_blocks + 1
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i_blocks, ipoint) &
!$OMP SHARED (n_blocks, n_points_extra_final_grid, ii, &
!$OMP final_grid_points, tmp_grad1_u12, &
!$OMP tmp_grad1_u12_squared)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i_blocks, ipoint) &
!$OMP SHARED (n_blocks, n_points_extra_final_grid, ii, final_grid_points, tmp_grad1_u12, tmp_grad1_u12_squared)
!$OMP DO
do i_blocks = 1, n_blocks
ipoint = ii - 1 + i_blocks ! r1
@ -99,12 +97,10 @@
ii = n_pass*n_blocks + 1
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i_rest, ipoint) &
!$OMP SHARED (n_rest, n_points_extra_final_grid, ii, &
!$OMP final_grid_points, tmp_grad1_u12, &
!$OMP tmp_grad1_u12_squared)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i_rest, ipoint) &
!$OMP SHARED (n_rest, n_points_extra_final_grid, ii, final_grid_points, tmp_grad1_u12, tmp_grad1_u12_squared)
!$OMP DO
do i_rest = 1, n_rest
ipoint = ii - 1 + i_rest ! r1
@ -131,7 +127,7 @@
deallocate(tmp)
call wall_time(time1)
print*, ' wall time for int2_grad1_u12_ao_num & int2_grad1_u12_square_ao_num =', time1-time0
print*, ' wall time for int2_grad1_u12_ao_num & int2_grad1_u12_square_ao_num = (min)', (time1-time0) / 60.d0
call print_memory_usage()
END_PROVIDER

26
plugins/local/non_h_ints_mu/test_non_h_ints.irp.f
View File

@ -1125,6 +1125,7 @@ subroutine test_fit_coef_A1()
double precision :: accu, norm, diff
double precision, allocatable :: A1(:,:)
double precision, allocatable :: A2(:,:,:,:), tmp(:,:,:)
double precision, allocatable :: tmp1(:,:,:), tmp2(:,:,:)
! ---
@ -1165,16 +1166,17 @@ subroutine test_fit_coef_A1()
call wall_time(t1)
allocate(tmp(ao_num,ao_num,n_points_final_grid))
allocate(tmp1(ao_num,ao_num,n_points_final_grid), tmp2(ao_num,ao_num,n_points_final_grid))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, ipoint) &
!$OMP SHARED (n_points_final_grid, ao_num, final_weight_at_r_vector, aos_in_r_array_transp, tmp)
!$OMP SHARED (n_points_final_grid, ao_num, final_weight_at_r_vector, aos_in_r_array_transp, tmp1, tmp2)
!$OMP DO COLLAPSE(2)
do j = 1, ao_num
do i = 1, ao_num
do ipoint = 1, n_points_final_grid
tmp(i,j,ipoint) = dsqrt(final_weight_at_r_vector(ipoint)) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j)
tmp1(i,j,ipoint) = final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j)
tmp2(i,j,ipoint) = aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j)
enddo
enddo
enddo
@ -1184,9 +1186,9 @@ subroutine test_fit_coef_A1()
allocate(A2(ao_num,ao_num,ao_num,ao_num))
call dgemm( "N", "T", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
, tmp(1,1,1), ao_num*ao_num, tmp(1,1,1), ao_num*ao_num &
, tmp1(1,1,1), ao_num*ao_num, tmp2(1,1,1), ao_num*ao_num &
, 0.d0, A2(1,1,1,1), ao_num*ao_num)
deallocate(tmp)
deallocate(tmp1, tmp2)
call wall_time(t2)
print*, ' WALL TIME FOR A2 (min) =', (t2-t1)/60.d0
@ -1238,6 +1240,7 @@ subroutine test_fit_coef_inv()
double precision, allocatable :: A1(:,:), A1_inv(:,:), A1_tmp(:,:)
double precision, allocatable :: A2(:,:,:,:), tmp(:,:,:), A2_inv(:,:,:,:)
double precision, allocatable :: U(:,:), D(:), Vt(:,:), work(:), A2_tmp(:,:,:,:)
double precision, allocatable :: tmp1(:,:,:), tmp2(:,:,:)
cutoff_svd = 5d-8
@ -1286,16 +1289,17 @@ subroutine test_fit_coef_inv()
call wall_time(t1)
allocate(tmp(n_points_final_grid,ao_num,ao_num))
allocate(tmp1(n_points_final_grid,ao_num,ao_num), tmp2(n_points_final_grid,ao_num,ao_num))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, ipoint) &
!$OMP SHARED (n_points_final_grid, ao_num, final_weight_at_r_vector, aos_in_r_array_transp, tmp)
!$OMP SHARED (n_points_final_grid, ao_num, final_weight_at_r_vector, aos_in_r_array_transp, tmp1, tmp2)
!$OMP DO COLLAPSE(2)
do j = 1, ao_num
do i = 1, ao_num
do ipoint = 1, n_points_final_grid
tmp(ipoint,i,j) = dsqrt(final_weight_at_r_vector(ipoint)) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j)
tmp1(ipoint,i,j) = final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j)
tmp2(ipoint,i,j) = aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j)
enddo
enddo
enddo
@ -1304,11 +1308,11 @@ subroutine test_fit_coef_inv()
allocate(A2(ao_num,ao_num,ao_num,ao_num))
call dgemm( "T", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
, tmp(1,1,1), n_points_final_grid, tmp(1,1,1), n_points_final_grid &
call dgemm( "T", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
, tmp1(1,1,1), n_points_final_grid, tmp2(1,1,1), n_points_final_grid &
, 0.d0, A2(1,1,1,1), ao_num*ao_num)
deallocate(tmp)
deallocate(tmp1, tmp2)
call wall_time(t2)
print*, ' WALL TIME FOR A2 (min) =', (t2-t1)/60.d0

240
plugins/local/non_h_ints_mu/total_tc_int.irp.f
View File

@ -33,8 +33,10 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
double precision :: weight1, ao_k_r, ao_i_r
double precision :: der_envsq_x, der_envsq_y, der_envsq_z, lap_envsq
double precision :: time0, time1
double precision, allocatable :: b_mat(:,:,:,:), c_mat(:,:,:)
double precision, allocatable :: c_mat(:,:,:)
logical, external :: ao_two_e_integral_zero
double precision, external :: get_ao_two_e_integral
double precision, external :: ao_two_e_integral
PROVIDe tc_integ_type
PROVIDE env_type
@ -53,7 +55,9 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
print*, ' Reading ao_two_e_tc_tot from ', trim(ezfio_filename) // '/work/ao_two_e_tc_tot'
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/ao_two_e_tc_tot', action="read")
read(11) ao_two_e_tc_tot
do i = 1, ao_num
read(11) ao_two_e_tc_tot(:,:,:,i)
enddo
close(11)
else
@ -65,27 +69,59 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
PROVIDE int2_grad1_u12_square_ao
allocate(c_mat(n_points_final_grid,ao_num,ao_num))
if(tc_save_mem_loops) then
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, k, ipoint) &
!$OMP SHARED (aos_in_r_array_transp, c_mat, ao_num, n_points_final_grid, final_weight_at_r_vector)
!$OMP DO SCHEDULE (static)
do i = 1, ao_num
do k = 1, ao_num
do ipoint = 1, n_points_final_grid
c_mat(ipoint,k,i) = final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,k)
print*, ' LOOPS are used to evaluate Hermitian part of ao_two_e_tc_tot ...'
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, k, l, ipoint, ao_i_r, ao_k_r, weight1) &
!$OMP SHARED (ao_num, n_points_final_grid, ao_two_e_tc_tot, &
!$OMP aos_in_r_array_transp, final_weight_at_r_vector, int2_grad1_u12_square_ao)
!$OMP DO COLLAPSE(3)
do i = 1, ao_num
do k = 1, ao_num
do l = 1, ao_num
do j = 1, ao_num
ao_two_e_tc_tot(j,l,k,i) = 0.d0
do ipoint = 1, n_points_final_grid
weight1 = final_weight_at_r_vector(ipoint)
ao_i_r = aos_in_r_array_transp(ipoint,i)
ao_k_r = aos_in_r_array_transp(ipoint,k)
ao_two_e_tc_tot(j,l,k,i) = ao_two_e_tc_tot(j,l,k,i) + int2_grad1_u12_square_ao(j,l,ipoint) * weight1 * ao_i_r * ao_k_r
enddo
enddo
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
!$OMP END DO
!$OMP END PARALLEL
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
, int2_grad1_u12_square_ao(1,1,1), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid &
, 0.d0, ao_two_e_tc_tot, ao_num*ao_num)
else
print*, ' DGEMM are used to evaluate Hermitian part of ao_two_e_tc_tot ...'
allocate(c_mat(n_points_final_grid,ao_num,ao_num))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, k, ipoint) &
!$OMP SHARED (aos_in_r_array_transp, c_mat, ao_num, n_points_final_grid, final_weight_at_r_vector)
!$OMP DO SCHEDULE (static)
do i = 1, ao_num
do k = 1, ao_num
do ipoint = 1, n_points_final_grid
c_mat(ipoint,k,i) = final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,k)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
, int2_grad1_u12_square_ao(1,1,1), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid &
, 0.d0, ao_two_e_tc_tot, ao_num*ao_num)
deallocate(c_mat)
endif
FREE int2_grad1_u12_square_ao
if( (tc_integ_type .eq. "semi-analytic") .and. &
@ -96,6 +132,7 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
! an additional term is added here directly instead of
! being added in int2_grad1_u12_square_ao for performance
allocate(c_mat(n_points_final_grid,ao_num,ao_num))
PROVIDE int2_u2_env2
!$OMP PARALLEL &
@ -127,10 +164,13 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
, int2_u2_env2(1,1,1), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid &
, 1.d0, ao_two_e_tc_tot(1,1,1,1), ao_num*ao_num)
deallocate(c_mat)
FREE int2_u2_env2
endif ! use_ipp
deallocate(c_mat)
call wall_time(time1)
print*, ' done with Hermitian part after (min) ', (time1 - time0) / 60.d0
call print_memory_usage()
! ---
@ -138,39 +178,71 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
PROVIDE int2_grad1_u12_ao
allocate(b_mat(n_points_final_grid,ao_num,ao_num,3))
if(tc_save_mem_loops) then
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, k, ipoint, weight1, ao_i_r, ao_k_r) &
!$OMP SHARED (aos_in_r_array_transp, aos_grad_in_r_array_transp_bis, b_mat, &
!$OMP ao_num, n_points_final_grid, final_weight_at_r_vector)
!$OMP DO SCHEDULE (static)
do i = 1, ao_num
do k = 1, ao_num
do ipoint = 1, n_points_final_grid
print*, ' LOOPS are used to evaluate non-Hermitian part of ao_two_e_tc_tot ...'
weight1 = 0.5d0 * final_weight_at_r_vector(ipoint)
ao_i_r = aos_in_r_array_transp(ipoint,i)
ao_k_r = aos_in_r_array_transp(ipoint,k)
b_mat(ipoint,k,i,1) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,1) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,1))
b_mat(ipoint,k,i,2) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,2) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,2))
b_mat(ipoint,k,i,3) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,3) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,3))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, k, l, ipoint, ao_i_r, ao_k_r, weight1) &
!$OMP SHARED (ao_num, n_points_final_grid, ao_two_e_tc_tot, &
!$OMP aos_in_r_array_transp, final_weight_at_r_vector, &
!$OMP int2_grad1_u12_ao, aos_grad_in_r_array_transp_bis)
!$OMP DO COLLAPSE(3)
do i = 1, ao_num
do k = 1, ao_num
do l = 1, ao_num
do j = 1, ao_num
do ipoint = 1, n_points_final_grid
weight1 = 0.5d0 * final_weight_at_r_vector(ipoint)
ao_i_r = aos_in_r_array_transp(ipoint,i)
ao_k_r = aos_in_r_array_transp(ipoint,k)
ao_two_e_tc_tot(j,l,k,i) = ao_two_e_tc_tot(j,l,k,i) &
- weight1 * int2_grad1_u12_ao(j,l,ipoint,1) * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,1) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,1)) &
- weight1 * int2_grad1_u12_ao(j,l,ipoint,2) * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,2) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,2)) &
- weight1 * int2_grad1_u12_ao(j,l,ipoint,3) * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,3) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,3))
enddo
enddo
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
!$OMP END DO
!$OMP END PARALLEL
do m = 1, 3
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, -1.d0 &
, int2_grad1_u12_ao(1,1,1,m), ao_num*ao_num, b_mat(1,1,1,m), n_points_final_grid &
, 1.d0, ao_two_e_tc_tot(1,1,1,1), ao_num*ao_num)
enddo
deallocate(b_mat)
else
FREE int2_grad1_u12_ao
print*, ' DGEMM are used to evaluate non-Hermitian part of ao_two_e_tc_tot ...'
allocate(c_mat(n_points_final_grid,ao_num,ao_num))
do m = 1, 3
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, k, ipoint, weight1, ao_i_r, ao_k_r) &
!$OMP SHARED (aos_in_r_array_transp, aos_grad_in_r_array_transp_bis, c_mat, &
!$OMP ao_num, n_points_final_grid, final_weight_at_r_vector, m)
!$OMP DO SCHEDULE (static)
do i = 1, ao_num
do k = 1, ao_num
do ipoint = 1, n_points_final_grid
weight1 = 0.5d0 * final_weight_at_r_vector(ipoint)
ao_i_r = aos_in_r_array_transp(ipoint,i)
ao_k_r = aos_in_r_array_transp(ipoint,k)
c_mat(ipoint,k,i) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,m) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,m))
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, -1.d0 &
, int2_grad1_u12_ao(1,1,1,m), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid &
, 1.d0, ao_two_e_tc_tot(1,1,1,1), ao_num*ao_num)
enddo
deallocate(c_mat)
end if
if(tc_integ_type .eq. "semi-analytic") then
FREE int2_grad1_u2e_ao
@ -178,30 +250,72 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
endif ! var_tc
call wall_time(time1)
print*, ' done with non-Hermitian part after (min) ', (time1 - time0) / 60.d0
call print_memory_usage()
! ---
call sum_A_At(ao_two_e_tc_tot(1,1,1,1), ao_num*ao_num)
PROVIDE ao_integrals_map
! ---
logical :: integ_zero
double precision :: integ_val
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(ao_num, ao_two_e_tc_tot, ao_integrals_map) &
!$OMP PRIVATE(i, j, k, l)
!$OMP DO
do j = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do k = 1, ao_num
! < 1:i, 2:j | 1:k, 2:l >
ao_two_e_tc_tot(k,i,l,j) = ao_two_e_tc_tot(k,i,l,j) + get_ao_two_e_integral(i, j, k, l, ao_integrals_map)
print*, ' adding ERI to ao_two_e_tc_tot ...'
if(tc_save_mem) then
print*, ' ao_integrals_map will not be used'
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i, j, k, l, integ_zero, integ_val) &
!$OMP SHARED(ao_num, ao_two_e_tc_tot)
!$OMP DO COLLAPSE(3)
do j = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do k = 1, ao_num
integ_zero = ao_two_e_integral_zero(i,j,k,l)
if(.not. integ_zero) then
! i,k : r1 j,l : r2
integ_val = ao_two_e_integral(i,k,j,l)
ao_two_e_tc_tot(k,i,l,j) = ao_two_e_tc_tot(k,i,l,j) + integ_val
endif
enddo
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
!$OMP END DO
!$OMP END PARALLEL
else
! print*, ' ao_integrals_map will be used'
! PROVIDE ao_integrals_map
print*,'Cholesky vectors will be used '
double precision :: get_ao_integ_chol,eri
eri = get_ao_integ_chol(1,1,1,1) ! FOR OPENMP
!$OMP PARALLEL DEFAULT(NONE) &
!!! !$OMP SHARED(ao_num, ao_two_e_tc_tot, ao_integrals_map) &
!$OMP SHARED(ao_num, ao_two_e_tc_tot) &
!$OMP PRIVATE(i, j, k, l,eri)
!$OMP DO COLLAPSE(3)
do j = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do k = 1, ao_num
! < 1:i, 2:j | 1:k, 2:l >
! eri = get_ao_two_e_integral(i, j, k, l, ao_integrals_map)
eri = get_ao_integ_chol(i,k,j,l)
ao_two_e_tc_tot(k,i,l,j) = ao_two_e_tc_tot(k,i,l,j) + eri
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
! FREE ao_integrals_map
endif
if(tc_integ_type .eq. "numeric") then
if((tc_integ_type .eq. "numeric") .and. (.not. tc_save_mem)) then
FREE int2_grad1_u12_ao_num int2_grad1_u12_square_ao_num
endif
@ -211,7 +325,9 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
print*, ' Saving ao_two_e_tc_tot in ', trim(ezfio_filename) // '/work/ao_two_e_tc_tot'
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/ao_two_e_tc_tot', action="write")
call ezfio_set_work_empty(.False.)
write(11) ao_two_e_tc_tot
do i = 1, ao_num
write(11) ao_two_e_tc_tot(:,:,:,i)
enddo
close(11)
call ezfio_set_tc_keywords_io_tc_integ('Read')
endif

1071
plugins/local/non_hermit_dav/biorthog.irp.f
View File

File diff suppressed because it is too large Load Diff

119
plugins/local/non_hermit_dav/lapack_diag_non_hermit.irp.f
View File

@ -273,60 +273,6 @@ end
! ---
subroutine lapack_diag_non_sym_right(n, A, WR, WI, VR)
implicit none
integer, intent(in) :: n
double precision, intent(in) :: A(n,n)
double precision, intent(out) :: WR(n), WI(n), VR(n,n)
integer :: i, lda, ldvl, ldvr, LWORK, INFO
double precision, allocatable :: Atmp(:,:), WORK(:), VL(:,:)
lda = n
ldvl = 1
ldvr = n
allocate( Atmp(n,n), VL(1,1) )
Atmp(1:n,1:n) = A(1:n,1:n)
allocate(WORK(1))
LWORK = -1
call dgeev('N', 'V', n, Atmp, lda, WR, WI, VL, ldvl, VR, ldvr, WORK, LWORK, INFO)
if(INFO.gt.0)then
print*,'dgeev failed !!',INFO
stop
endif
LWORK = max(int(WORK(1)), 1) ! this is the optimal size of WORK
deallocate(WORK)
allocate(WORK(LWORK))
! Actual diagonalization
call dgeev('N', 'V', n, Atmp, lda, WR, WI, VL, ldvl, VR, ldvr, WORK, LWORK, INFO)
if(INFO.ne.0) then
print*,'dgeev failed !!', INFO
stop
endif
deallocate(Atmp, WORK, VL)
! print *, ' JOBL = F'
! print *, ' eigenvalues'
! do i = 1, n
! write(*, '(1000(F16.10,X))') WR(i), WI(i)
! enddo
! print *, ' right eigenvect'
! do i = 1, n
! write(*, '(1000(F16.10,X))') VR(:,i)
! enddo
end
! ---
subroutine non_hrmt_real_diag(n, A, leigvec, reigvec, n_real_eigv, eigval)
BEGIN_DOC
@ -1780,70 +1726,6 @@ end
! ---
subroutine check_weighted_biorthog(n, m, W, Vl, Vr, thr_d, thr_nd, accu_d, accu_nd, S, stop_ifnot)
implicit none
integer, intent(in) :: n, m
double precision, intent(in) :: Vl(n,m), Vr(n,m), W(n,n)
double precision, intent(in) :: thr_d, thr_nd
logical, intent(in) :: stop_ifnot
double precision, intent(out) :: accu_d, accu_nd, S(m,m)
integer :: i, j
double precision, allocatable :: SS(:,:), tmp(:,:)
print *, ' check weighted bi-orthogonality'
! ---
allocate(tmp(m,n))
call dgemm( 'T', 'N', m, n, n, 1.d0 &
, Vl, size(Vl, 1), W, size(W, 1) &
, 0.d0, tmp, size(tmp, 1) )
call dgemm( 'N', 'N', m, m, n, 1.d0 &
, tmp, size(tmp, 1), Vr, size(Vr, 1) &
, 0.d0, S, size(S, 1) )
deallocate(tmp)
!print *, ' overlap matrix:'
!do i = 1, m
! write(*,'(1000(F16.10,X))') S(i,:)
!enddo
accu_d = 0.d0
accu_nd = 0.d0
do i = 1, m
do j = 1, m
if(i==j) then
accu_d = accu_d + dabs(S(i,i))
else
accu_nd = accu_nd + S(j,i) * S(j,i)
endif
enddo
enddo
accu_nd = dsqrt(accu_nd)
print *, ' accu_nd = ', accu_nd
print *, ' accu_d = ', dabs(accu_d-dble(m))/dble(m)
! ---
if( stop_ifnot .and. ((accu_nd .gt. thr_nd) .or. dabs(accu_d-dble(m))/dble(m) .gt. thr_d) ) then
print *, ' non bi-orthogonal vectors !'
print *, ' accu_nd = ', accu_nd
print *, ' accu_d = ', dabs(accu_d-dble(m))/dble(m)
!print *, ' overlap matrix:'
!do i = 1, m
! write(*,'(1000(F16.10,X))') S(i,:)
!enddo
stop
endif
end
! ---
subroutine check_biorthog(n, m, Vl, Vr, accu_d, accu_nd, S, thr_d, thr_nd, stop_ifnot)
implicit none
@ -2144,6 +2026,7 @@ subroutine impose_biorthog_degen_eigvec(n, deg_num, e0, L0, R0)
enddo
!print*,' accu_nd after = ', accu_nd
if(accu_nd .gt. 1d-12) then
print*, ' accu_nd =', accu_nd
print*, ' your strategy for degenerates orbitals failed !'
print*, m, 'deg on', i
stop

670
plugins/local/non_hermit_dav/new_routines.irp.f
View File

@ -1,670 +0,0 @@
subroutine non_hrmt_diag_split_degen_bi_orthog(n, A, leigvec, reigvec, n_real_eigv, eigval)
BEGIN_DOC
!
! routine which returns the sorted REAL EIGENVALUES ONLY and corresponding LEFT/RIGHT eigenvetors
!
! of a non hermitian matrix A(n,n)
!
! n_real_eigv is the number of real eigenvalues, which might be smaller than the dimension "n"
!
END_DOC
implicit none
integer, intent(in) :: n
double precision, intent(in) :: A(n,n)
integer, intent(out) :: n_real_eigv
double precision, intent(out) :: reigvec(n,n), leigvec(n,n), eigval(n)
double precision, allocatable :: reigvec_tmp(:,:), leigvec_tmp(:,:)
integer :: i, j, n_degen,k , iteration
double precision :: shift_current
double precision :: r,thr,accu_d, accu_nd
integer, allocatable :: iorder_origin(:),iorder(:)
double precision, allocatable :: WR(:), WI(:), Vl(:,:), VR(:,:),S(:,:)
double precision, allocatable :: Aw(:,:),diag_elem(:),A_save(:,:)
double precision, allocatable :: im_part(:),re_part(:)
double precision :: accu,thr_cut, thr_norm=1d0
thr_cut = 1.d-15
print*,'Computing the left/right eigenvectors ...'
print*,'Using the degeneracy splitting algorithm'
! initialization
shift_current = 1.d-15
iteration = 0
print*,'***** iteration = ',iteration
! pre-processing the matrix :: sorting by diagonal elements
allocate(reigvec_tmp(n,n), leigvec_tmp(n,n))
allocate(diag_elem(n),iorder_origin(n),A_save(n,n))
! print*,'Aw'
do i = 1, n
iorder_origin(i) = i
diag_elem(i) = A(i,i)
! write(*,'(100(F16.10,X))')A(:,i)
enddo
call dsort(diag_elem, iorder_origin, n)
do i = 1, n
do j = 1, n
A_save(j,i) = A(iorder_origin(j),iorder_origin(i))
enddo
enddo
allocate(WR(n), WI(n), VL(n,n), VR(n,n), Aw(n,n))
allocate(im_part(n),iorder(n))
allocate( S(n,n) )
Aw = A_save
call cancel_small_elmts(aw,n,thr_cut)
call lapack_diag_non_sym(n,Aw,WR,WI,VL,VR)
do i = 1, n
im_part(i) = -dabs(WI(i))
iorder(i) = i
enddo
call dsort(im_part, iorder, n)
n_real_eigv = 0
do i = 1, n
if(dabs(WI(i)).lt.1.d-20)then
n_real_eigv += 1
else
! print*,'Found an imaginary component to eigenvalue'
! print*,'Re(i) + Im(i)',WR(i),WI(i)
endif
enddo
if(n_real_eigv.ne.n)then
shift_current = max(10.d0 * dabs(im_part(1)),shift_current*10.d0)
print*,'Largest imaginary part found in eigenvalues = ',im_part(1)
print*,'Splitting the degeneracies by ',shift_current
else
print*,'All eigenvalues are real !'
endif
do while(n_real_eigv.ne.n)
iteration += 1
print*,'***** iteration = ',iteration
if(shift_current.gt.1.d-3)then
print*,'shift_current > 1.d-3 !!'
print*,'Your matrix intrinsically contains complex eigenvalues'
stop
endif
Aw = A_save
call cancel_small_elmts(Aw,n,thr_cut)
call split_matrix_degen(Aw,n,shift_current)
call lapack_diag_non_sym(n,Aw,WR,WI,VL,VR)
n_real_eigv = 0
do i = 1, n
if(dabs(WI(i)).lt.1.d-20)then
n_real_eigv+= 1
else
! print*,'Found an imaginary component to eigenvalue'
! print*,'Re(i) + Im(i)',WR(i),WI(i)
endif
enddo
if(n_real_eigv.ne.n)then
do i = 1, n
im_part(i) = -dabs(WI(i))
iorder(i) = i
enddo
call dsort(im_part, iorder, n)
shift_current = max(10.d0 * dabs(im_part(1)),shift_current*10.d0)
print*,'Largest imaginary part found in eigenvalues = ',im_part(1)
print*,'Splitting the degeneracies by ',shift_current
else
print*,'All eigenvalues are real !'
endif
enddo
!!!!!!!!!!!!!!!! SORTING THE EIGENVALUES
do i = 1, n
eigval(i) = WR(i)
iorder(i) = i
enddo
call dsort(eigval,iorder,n)
do i = 1, n
! print*,'eigval(i) = ',eigval(i)
reigvec_tmp(:,i) = VR(:,iorder(i))
leigvec_tmp(:,i) = Vl(:,iorder(i))
enddo
!!! ONCE ALL EIGENVALUES ARE REAL ::: CHECK BI-ORTHONORMALITY
! check bi-orthogonality
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
print *, ' accu_nd bi-orthog = ', accu_nd
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print *, ' '
print *, ' bi-orthogonality: not imposed yet'
print *, ' '
print *, ' '
print *, ' orthog between degen eigenvect'
print *, ' '
double precision, allocatable :: S_nh_inv_half(:,:)
allocate(S_nh_inv_half(n,n))
logical :: complex_root
deallocate(S_nh_inv_half)
call impose_orthog_degen_eigvec(n, eigval, reigvec_tmp)
call impose_orthog_degen_eigvec(n, eigval, leigvec_tmp)
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print*,'New vectors not bi-orthonormals at ',accu_nd
call impose_biorthog_qr(n, n, leigvec_tmp, reigvec_tmp, S)
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print*,'New vectors not bi-orthonormals at ',accu_nd
print*,'Must be a deep problem ...'
stop
endif
endif
endif
!! EIGENVECTORS SORTED AND BI-ORTHONORMAL
do i = 1, n
do j = 1, n
VR(iorder_origin(j),i) = reigvec_tmp(j,i)
VL(iorder_origin(j),i) = leigvec_tmp(j,i)
enddo
enddo
!! RECOMPUTING THE EIGENVALUES
eigval = 0.d0
do i = 1, n
iorder(i) = i
accu = 0.d0
do j = 1, n
accu += VL(j,i) * VR(j,i)
do k = 1, n
eigval(i) += VL(j,i) * A(j,k) * VR(k,i)
enddo
enddo
eigval(i) *= 1.d0/accu
! print*,'eigval(i) = ',eigval(i)
enddo
!! RESORT JUST TO BE SURE
call dsort(eigval, iorder, n)
do i = 1, n
do j = 1, n
reigvec(j,i) = VR(j,iorder(i))
leigvec(j,i) = VL(j,iorder(i))
enddo
enddo
print*,'Checking for final reigvec/leigvec'
shift_current = max(1.d-10,shift_current)
print*,'Thr for eigenvectors = ',shift_current
call check_EIGVEC(n, n, A, eigval, leigvec, reigvec, shift_current, thr_norm, .false.)
call check_biorthog(n, n, leigvec, reigvec, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
print *, ' accu_nd bi-orthog = ', accu_nd
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print*,'Something went wrong in non_hrmt_diag_split_degen_bi_orthog'
print*,'Eigenvectors are not bi orthonormal ..'
print*,'accu_nd = ',accu_nd
stop
endif
end
subroutine non_hrmt_diag_split_degen_s_inv_half(n, A, leigvec, reigvec, n_real_eigv, eigval)
BEGIN_DOC
!
! routine which returns the sorted REAL EIGENVALUES ONLY and corresponding LEFT/RIGHT eigenvetors
!
! of a non hermitian matrix A(n,n)
!
! n_real_eigv is the number of real eigenvalues, which might be smaller than the dimension "n"
!
END_DOC
implicit none
integer, intent(in) :: n
double precision, intent(in) :: A(n,n)
integer, intent(out) :: n_real_eigv
double precision, intent(out) :: reigvec(n,n), leigvec(n,n), eigval(n)
double precision, allocatable :: reigvec_tmp(:,:), leigvec_tmp(:,:)
integer :: i, j, n_degen,k , iteration
double precision :: shift_current
double precision :: r,thr,accu_d, accu_nd
integer, allocatable :: iorder_origin(:),iorder(:)
double precision, allocatable :: WR(:), WI(:), Vl(:,:), VR(:,:),S(:,:)
double precision, allocatable :: Aw(:,:),diag_elem(:),A_save(:,:)
double precision, allocatable :: im_part(:),re_part(:)
double precision :: accu,thr_cut, thr_norm=1.d0
double precision, allocatable :: S_nh_inv_half(:,:)
logical :: complex_root
thr_cut = 1.d-15
print*,'Computing the left/right eigenvectors ...'
print*,'Using the degeneracy splitting algorithm'
! initialization
shift_current = 1.d-15
iteration = 0
print*,'***** iteration = ',iteration
! pre-processing the matrix :: sorting by diagonal elements
allocate(reigvec_tmp(n,n), leigvec_tmp(n,n))
allocate(diag_elem(n),iorder_origin(n),A_save(n,n))
! print*,'Aw'
do i = 1, n
iorder_origin(i) = i
diag_elem(i) = A(i,i)
! write(*,'(100(F16.10,X))')A(:,i)
enddo
call dsort(diag_elem, iorder_origin, n)
do i = 1, n
do j = 1, n
A_save(j,i) = A(iorder_origin(j),iorder_origin(i))
enddo
enddo
allocate(WR(n), WI(n), VL(n,n), VR(n,n), Aw(n,n))
allocate(im_part(n),iorder(n))
allocate( S(n,n) )
allocate(S_nh_inv_half(n,n))
Aw = A_save
call cancel_small_elmts(aw,n,thr_cut)
call lapack_diag_non_sym(n,Aw,WR,WI,VL,VR)
do i = 1, n
im_part(i) = -dabs(WI(i))
iorder(i) = i
enddo
call dsort(im_part, iorder, n)
n_real_eigv = 0
do i = 1, n
if(dabs(WI(i)).lt.1.d-20)then
n_real_eigv += 1
else
! print*,'Found an imaginary component to eigenvalue'
! print*,'Re(i) + Im(i)',WR(i),WI(i)
endif
enddo
if(n_real_eigv.ne.n)then
shift_current = max(10.d0 * dabs(im_part(1)),shift_current*10.d0)
print*,'Largest imaginary part found in eigenvalues = ',im_part(1)
print*,'Splitting the degeneracies by ',shift_current
else
print*,'All eigenvalues are real !'
endif
do while(n_real_eigv.ne.n)
iteration += 1
print*,'***** iteration = ',iteration
if(shift_current.gt.1.d-3)then
print*,'shift_current > 1.d-3 !!'
print*,'Your matrix intrinsically contains complex eigenvalues'
stop
endif
Aw = A_save
! thr_cut = shift_current
call cancel_small_elmts(Aw,n,thr_cut)
call split_matrix_degen(Aw,n,shift_current)
call lapack_diag_non_sym(n,Aw,WR,WI,VL,VR)
n_real_eigv = 0
do i = 1, n
if(dabs(WI(i)).lt.1.d-20)then
n_real_eigv+= 1
else
! print*,'Found an imaginary component to eigenvalue'
! print*,'Re(i) + Im(i)',WR(i),WI(i)
endif
enddo
if(n_real_eigv.ne.n)then
do i = 1, n
im_part(i) = -dabs(WI(i))
iorder(i) = i
enddo
call dsort(im_part, iorder, n)
shift_current = max(10.d0 * dabs(im_part(1)),shift_current*10.d0)
print*,'Largest imaginary part found in eigenvalues = ',im_part(1)
print*,'Splitting the degeneracies by ',shift_current
else
print*,'All eigenvalues are real !'
endif
enddo
!!!!!!!!!!!!!!!! SORTING THE EIGENVALUES
do i = 1, n
eigval(i) = WR(i)
iorder(i) = i
enddo
call dsort(eigval,iorder,n)
do i = 1, n
! print*,'eigval(i) = ',eigval(i)
reigvec_tmp(:,i) = VR(:,iorder(i))
leigvec_tmp(:,i) = Vl(:,iorder(i))
enddo
!!! ONCE ALL EIGENVALUES ARE REAL ::: CHECK BI-ORTHONORMALITY
! check bi-orthogonality
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
print *, ' accu_nd bi-orthog = ', accu_nd
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print *, ' '
print *, ' bi-orthogonality: not imposed yet'
if(complex_root) then
print *, ' '
print *, ' '
print *, ' orthog between degen eigenvect'
print *, ' '
! bi-orthonormalization using orthogonalization of left, right and then QR between left and right
call impose_orthog_degen_eigvec(n, eigval, reigvec_tmp) ! orthogonalization of reigvec
call impose_orthog_degen_eigvec(n, eigval, leigvec_tmp) ! orthogonalization of leigvec
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print*,'New vectors not bi-orthonormals at ', accu_nd
call get_inv_half_nonsymmat_diago(S, n, S_nh_inv_half, complex_root)
if(complex_root)then
call impose_biorthog_qr(n, n, leigvec_tmp, reigvec_tmp, S) ! bi-orthonormalization using QR
else
print*,'S^{-1/2} exists !!'
call bi_ortho_s_inv_half(n,leigvec_tmp,reigvec_tmp,S_nh_inv_half) ! use of S^{-1/2} bi-orthonormalization
endif
endif
else ! the matrix S^{-1/2} exists
print*,'S^{-1/2} exists !!'
call bi_ortho_s_inv_half(n,leigvec_tmp,reigvec_tmp,S_nh_inv_half) ! use of S^{-1/2} bi-orthonormalization
endif
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print*,'New vectors not bi-orthonormals at ',accu_nd
print*,'Must be a deep problem ...'
stop
endif
endif
!! EIGENVECTORS SORTED AND BI-ORTHONORMAL
do i = 1, n
do j = 1, n
VR(iorder_origin(j),i) = reigvec_tmp(j,i)
VL(iorder_origin(j),i) = leigvec_tmp(j,i)
enddo
enddo
!! RECOMPUTING THE EIGENVALUES
eigval = 0.d0
do i = 1, n
iorder(i) = i
accu = 0.d0
do j = 1, n
accu += VL(j,i) * VR(j,i)
do k = 1, n
eigval(i) += VL(j,i) * A(j,k) * VR(k,i)
enddo
enddo
eigval(i) *= 1.d0/accu
! print*,'eigval(i) = ',eigval(i)
enddo
!! RESORT JUST TO BE SURE
call dsort(eigval, iorder, n)
do i = 1, n
do j = 1, n
reigvec(j,i) = VR(j,iorder(i))
leigvec(j,i) = VL(j,iorder(i))
enddo
enddo
print*,'Checking for final reigvec/leigvec'
shift_current = max(1.d-10,shift_current)
print*,'Thr for eigenvectors = ',shift_current
call check_EIGVEC(n, n, A, eigval, leigvec, reigvec, shift_current, thr_norm, .false.)
call check_biorthog(n, n, leigvec, reigvec, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
print *, ' accu_nd bi-orthog = ', accu_nd
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print*,'Something went wrong in non_hrmt_diag_split_degen_bi_orthog'
print*,'Eigenvectors are not bi orthonormal ..'
print*,'accu_nd = ',accu_nd
stop
endif
end
subroutine non_hrmt_fock_mat(n, A, leigvec, reigvec, n_real_eigv, eigval)
BEGIN_DOC
!
! routine returning the eigenvalues and left/right eigenvectors of the TC fock matrix
!
END_DOC
implicit none
integer, intent(in) :: n
double precision, intent(in) :: A(n,n)
integer, intent(out) :: n_real_eigv
double precision, intent(out) :: reigvec(n,n), leigvec(n,n), eigval(n)
double precision, allocatable :: reigvec_tmp(:,:), leigvec_tmp(:,:)
integer :: i, j, n_degen,k , iteration
double precision :: shift_current
double precision :: r,thr,accu_d, accu_nd
integer, allocatable :: iorder_origin(:),iorder(:)
double precision, allocatable :: WR(:), WI(:), Vl(:,:), VR(:,:),S(:,:)
double precision, allocatable :: Aw(:,:),diag_elem(:),A_save(:,:)
double precision, allocatable :: im_part(:),re_part(:)
double precision :: accu,thr_cut
double precision, allocatable :: S_nh_inv_half(:,:)
logical :: complex_root
double precision :: thr_norm=1d0
thr_cut = 1.d-15
print*,'Computing the left/right eigenvectors ...'
print*,'Using the degeneracy splitting algorithm'
! initialization
shift_current = 1.d-15
iteration = 0
print*,'***** iteration = ',iteration
! pre-processing the matrix :: sorting by diagonal elements
allocate(reigvec_tmp(n,n), leigvec_tmp(n,n))
allocate(diag_elem(n),iorder_origin(n),A_save(n,n))
! print*,'Aw'
do i = 1, n
iorder_origin(i) = i
diag_elem(i) = A(i,i)
! write(*,'(100(F16.10,X))')A(:,i)
enddo
call dsort(diag_elem, iorder_origin, n)
do i = 1, n
do j = 1, n
A_save(j,i) = A(iorder_origin(j),iorder_origin(i))
enddo
enddo
allocate(WR(n), WI(n), VL(n,n), VR(n,n), Aw(n,n))
allocate(im_part(n),iorder(n))
allocate( S(n,n) )
allocate(S_nh_inv_half(n,n))
Aw = A_save
call cancel_small_elmts(aw,n,thr_cut)
call lapack_diag_non_sym(n,Aw,WR,WI,VL,VR)
do i = 1, n
im_part(i) = -dabs(WI(i))
iorder(i) = i
enddo
call dsort(im_part, iorder, n)
n_real_eigv = 0
do i = 1, n
if(dabs(WI(i)).lt.1.d-20)then
n_real_eigv += 1
else
! print*,'Found an imaginary component to eigenvalue'
! print*,'Re(i) + Im(i)',WR(i),WI(i)
endif
enddo
if(n_real_eigv.ne.n)then
shift_current = max(10.d0 * dabs(im_part(1)),shift_current*10.d0)
print*,'Largest imaginary part found in eigenvalues = ',im_part(1)
print*,'Splitting the degeneracies by ',shift_current
else
print*,'All eigenvalues are real !'
endif
do while(n_real_eigv.ne.n)
iteration += 1
print*,'***** iteration = ',iteration
if(shift_current.gt.1.d-3)then
print*,'shift_current > 1.d-3 !!'
print*,'Your matrix intrinsically contains complex eigenvalues'
stop
endif
Aw = A_save
! thr_cut = shift_current
call cancel_small_elmts(Aw,n,thr_cut)
call split_matrix_degen(Aw,n,shift_current)
call lapack_diag_non_sym(n,Aw,WR,WI,VL,VR)
n_real_eigv = 0
do i = 1, n
if(dabs(WI(i)).lt.1.d-20)then
n_real_eigv+= 1
else
! print*,'Found an imaginary component to eigenvalue'
! print*,'Re(i) + Im(i)',WR(i),WI(i)
endif
enddo
if(n_real_eigv.ne.n)then
do i = 1, n
im_part(i) = -dabs(WI(i))
iorder(i) = i
enddo
call dsort(im_part, iorder, n)
shift_current = max(10.d0 * dabs(im_part(1)),shift_current*10.d0)
print*,'Largest imaginary part found in eigenvalues = ',im_part(1)
print*,'Splitting the degeneracies by ',shift_current
else
print*,'All eigenvalues are real !'
endif
enddo
!!!!!!!!!!!!!!!! SORTING THE EIGENVALUES
do i = 1, n
eigval(i) = WR(i)
iorder(i) = i
enddo
call dsort(eigval,iorder,n)
do i = 1, n
! print*,'eigval(i) = ',eigval(i)
reigvec_tmp(:,i) = VR(:,iorder(i))
leigvec_tmp(:,i) = Vl(:,iorder(i))
enddo
!!! ONCE ALL EIGENVALUES ARE REAL ::: CHECK BI-ORTHONORMALITY
! check bi-orthogonality
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
print *, ' accu_nd bi-orthog = ', accu_nd
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print *, ' '
print *, ' bi-orthogonality: not imposed yet'
print *, ' '
print *, ' '
print *, ' Using impose_unique_biorthog_degen_eigvec'
print *, ' '
! bi-orthonormalization using orthogonalization of left, right and then QR between left and right
call impose_unique_biorthog_degen_eigvec(n, eigval, mo_coef, leigvec_tmp, reigvec_tmp)
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
print*,'accu_nd = ',accu_nd
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print*,'New vectors not bi-orthonormals at ',accu_nd
call get_inv_half_nonsymmat_diago(S, n, S_nh_inv_half,complex_root)
if(complex_root)then
print*,'S^{-1/2} does not exits, using QR bi-orthogonalization'
call impose_biorthog_qr(n, n, leigvec_tmp, reigvec_tmp, S) ! bi-orthonormalization using QR
else
print*,'S^{-1/2} exists !!'
call bi_ortho_s_inv_half(n,leigvec_tmp,reigvec_tmp,S_nh_inv_half) ! use of S^{-1/2} bi-orthonormalization
endif
endif
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print*,'New vectors not bi-orthonormals at ',accu_nd
print*,'Must be a deep problem ...'
stop
endif
endif
!! EIGENVECTORS SORTED AND BI-ORTHONORMAL
do i = 1, n
do j = 1, n
VR(iorder_origin(j),i) = reigvec_tmp(j,i)
VL(iorder_origin(j),i) = leigvec_tmp(j,i)
enddo
enddo
!! RECOMPUTING THE EIGENVALUES
eigval = 0.d0
do i = 1, n
iorder(i) = i
accu = 0.d0
do j = 1, n
accu += VL(j,i) * VR(j,i)
do k = 1, n
eigval(i) += VL(j,i) * A(j,k) * VR(k,i)
enddo
enddo
eigval(i) *= 1.d0/accu
! print*,'eigval(i) = ',eigval(i)
enddo
!! RESORT JUST TO BE SURE
call dsort(eigval, iorder, n)
do i = 1, n
do j = 1, n
reigvec(j,i) = VR(j,iorder(i))
leigvec(j,i) = VL(j,iorder(i))
enddo
enddo
print*,'Checking for final reigvec/leigvec'
shift_current = max(1.d-10,shift_current)
print*,'Thr for eigenvectors = ',shift_current
call check_EIGVEC(n, n, A, eigval, leigvec, reigvec, shift_current, thr_norm, .false.)
call check_biorthog(n, n, leigvec, reigvec, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
print *, ' accu_nd bi-orthog = ', accu_nd
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print*,'Something went wrong in non_hrmt_diag_split_degen_bi_orthog'
print*,'Eigenvectors are not bi orthonormal ..'
print*,'accu_nd = ',accu_nd
stop
endif
end

1
plugins/local/normal_order_old/NEED Normal file
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@ -0,0 +1 @@
tc_scf

4
plugins/local/normal_order_old/README.rst Normal file
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@ -0,0 +1,4 @@
================
normal_order_old
================

0
plugins/local/tc_bi_ortho/normal_ordered.irp.f → plugins/local/normal_order_old/normal_ordered.irp.f
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0
plugins/local/tc_bi_ortho/normal_ordered_contractions.irp.f → plugins/local/normal_order_old/normal_ordered_contractions.irp.f
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0
plugins/local/tc_bi_ortho/normal_ordered_old.irp.f → plugins/local/normal_order_old/normal_ordered_old.irp.f
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0
plugins/local/tc_bi_ortho/normal_ordered_v0.irp.f → plugins/local/normal_order_old/normal_ordered_v0.irp.f
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1
plugins/local/old_delta_tc_qmc/NEED Normal file
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@ -0,0 +1 @@

4
plugins/local/old_delta_tc_qmc/README.rst Normal file
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@ -0,0 +1,4 @@
================
old_delta_tc_qmc
================

0
plugins/local/tc_bi_ortho/compute_deltamu_right.irp.f → plugins/local/old_delta_tc_qmc/compute_deltamu_right.irp.f
View File

8
plugins/local/tc_bi_ortho/dressing_vectors_lr.irp.f → plugins/local/old_delta_tc_qmc/dressing_vectors_lr.irp.f
View File

@ -27,7 +27,7 @@ subroutine get_delta_bitc_right(psidet, psicoef, ndet, Nint, delta)
i = 1
j = 1
call htilde_mu_mat_bi_ortho_slow(psidet(1,1,i), psidet(1,1,j), Nint, htc_mono, htc_twoe, htc_three, htc_tot)
call htilde_mu_mat_opt_bi_ortho(psidet(1,1,i), psidet(1,1,j), Nint, htc_mono, htc_twoe, htc_three, htc_tot)
call hmat_bi_ortho (psidet(1,1,i), psidet(1,1,j), Nint, h_mono, h_twoe, h_tot)
delta = 0.d0
@ -39,7 +39,7 @@ subroutine get_delta_bitc_right(psidet, psicoef, ndet, Nint, delta)
do j = 1, ndet
! < I |Htilde | J >
call htilde_mu_mat_bi_ortho_slow(psidet(1,1,i), psidet(1,1,j), Nint, htc_mono, htc_twoe, htc_three, htc_tot)
call htilde_mu_mat_opt_bi_ortho(psidet(1,1,i), psidet(1,1,j), Nint, htc_mono, htc_twoe, htc_three, htc_tot)
! < I |H | J >
call hmat_bi_ortho(psidet(1,1,i), psidet(1,1,j), Nint, h_mono, h_twoe, h_tot)
@ -78,7 +78,7 @@ subroutine get_htc_bitc_right(psidet, psicoef, ndet, Nint, delta)
i = 1
j = 1
call htilde_mu_mat_bi_ortho_slow(psidet(1,1,i), psidet(1,1,j), Nint, htc_mono, htc_twoe, htc_three, htc_tot)
call htilde_mu_mat_opt_bi_ortho(psidet(1,1,i), psidet(1,1,j), Nint, htc_mono, htc_twoe, htc_three, htc_tot)
delta = 0.d0
!$OMP PARALLEL DO DEFAULT(NONE) SCHEDULE(dynamic,8) &
@ -88,7 +88,7 @@ subroutine get_htc_bitc_right(psidet, psicoef, ndet, Nint, delta)
do j = 1, ndet
! < I |Htilde | J >
call htilde_mu_mat_bi_ortho_slow(psidet(1,1,i), psidet(1,1,j), Nint, htc_mono, htc_twoe, htc_three, htc_tot)
call htilde_mu_mat_opt_bi_ortho(psidet(1,1,i), psidet(1,1,j), Nint, htc_mono, htc_twoe, htc_three, htc_tot)
delta(i) = delta(i) + psicoef(j) * htc_tot
enddo

2
plugins/local/tc_keywords/tc_keywords.irp.f → plugins/local/old_delta_tc_qmc/old_delta_tc_qmc.irp.f
View File

@ -1,4 +1,4 @@
program tc_keywords
program old_delta_tc_qmc
implicit none
BEGIN_DOC
! TODO : Put the documentation of the program here

8
plugins/local/ortho_three_e_ints/mu_j_ints_usual_mos.irp.f
View File

@ -183,11 +183,3 @@ BEGIN_PROVIDER [ double precision, x_W_ij_erf_rk, ( n_points_final_grid,3,mo_num
END_PROVIDER
BEGIN_PROVIDER [ double precision, sqrt_weight_at_r, (n_points_final_grid)]
implicit none
integer :: ipoint
do ipoint = 1, n_points_final_grid
sqrt_weight_at_r(ipoint) = dsqrt(final_weight_at_r_vector(ipoint))
enddo
END_PROVIDER

8
plugins/local/slater_tc/NEED Normal file
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@ -0,0 +1,8 @@
determinants
normal_order_old
bi_ort_ints
bi_ortho_mos
tc_keywords
non_hermit_dav
dav_general_mat
tc_scf

193
plugins/local/tc_bi_ortho/h_mat_triple.irp.f → plugins/local/slater_tc/h_mat_triple.irp.f
View File

@ -1,196 +1,3 @@
subroutine get_excitation_general(key_i,key_j, Nint,degree_array,holes_array, particles_array,phase)
use bitmasks
BEGIN_DOC
! returns the array, for each spin, of holes/particles between key_i and key_j
!
! with the following convention: a^+_{particle} a_{hole}|key_i> = |key_j>
END_DOC
include 'utils/constants.include.F'
implicit none
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key_j(Nint,2),key_i(Nint,2)
integer, intent(out) :: holes_array(100,2),particles_array(100,2),degree_array(2)
double precision, intent(out) :: phase
integer :: ispin,k,i,pos
integer(bit_kind) :: key_hole, key_particle
integer(bit_kind) :: xorvec(N_int_max,2)
holes_array = -1
particles_array = -1
degree_array = 0
do i = 1, N_int
xorvec(i,1) = xor( key_i(i,1), key_j(i,1))
xorvec(i,2) = xor( key_i(i,2), key_j(i,2))
degree_array(1) += popcnt(xorvec(i,1))
degree_array(2) += popcnt(xorvec(i,2))
enddo
degree_array(1) = shiftr(degree_array(1),1)
degree_array(2) = shiftr(degree_array(2),1)
do ispin = 1, 2
k = 1
!!! GETTING THE HOLES
do i = 1, N_int
key_hole = iand(xorvec(i,ispin),key_i(i,ispin))
do while(key_hole .ne.0_bit_kind)
pos = trailz(key_hole)
holes_array(k,ispin) = 1+ bit_kind_size * (i-1) + pos
key_hole = ibclr(key_hole,pos)
k += 1
if(k .gt.100)then
print*,'WARNING in get_excitation_general'
print*,'More than a 100-th excitation for spin ',ispin
print*,'stoping ...'
stop
endif
enddo
enddo
enddo
do ispin = 1, 2
k = 1
!!! GETTING THE PARTICLES
do i = 1, N_int
key_particle = iand(xor(key_i(i,ispin),key_j(i,ispin)),key_j(i,ispin))
do while(key_particle .ne.0_bit_kind)
pos = trailz(key_particle)
particles_array(k,ispin) = 1+ bit_kind_size * (i-1) + pos
key_particle = ibclr(key_particle,pos)
k += 1
if(k .gt.100)then
print*,'WARNING in get_excitation_general '
print*,'More than a 100-th excitation for spin ',ispin
print*,'stoping ...'
stop
endif
enddo
enddo
enddo
integer :: h,p, i_ok
integer(bit_kind), allocatable :: det_i(:,:),det_ip(:,:)
integer :: exc(0:2,2,2)
double precision :: phase_tmp
allocate(det_i(Nint,2),det_ip(N_int,2))
det_i = key_i
phase = 1.d0
do ispin = 1, 2
do i = 1, degree_array(ispin)
h = holes_array(i,ispin)
p = particles_array(i,ispin)
det_ip = det_i
call do_single_excitation(det_ip,h,p,ispin,i_ok)
if(i_ok == -1)then
print*,'excitation was not possible '
stop
endif
call get_single_excitation(det_i,det_ip,exc,phase_tmp,Nint)
phase *= phase_tmp
det_i = det_ip
enddo
enddo
end
subroutine get_holes_general(key_i, key_j,Nint, holes_array)
use bitmasks
BEGIN_DOC
! returns the array, per spin, of holes between key_i and key_j
!
! with the following convention: a_{hole}|key_i> --> |key_j>
END_DOC
implicit none
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key_j(Nint,2),key_i(Nint,2)
integer, intent(out) :: holes_array(100,2)
integer(bit_kind) :: key_hole
integer :: ispin,k,i,pos
holes_array = -1
do ispin = 1, 2
k = 1
do i = 1, N_int
key_hole = iand(xor(key_i(i,ispin),key_j(i,ispin)),key_i(i,ispin))
do while(key_hole .ne.0_bit_kind)
pos = trailz(key_hole)
holes_array(k,ispin) = 1+ bit_kind_size * (i-1) + pos
key_hole = ibclr(key_hole,pos)
k += 1
if(k .gt.100)then
print*,'WARNING in get_holes_general'
print*,'More than a 100-th excitation for spin ',ispin
print*,'stoping ...'
stop
endif
enddo
enddo
enddo
end
subroutine get_particles_general(key_i, key_j,Nint,particles_array)
use bitmasks
BEGIN_DOC
! returns the array, per spin, of particles between key_i and key_j
!
! with the following convention: a^dagger_{particle}|key_i> --> |key_j>
END_DOC
implicit none
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key_j(Nint,2),key_i(Nint,2)
integer, intent(out) :: particles_array(100,2)
integer(bit_kind) :: key_particle
integer :: ispin,k,i,pos
particles_array = -1
do ispin = 1, 2
k = 1
do i = 1, N_int
key_particle = iand(xor(key_i(i,ispin),key_j(i,ispin)),key_j(i,ispin))
do while(key_particle .ne.0_bit_kind)
pos = trailz(key_particle)
particles_array(k,ispin) = 1+ bit_kind_size * (i-1) + pos
key_particle = ibclr(key_particle,pos)
k += 1
if(k .gt.100)then
print*,'WARNING in get_holes_general'
print*,'More than a 100-th excitation for spin ',ispin
print*,'Those are the two determinants'
call debug_det(key_i, N_int)
call debug_det(key_j, N_int)
print*,'stoping ...'
stop
endif
enddo
enddo
enddo
end
subroutine get_phase_general(key_i,Nint,degree, holes_array, particles_array,phase)
implicit none
integer, intent(in) :: degree(2), Nint
integer(bit_kind), intent(in) :: key_i(Nint,2)
integer, intent(in) :: holes_array(100,2),particles_array(100,2)
double precision, intent(out) :: phase
integer :: i,ispin,h,p, i_ok
integer(bit_kind), allocatable :: det_i(:,:),det_ip(:,:)
integer :: exc(0:2,2,2)
double precision :: phase_tmp
allocate(det_i(Nint,2),det_ip(N_int,2))
det_i = key_i
phase = 1.d0
do ispin = 1, 2
do i = 1, degree(ispin)
h = holes_array(i,ispin)
p = particles_array(i,ispin)
det_ip = det_i
call do_single_excitation(det_ip,h,p,ispin,i_ok)
if(i_ok == -1)then
print*,'excitation was not possible '
stop
endif
call get_single_excitation(det_i,det_ip,exc,phase_tmp,Nint)
phase *= phase_tmp
det_i = det_ip
enddo
enddo
end
subroutine H_tc_s2_u_0_with_pure_three(v_0, s_0, u_0, N_st, sze)
BEGIN_DOC
! Computes $v_0 = H^TC | u_0\rangle$ WITH PURE TRIPLE EXCITATION TERMS

0
plugins/local/tc_bi_ortho/h_tc_s2_u0.irp.f → plugins/local/slater_tc/h_tc_s2_u0.irp.f
View File

47
plugins/local/tc_bi_ortho/slater_tc_opt.irp.f → plugins/local/slater_tc/slater_tc_opt.irp.f
View File

@ -10,8 +10,6 @@ subroutine provide_all_three_ints_bi_ortho()
implicit none
double precision :: t1, t2
PROVIDE ao_two_e_integrals_in_map
print *, ' start provide_all_three_ints_bi_ortho'
call wall_time(t1)
@ -181,3 +179,48 @@ end
! ---
subroutine htilde_mu_mat_opt_bi_ortho_no_3e_both(key_j, key_i, Nint, hji,hij)
BEGIN_DOC
!
! <key_j |H_tilde | key_i> where |key_j> is developed on the LEFT basis and |key_i> is developed on the RIGHT basis
!!
! Returns the detail of the matrix element WITHOUT ANY CONTRIBUTION FROM THE THREE ELECTRON TERMS
!! WARNING !!
!
! Non hermitian !!
!
END_DOC
use bitmasks
implicit none
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
double precision, intent(out) :: hji,hij
integer :: degree
hji = 0.d0
hij = 0.d0
call get_excitation_degree(key_i, key_j, degree, Nint)
if(degree.gt.2) return
if(degree == 0) then
call diag_htilde_mu_mat_fock_bi_ortho_no_3e(Nint, key_i,hji)
hij = hji
else if (degree == 1) then
call single_htilde_mu_mat_fock_bi_ortho_no_3e_both(Nint,key_j, key_i , hji,hij)
else if(degree == 2) then
call double_htilde_mu_mat_fock_bi_ortho_no_3e_both(Nint, key_j, key_i, hji,hij)
endif
if(degree==0) then
hji += nuclear_repulsion
hij += nuclear_repulsion
endif
end
! ---

311
plugins/local/tc_bi_ortho/slater_tc_opt_diag.irp.f → plugins/local/slater_tc/slater_tc_opt_diag.irp.f
View File

@ -19,13 +19,13 @@
PROVIDE HF_bitmask
PROVIDE mo_l_coef mo_r_coef
call diag_htilde_mu_mat_bi_ortho_slow(N_int, HF_bitmask, hmono, htwoe, htot)
call diag_htc_bi_orth_2e_brute(N_int, HF_bitmask, hmono, htwoe, htot)
ref_tc_energy_1e = hmono
ref_tc_energy_2e = htwoe
if(three_body_h_tc) then
call diag_htilde_three_body_ints_bi_ort_slow(N_int, HF_bitmask, hthree)
call diag_htc_bi_orth_3e_brute(N_int, HF_bitmask, hthree)
ref_tc_energy_3e = hthree
else
ref_tc_energy_3e = 0.d0
@ -524,3 +524,310 @@ end
! ---
subroutine diag_htc_bi_orth_2e_brute(Nint, key_i, hmono, htwoe, htot)
BEGIN_DOC
!
! diagonal element of htilde ONLY FOR ONE- AND TWO-BODY TERMS
!
END_DOC
use bitmasks
implicit none
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key_i(Nint,2)
double precision, intent(out) :: hmono,htwoe,htot
integer :: occ(Nint*bit_kind_size,2)
integer :: Ne(2), i, j, ii, jj, ispin, jspin, k, kk
double precision :: get_mo_two_e_integral_tc_int
integer(bit_kind) :: key_i_core(Nint,2)
PROVIDE mo_bi_ortho_tc_two_e
hmono = 0.d0
htwoe = 0.d0
htot = 0.d0
call bitstring_to_list_ab(key_i, occ, Ne, Nint)
do ispin = 1, 2
do i = 1, Ne(ispin)
ii = occ(i,ispin)
hmono += mo_bi_ortho_tc_one_e(ii,ii)
enddo
enddo
! alpha/beta two-body
ispin = 1
jspin = 2
do i = 1, Ne(ispin) ! electron 1 (so it can be associated to mu(r1))
ii = occ(i,ispin)
do j = 1, Ne(jspin) ! electron 2
jj = occ(j,jspin)
htwoe += mo_bi_ortho_tc_two_e(jj,ii,jj,ii)
enddo
enddo
! alpha/alpha two-body
do i = 1, Ne(ispin)
ii = occ(i,ispin)
do j = i+1, Ne(ispin)
jj = occ(j,ispin)
htwoe += mo_bi_ortho_tc_two_e(ii,jj,ii,jj) - mo_bi_ortho_tc_two_e(ii,jj,jj,ii)
enddo
enddo
! beta/beta two-body
do i = 1, Ne(jspin)
ii = occ(i,jspin)
do j = i+1, Ne(jspin)
jj = occ(j,jspin)
htwoe += mo_bi_ortho_tc_two_e(ii,jj,ii,jj) - mo_bi_ortho_tc_two_e(ii,jj,jj,ii)
enddo
enddo
htot = hmono + htwoe
end
! ---
subroutine diag_htc_bi_orth_3e_brute(Nint, key_i, hthree)
BEGIN_DOC
! diagonal element of htilde ONLY FOR THREE-BODY TERMS WITH BI ORTHONORMAL ORBITALS
END_DOC
use bitmasks
implicit none
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key_i(Nint,2)
double precision, intent(out) :: hthree
integer :: occ(Nint*bit_kind_size,2)
integer :: Ne(2),i,j,ii,jj,ispin,jspin,m,mm
integer(bit_kind) :: key_i_core(Nint,2)
double precision :: direct_int, exchange_int, ref
double precision, external :: sym_3_e_int_from_6_idx_tensor
double precision, external :: three_e_diag_parrallel_spin
PROVIDE mo_l_coef mo_r_coef
if(core_tc_op) then
do i = 1, Nint
key_i_core(i,1) = xor(key_i(i,1), core_bitmask(i,1))
key_i_core(i,2) = xor(key_i(i,2), core_bitmask(i,2))
enddo
call bitstring_to_list_ab(key_i_core, occ, Ne, Nint)
else
call bitstring_to_list_ab(key_i, occ, Ne, Nint)
endif
hthree = 0.d0
if((Ne(1)+Ne(2)) .ge. 3) then
! alpha/alpha/beta three-body
do i = 1, Ne(1)
ii = occ(i,1)
do j = i+1, Ne(1)
jj = occ(j,1)
do m = 1, Ne(2)
mm = occ(m,2)
!direct_int = three_body_ints_bi_ort(mm,jj,ii,mm,jj,ii) !uses the 6-idx tensor
!exchange_int = three_body_ints_bi_ort(mm,jj,ii,mm,ii,jj) !uses the 6-idx tensor
direct_int = three_e_3_idx_direct_bi_ort(mm,jj,ii) !uses 3-idx tensor
exchange_int = three_e_3_idx_exch12_bi_ort(mm,jj,ii) !uses 3-idx tensor
hthree += direct_int - exchange_int
enddo
enddo
enddo
! beta/beta/alpha three-body
do i = 1, Ne(2)
ii = occ(i,2)
do j = i+1, Ne(2)
jj = occ(j,2)
do m = 1, Ne(1)
mm = occ(m,1)
!direct_int = three_body_ints_bi_ort(mm,jj,ii,mm,jj,ii) !uses the 6-idx tensor
!exchange_int = three_body_ints_bi_ort(mm,jj,ii,mm,ii,jj) !uses the 6-idx tensor
direct_int = three_e_3_idx_direct_bi_ort(mm,jj,ii)
exchange_int = three_e_3_idx_exch12_bi_ort(mm,jj,ii)
hthree += direct_int - exchange_int
enddo
enddo
enddo
! alpha/alpha/alpha three-body
do i = 1, Ne(1)
ii = occ(i,1) ! 1
do j = i+1, Ne(1)
jj = occ(j,1) ! 2
do m = j+1, Ne(1)
mm = occ(m,1) ! 3
!hthree += sym_3_e_int_from_6_idx_tensor(mm,jj,ii,mm,jj,ii) !uses the 6 idx tensor
hthree += three_e_diag_parrallel_spin(mm,jj,ii) !uses only 3-idx tensors
enddo
enddo
enddo
! beta/beta/beta three-body
do i = 1, Ne(2)
ii = occ(i,2) ! 1
do j = i+1, Ne(2)
jj = occ(j,2) ! 2
do m = j+1, Ne(2)
mm = occ(m,2) ! 3
!hthree += sym_3_e_int_from_6_idx_tensor(mm,jj,ii,mm,jj,ii) !uses the 6 idx tensor
hthree += three_e_diag_parrallel_spin(mm,jj,ii) !uses only 3-idx tensors
enddo
enddo
enddo
endif
end
BEGIN_PROVIDER [ double precision, three_e_diag_parrallel_spin_prov, (mo_num, mo_num, mo_num)]
BEGIN_DOC
!
! matrix element of the -L three-body operator ON A BI ORTHONORMAL BASIS
!
! three_e_diag_parrallel_spin_prov(m,j,i) = All combinations of the form <mji|-L|mji> for same spin matrix elements
!
! notice the -1 sign: in this way three_e_diag_parrallel_spin_prov can be directly used to compute Slater rules with a + sign
!
END_DOC
implicit none
integer :: i, j, m
double precision :: integral, wall1, wall0, three_e_diag_parrallel_spin
three_e_diag_parrallel_spin_prov = 0.d0
print *, ' Providing the three_e_diag_parrallel_spin_prov ...'
integral = three_e_diag_parrallel_spin(1,1,1) ! to provide all stuffs
call wall_time(wall0)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,m,integral) &
!$OMP SHARED (mo_num,three_e_diag_parrallel_spin_prov)
!$OMP DO SCHEDULE (dynamic)
do i = 1, mo_num
do j = 1, mo_num
do m = j, mo_num
three_e_diag_parrallel_spin_prov(m,j,i) = three_e_diag_parrallel_spin(m,j,i)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
do i = 1, mo_num
do j = 1, mo_num
do m = 1, j
three_e_diag_parrallel_spin_prov(m,j,i) = three_e_diag_parrallel_spin_prov(j,m,i)
enddo
enddo
enddo
call wall_time(wall1)
print *, ' wall time for three_e_diag_parrallel_spin_prov', wall1 - wall0
END_PROVIDER
BEGIN_PROVIDER [ double precision, three_e_single_parrallel_spin_prov, (mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC
!
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs
!
! three_e_single_parrallel_spin_prov(m,j,k,i) = All combination of <mjk|-L|mji> for same spin matrix elements
!
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
!
END_DOC
implicit none
integer :: i, j, k, m
double precision :: integral, wall1, wall0, three_e_single_parrallel_spin
three_e_single_parrallel_spin_prov = 0.d0
print *, ' Providing the three_e_single_parrallel_spin_prov ...'
integral = three_e_single_parrallel_spin(1,1,1,1)
call wall_time(wall0)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,integral) &
!$OMP SHARED (mo_num,three_e_single_parrallel_spin_prov)
!$OMP DO SCHEDULE (dynamic)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do m = 1, mo_num
three_e_single_parrallel_spin_prov(m,j,k,i) = three_e_single_parrallel_spin(m,j,k,i)
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(wall1)
print *, ' wall time for three_e_single_parrallel_spin_prov', wall1 - wall0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, three_e_double_parrallel_spin_prov, (mo_num, mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC
!
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs
!
! three_e_double_parrallel_spin_prov(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
integer :: i, j, k, m, l
double precision :: integral, wall1, wall0, three_e_double_parrallel_spin
three_e_double_parrallel_spin_prov = 0.d0
print *, ' Providing the three_e_double_parrallel_spin_prov ...'
call wall_time(wall0)
integral = three_e_double_parrallel_spin(1,1,1,1,1)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,l,integral) &
!$OMP SHARED (mo_num,three_e_double_parrallel_spin_prov)
!$OMP DO SCHEDULE (dynamic)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do l = 1, mo_num
do m = 1, mo_num
three_e_double_parrallel_spin_prov(m,l,j,k,i) = three_e_double_parrallel_spin(m,l,j,k,i)
enddo
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(wall1)
print *, ' wall time for three_e_double_parrallel_spin_prov', wall1 - wall0
END_PROVIDER

60
plugins/local/tc_bi_ortho/slater_tc_opt_double.irp.f → plugins/local/slater_tc/slater_tc_opt_double.irp.f
View File

@ -505,3 +505,63 @@ subroutine double_htilde_mu_mat_fock_bi_ortho_no_3e(Nint, key_j, key_i, htot)
end
subroutine double_htilde_mu_mat_fock_bi_ortho_no_3e_both(Nint, key_j, key_i, hji,hij)
BEGIN_DOC
! <key_j |H_tilde | key_i> and <key_i |H_tilde | key_j> for double excitation ONLY FOR ONE- AND TWO-BODY TERMS
!!
!! WARNING !!
!
! Non hermitian !!
END_DOC
use bitmasks
implicit none
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key_j(Nint,2), key_i(Nint,2)
double precision, intent(out) :: hji,hij
double precision :: hmono, htwoe_ji, htwoe_ij
integer :: occ(Nint*bit_kind_size,2)
integer :: Ne(2), i, j, ii, jj, ispin, jspin, k, kk
integer :: degree,exc(0:2,2,2)
integer :: h1, p1, h2, p2, s1, s2
double precision :: get_mo_two_e_integral_tc_int,phase
call get_excitation_degree(key_i, key_j, degree, Nint)
hmono = 0.d0
htwoe_ji = 0.d0
htwoe_ij = 0.d0
hji = 0.d0
hij = 0.d0
if(degree.ne.2)then
return
endif
integer :: degree_i,degree_j
call get_excitation_degree(ref_bitmask,key_i,degree_i,N_int)
call get_excitation_degree(ref_bitmask,key_j,degree_j,N_int)
call get_double_excitation(key_i, key_j, exc, phase, Nint)
call decode_exc(exc, 2, h1, p1, h2, p2, s1, s2)
if(s1.ne.s2)then
! opposite spin two-body
htwoe_ji = mo_bi_ortho_tc_two_e(p2,p1,h2,h1)
htwoe_ij = mo_bi_ortho_tc_two_e_transp(p2,p1,h2,h1)
else
! same spin two-body
! direct terms
htwoe_ji = mo_bi_ortho_tc_two_e(p2,p1,h2,h1)
htwoe_ij = mo_bi_ortho_tc_two_e_transp(p2,p1,h2,h1)
! exchange terms
htwoe_ji -= mo_bi_ortho_tc_two_e(p1,p2,h2,h1)
htwoe_ij -= mo_bi_ortho_tc_two_e_transp(p1,p2,h2,h1)
endif
htwoe_ji *= phase
hji = htwoe_ji
htwoe_ij *= phase
hij = htwoe_ij
end

142
plugins/local/tc_bi_ortho/slater_tc_opt_single.irp.f → plugins/local/slater_tc/slater_tc_opt_single.irp.f
View File

@ -618,3 +618,145 @@ subroutine get_single_excitation_from_fock_tc_no_3e(Nint, key_i, key_j, h, p, sp
end
subroutine single_htilde_mu_mat_fock_bi_ortho_no_3e_both(Nint, key_j, key_i, hji,hij)
BEGIN_DOC
! <key_j |H_tilde | key_i> and <key_i |H_tilde | key_j> for single excitation ONLY FOR ONE- AND TWO-BODY TERMS
!!
!! WARNING !!
!
! Non hermitian !!
END_DOC
use bitmasks
implicit none
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key_j(Nint,2), key_i(Nint,2)
double precision, intent(out) :: hji,hij
double precision :: hmono, htwoe
integer :: occ(Nint*bit_kind_size,2)
integer :: Ne(2), i, j, ii, jj, ispin, jspin, k, kk
integer :: degree,exc(0:2,2,2)
integer :: h1, p1, h2, p2, s1, s2
double precision :: get_mo_two_e_integral_tc_int, phase
double precision :: direct_int, exchange_int_12, exchange_int_23, exchange_int_13
integer :: other_spin(2)
integer(bit_kind) :: key_j_core(Nint,2), key_i_core(Nint,2)
other_spin(1) = 2
other_spin(2) = 1
hmono = 0.d0
htwoe = 0.d0
hji = 0.d0
hij = 0.d0
call get_excitation_degree(key_i, key_j, degree, Nint)
if(degree.ne.1)then
return
endif
call bitstring_to_list_ab(key_i, occ, Ne, Nint)
call get_single_excitation(key_i, key_j, exc, phase, Nint)
call decode_exc(exc,1,h1,p1,h2,p2,s1,s2)
call get_single_excitation_from_fock_tc_no_3e_both(Nint, key_i, key_j, h1, p1, s1, phase, hji,hij)
end
! ---
subroutine get_single_excitation_from_fock_tc_no_3e_both(Nint, key_i, key_j, h, p, spin, phase, hji,hij)
use bitmasks
implicit none
integer, intent(in) :: Nint
integer, intent(in) :: h, p, spin
double precision, intent(in) :: phase
integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
double precision, intent(out) :: hji,hij
double precision :: hmono_ji,htwoe_ji
double precision :: hmono_ij,htwoe_ij
integer(bit_kind) :: differences(Nint,2)
integer(bit_kind) :: hole(Nint,2)
integer(bit_kind) :: partcl(Nint,2)
integer :: occ_hole(Nint*bit_kind_size,2)
integer :: occ_partcl(Nint*bit_kind_size,2)
integer :: n_occ_ab_hole(2),n_occ_ab_partcl(2)
integer :: i0,i
double precision :: buffer_c_ji(mo_num), buffer_x_ji(mo_num)
double precision :: buffer_c_ij(mo_num), buffer_x_ij(mo_num)
do i = 1, mo_num
buffer_c_ji(i) = tc_2e_3idx_coulomb_integrals(i,p,h)
buffer_x_ji(i) = tc_2e_3idx_exchange_integrals(i,p,h)
buffer_c_ij(i) = tc_2e_3idx_coulomb_integrals_transp(i,p,h)
buffer_x_ij(i) = tc_2e_3idx_exchange_integrals_transp(i,p,h)
enddo
do i = 1, Nint
differences(i,1) = xor(key_i(i,1),ref_closed_shell_bitmask(i,1))
differences(i,2) = xor(key_i(i,2),ref_closed_shell_bitmask(i,2))
hole(i,1) = iand(differences(i,1),ref_closed_shell_bitmask(i,1))
hole(i,2) = iand(differences(i,2),ref_closed_shell_bitmask(i,2))
partcl(i,1) = iand(differences(i,1),key_i(i,1))
partcl(i,2) = iand(differences(i,2),key_i(i,2))
enddo
call bitstring_to_list_ab(hole, occ_hole, n_occ_ab_hole, Nint)
call bitstring_to_list_ab(partcl, occ_partcl, n_occ_ab_partcl, Nint)
hmono_ji = mo_bi_ortho_tc_one_e(p,h)
htwoe_ji = fock_op_2_e_tc_closed_shell(p,h)
hmono_ij = mo_bi_ortho_tc_one_e(h,p)
htwoe_ij = fock_op_2_e_tc_closed_shell(h,p)
! holes :: direct terms
do i0 = 1, n_occ_ab_hole(1)
i = occ_hole(i0,1)
htwoe_ji -= buffer_c_ji(i)
htwoe_ij -= buffer_c_ij(i)
enddo
do i0 = 1, n_occ_ab_hole(2)
i = occ_hole(i0,2)
htwoe_ji -= buffer_c_ji(i)
htwoe_ij -= buffer_c_ij(i)
enddo
! holes :: exchange terms
do i0 = 1, n_occ_ab_hole(spin)
i = occ_hole(i0,spin)
htwoe_ji += buffer_x_ji(i)
htwoe_ij += buffer_x_ij(i)
enddo
! particles :: direct terms
do i0 = 1, n_occ_ab_partcl(1)
i = occ_partcl(i0,1)
htwoe_ji += buffer_c_ji(i)
htwoe_ij += buffer_c_ij(i)
enddo
do i0 = 1, n_occ_ab_partcl(2)
i = occ_partcl(i0,2)
htwoe_ji += buffer_c_ji(i)
htwoe_ij += buffer_c_ij(i)
enddo
! particles :: exchange terms
do i0 = 1, n_occ_ab_partcl(spin)
i = occ_partcl(i0,spin)
htwoe_ji -= buffer_x_ji(i)
htwoe_ij -= buffer_x_ij(i)
enddo
htwoe_ji = htwoe_ji * phase
hmono_ji = hmono_ji * phase
hji = htwoe_ji + hmono_ji
htwoe_ij = htwoe_ij * phase
hmono_ij = hmono_ij * phase
hij = htwoe_ij + hmono_ij
end

5
plugins/local/tc_bi_ortho/tc_hmat.irp.f → plugins/local/slater_tc/tc_hmat.irp.f
View File

@ -22,6 +22,7 @@ BEGIN_PROVIDER [double precision, htilde_matrix_elmt_bi_ortho, (N_det,N_det)]
if(noL_standard) then
PROVIDE noL_0e
print*, "noL_0e =", noL_0e
PROVIDE noL_1e
PROVIDE noL_2e
endif
@ -29,7 +30,9 @@ BEGIN_PROVIDER [double precision, htilde_matrix_elmt_bi_ortho, (N_det,N_det)]
print *, ' PROVIDING htilde_matrix_elmt_bi_ortho ...'
call wall_time(t1)
call provide_all_three_ints_bi_ortho()
if(three_body_h_tc)then
call provide_all_three_ints_bi_ortho()
endif
i = 1
j = 1

59
plugins/local/slater_tc_no_opt/.gitignore vendored Normal file
View File

@ -0,0 +1,59 @@
IRPF90_temp/
IRPF90_man/
build.ninja
irpf90.make
ezfio_interface.irp.f
irpf90_entities
tags
Makefile
ao_basis
ao_one_e_ints
ao_two_e_erf_ints
ao_two_e_ints
aux_quantities
becke_numerical_grid
bitmask
cis
cisd
cipsi
davidson
davidson_dressed
davidson_undressed
density_for_dft
determinants
dft_keywords
dft_utils_in_r
dft_utils_one_e
dft_utils_two_body
dressing
dummy
electrons
ezfio_files
fci
generators_cas
generators_full
hartree_fock
iterations
kohn_sham
kohn_sham_rs
mo_basis
mo_guess
mo_one_e_ints
mo_two_e_erf_ints
mo_two_e_ints
mpi
mrpt_utils
nuclei
perturbation
pseudo
psiref_cas
psiref_utils
scf_utils
selectors_cassd
selectors_full
selectors_utils
single_ref_method
slave
tools
utils
zmq

8
plugins/local/slater_tc_no_opt/NEED Normal file
View File

@ -0,0 +1,8 @@
determinants
normal_order_old
bi_ort_ints
bi_ortho_mos
tc_keywords
non_hermit_dav
dav_general_mat
tc_scf

4
plugins/local/slater_tc_no_opt/README.rst Normal file
View File

@ -0,0 +1,4 @@
================
slater_tc_no_opt
================

0
plugins/local/tc_bi_ortho/h_biortho.irp.f → plugins/local/slater_tc_no_opt/h_biortho.irp.f
View File

0
plugins/local/tc_bi_ortho/h_tc_bi_ortho_psi.irp.f → plugins/local/slater_tc_no_opt/h_tc_bi_ortho_psi.irp.f
View File

2
plugins/local/tc_bi_ortho/slater_tc_3e_slow.irp.f → plugins/local/slater_tc_no_opt/slater_tc_3e_slow.irp.f
View File

@ -1,7 +1,7 @@
! ---
subroutine diag_htilde_three_body_ints_bi_ort_slow(Nint, key_i, hthree)
subroutine diag_htc_bi_orth_3e_brute(Nint, key_i, hthree)
BEGIN_DOC
! diagonal element of htilde ONLY FOR THREE-BODY TERMS WITH BI ORTHONORMAL ORBITALS

7
plugins/local/slater_tc_no_opt/slater_tc_no_opt.irp.f Normal file
View File

@ -0,0 +1,7 @@
program slater_tc_no_opt
implicit none
BEGIN_DOC
! TODO : Put the documentation of the program here
END_DOC
print *, 'Hello world'
end

73
plugins/local/tc_bi_ortho/slater_tc_slow.irp.f → plugins/local/slater_tc_no_opt/slater_tc_slow.irp.f
View File

@ -61,7 +61,7 @@ subroutine htilde_mu_mat_bi_ortho_slow(key_j, key_i, Nint, hmono, htwoe, hthree,
if(degree.gt.2) return
if(degree == 0) then
call diag_htilde_mu_mat_bi_ortho_slow(Nint, key_i, hmono, htwoe, htot)
call diag_htc_bi_orth_2e_brute(Nint, key_i, hmono, htwoe, htot)
else if (degree == 1) then
call single_htilde_mu_mat_bi_ortho_slow(Nint, key_j, key_i, hmono, htwoe, htot)
else if(degree == 2) then
@ -76,7 +76,7 @@ subroutine htilde_mu_mat_bi_ortho_slow(key_j, key_i, Nint, hmono, htwoe, hthree,
else if((degree == 1) .and. (elec_num .gt. 2) .and. three_e_4_idx_term) then
call single_htilde_three_body_ints_bi_ort_slow(Nint, key_j, key_i, hthree)
else if((degree == 0) .and. (elec_num .gt. 2) .and. three_e_3_idx_term) then
call diag_htilde_three_body_ints_bi_ort_slow(Nint, key_i, hthree)
call diag_htc_bi_orth_3e_brute(Nint, key_i, hthree)
endif
endif
@ -95,75 +95,6 @@ end
! ---
subroutine diag_htilde_mu_mat_bi_ortho_slow(Nint, key_i, hmono, htwoe, htot)
BEGIN_DOC
!
! diagonal element of htilde ONLY FOR ONE- AND TWO-BODY TERMS
!
END_DOC
use bitmasks
implicit none
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key_i(Nint,2)
double precision, intent(out) :: hmono,htwoe,htot
integer :: occ(Nint*bit_kind_size,2)
integer :: Ne(2), i, j, ii, jj, ispin, jspin, k, kk
double precision :: get_mo_two_e_integral_tc_int
integer(bit_kind) :: key_i_core(Nint,2)
PROVIDE mo_bi_ortho_tc_two_e
hmono = 0.d0
htwoe = 0.d0
htot = 0.d0
call bitstring_to_list_ab(key_i, occ, Ne, Nint)
do ispin = 1, 2
do i = 1, Ne(ispin)
ii = occ(i,ispin)
hmono += mo_bi_ortho_tc_one_e(ii,ii)
enddo
enddo
! alpha/beta two-body
ispin = 1
jspin = 2
do i = 1, Ne(ispin) ! electron 1 (so it can be associated to mu(r1))
ii = occ(i,ispin)
do j = 1, Ne(jspin) ! electron 2
jj = occ(j,jspin)
htwoe += mo_bi_ortho_tc_two_e(jj,ii,jj,ii)
enddo
enddo
! alpha/alpha two-body
do i = 1, Ne(ispin)
ii = occ(i,ispin)
do j = i+1, Ne(ispin)
jj = occ(j,ispin)
htwoe += mo_bi_ortho_tc_two_e(ii,jj,ii,jj) - mo_bi_ortho_tc_two_e(ii,jj,jj,ii)
enddo
enddo
! beta/beta two-body
do i = 1, Ne(jspin)
ii = occ(i,jspin)
do j = i+1, Ne(jspin)
jj = occ(j,jspin)
htwoe += mo_bi_ortho_tc_two_e(ii,jj,ii,jj) - mo_bi_ortho_tc_two_e(ii,jj,jj,ii)
enddo
enddo
htot = hmono + htwoe
end
! ---
subroutine double_htilde_mu_mat_bi_ortho_slow(Nint, key_j, key_i, hmono, htwoe, htot)
BEGIN_DOC

10
plugins/local/tc_bi_ortho/test_tc_bi_ortho.irp.f → plugins/local/slater_tc_no_opt/test_tc_bi_ortho.irp.f
View File

@ -88,7 +88,7 @@ subroutine test_slater_tc_opt
i_count = 0.d0
do i = 1, N_det
do j = 1,N_det
call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hnewmono, hnewtwoe, hnewthree, hnewtot)
if(dabs(htot).gt.1.d-15)then
i_count += 1.D0
@ -124,7 +124,7 @@ subroutine timing_tot
do j = 1, N_det
! call get_excitation_degree(psi_det(1,1,j), psi_det(1,1,i),degree,N_int)
i_count += 1.d0
call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
enddo
enddo
call wall_time(wall1)
@ -171,7 +171,7 @@ subroutine timing_diag
do i = 1, N_det
do j = i,i
i_count += 1.d0
call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
enddo
enddo
call wall_time(wall1)
@ -208,7 +208,7 @@ subroutine timing_single
if(degree.ne.1)cycle
i_count += 1.d0
call wall_time(wall0)
call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
call wall_time(wall1)
accu += wall1 - wall0
enddo
@ -250,7 +250,7 @@ subroutine timing_double
if(degree.ne.2)cycle
i_count += 1.d0
call wall_time(wall0)
call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
call wall_time(wall1)
accu += wall1 - wall0
enddo

59
plugins/local/spher_harm/.gitignore vendored Normal file
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IRPF90_temp/
IRPF90_man/
build.ninja
irpf90.make
ezfio_interface.irp.f
irpf90_entities
tags
Makefile
ao_basis
ao_one_e_ints
ao_two_e_erf_ints
ao_two_e_ints
aux_quantities
becke_numerical_grid
bitmask
cis
cisd
cipsi
davidson
davidson_dressed
davidson_undressed
density_for_dft
determinants
dft_keywords
dft_utils_in_r
dft_utils_one_e
dft_utils_two_body
dressing
dummy
electrons
ezfio_files
fci
generators_cas
generators_full
hartree_fock
iterations
kohn_sham
kohn_sham_rs
mo_basis
mo_guess
mo_one_e_ints
mo_two_e_erf_ints
mo_two_e_ints
mpi
mrpt_utils
nuclei
perturbation
pseudo
psiref_cas
psiref_utils
scf_utils
selectors_cassd
selectors_full
selectors_utils
single_ref_method
slave
tools
utils
zmq

1
plugins/local/spher_harm/NEED Normal file
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dft_utils_in_r

7
plugins/local/spher_harm/README.rst Normal file
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==========
spher_harm
==========
Routines for spherical Harmonics evaluation in real space.
The main routine is "spher_harm_func_r3(r,l,m,re_ylm, im_ylm)".
The test routine is "test_spher_harm" where everything is explained in details.

50
plugins/local/spher_harm/assoc_gaus_pol.irp.f Normal file
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double precision function plgndr(l,m,x)
integer, intent(in) :: l,m
double precision, intent(in) :: x
BEGIN_DOC
! associated Legenre polynom P_l,m(x). Used for the Y_lm(theta,phi)
! Taken from https://iate.oac.uncor.edu/~mario/materia/nr/numrec/f6-8.pdf
END_DOC
integer :: i,ll
double precision :: fact,pll,pmm,pmmp1,somx2
if(m.lt.0.or.m.gt.l.or.dabs(x).gt.1.d0)then
print*,'bad arguments in plgndr'
pause
endif
pmm=1.d0
if(m.gt.0) then
somx2=dsqrt((1.d0-x)*(1.d0+x))
fact=1.d0
do i=1,m
pmm=-pmm*fact*somx2
fact=fact+2.d0
enddo
endif ! m > 0
if(l.eq.m) then
plgndr=pmm
else
pmmp1=x*(2*m+1)*pmm ! Compute P_m+1^m
if(l.eq.m+1) then
plgndr=pmmp1
else ! Compute P_l^m, l> m+1
do ll=m+2,l
pll=(x*dble(2*ll-1)*pmmp1-dble(ll+m-1)*pmm)/(ll-m)
pmm=pmmp1
pmmp1=pll
enddo
plgndr=pll
endif ! l.eq.m+1
endif ! l.eq.m
return
end
double precision function ortho_assoc_gaus_pol(l1,m1,l2)
implicit none
integer, intent(in) :: l1,m1,l2
double precision :: fact
if(l1.ne.l2)then
ortho_assoc_gaus_pol= 0.d0
else
ortho_assoc_gaus_pol = 2.d0*fact(l1+m1) / (dble(2*l1+1)*fact(l1-m1))
endif
end

231
plugins/local/spher_harm/routines_test.irp.f Normal file
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subroutine test_spher_harm
implicit none
BEGIN_DOC
! routine to test the generic spherical harmonics routine "spher_harm_func_r3" from R^3 --> C
!
! We test <Y_l1,m1|Y_l2,m2> = delta_m1,m2 delta_l1,l2
!
! The test is done through the integration on a sphere with the Lebedev grid.
END_DOC
include 'constants.include.F'
integer :: l1,m1,i,l2,m2,lmax
double precision :: r(3),weight,accu_re, accu_im,accu
double precision :: re_ylm_1, im_ylm_1,re_ylm_2, im_ylm_2
double precision :: theta,phi,r_abs
lmax = 5 ! Maximum angular momentum until which we are going to test orthogonality conditions
do l1 = 0,lmax
do m1 = -l1 ,l1
do l2 = 0,lmax
do m2 = -l2 ,l2
accu_re = 0.d0 ! accumulator for the REAL part of <Y_l1,m1|Y_l2,m2>
accu_im = 0.d0 ! accumulator for the IMAGINARY part of <Y_l1,m1|Y_l2,m2>
accu = 0.d0 ! accumulator for the weights ==> should be \int dOmega == 4 pi
! <l1,m1|l2,m2> = \int dOmega Y_l1,m1^* Y_l2,m2
! \approx \sum_i W_i Y_l1,m1^*(r_i) Y_l2,m2(r_i) WITH r_i being on the spher of radius 1
do i = 1, n_points_integration_angular
r(1:3) = angular_quadrature_points(i,1:3) ! ith Lebedev point (x,y,z) on the sphere of radius 1
weight = weights_angular_points(i) ! associated Lebdev weight not necessarily positive
!!!!!!!!!!! Test of the Cartesian --> Spherical coordinates
! theta MUST belong to [0,pi] and phi to [0,2pi]
! gets the cartesian to spherical change of coordinates
call cartesian_to_spherical(r,theta,phi,r_abs)
if(theta.gt.pi.or.theta.lt.0.d0)then
print*,'pb with theta, it should be in [0,pi]',theta
print*,r
endif
if(phi.gt.2.d0*pi.or.phi.lt.0.d0)then
print*,'pb with phi, it should be in [0,2 pi]',phi/pi
print*,r
endif
!!!!!!!!!!! Routines returning the Spherical harmonics on the grid point
call spher_harm_func_r3(r,l1,m1,re_ylm_1, im_ylm_1)
call spher_harm_func_r3(r,l2,m2,re_ylm_2, im_ylm_2)
!!!!!!!!!!! Integration of Y_l1,m1^*(r) Y_l2,m2(r)
! = \int dOmega (re_ylm_1 -i im_ylm_1) * (re_ylm_2 +i im_ylm_2)
! = \int dOmega (re_ylm_1*re_ylm_2 + im_ylm_1*im_ylm_2) +i (im_ylm_2*re_ylm_1 - im_ylm_1*re_ylm_2)
accu_re += weight * (re_ylm_1*re_ylm_2 + im_ylm_1*im_ylm_2)
accu_im += weight * (im_ylm_2*re_ylm_1 - im_ylm_1*re_ylm_2)
accu += weight
enddo
! Test that the sum of the weights is 4 pi
if(dabs(accu - dfour_pi).gt.1.d-6)then
print*,'Problem !! The sum of the Lebedev weight is not 4 pi ..'
print*,accu
stop
endif
! Test for the delta l1,l2 and delta m1,m2
!
! Test for the off-diagonal part of the Kronecker delta
if(l1.ne.l2.or.m1.ne.m2)then
if(dabs(accu_re).gt.1.d-6.or.dabs(accu_im).gt.1.d-6)then
print*,'pb OFF DIAG !!!!! '
print*,'l1,m1,l2,m2',l1,m1,l2,m2
print*,'accu_re = ',accu_re
print*,'accu_im = ',accu_im
endif
endif
! Test for the diagonal part of the Kronecker delta
if(l1==l2.and.m1==m2)then
if(dabs(accu_re-1.d0).gt.1.d-5.or.dabs(accu_im).gt.1.d-6)then
print*,'pb DIAG !!!!! '
print*,'l1,m1,l2,m2',l1,m1,l2,m2
print*,'accu_re = ',accu_re
print*,'accu_im = ',accu_im
endif
endif
enddo
enddo
enddo
enddo
end
subroutine test_cart
implicit none
BEGIN_DOC
! test for the cartesian --> spherical change of coordinates
!
! test the routine "cartesian_to_spherical" such that the polar angle theta ranges in [0,pi]
!
! and the asymuthal angle phi ranges in [0,2pi]
END_DOC
include 'constants.include.F'
double precision :: r(3),theta,phi,r_abs
print*,''
r = 0.d0
r(1) = 1.d0
r(2) = 1.d0
call cartesian_to_spherical(r,theta,phi,r_abs)
print*,r
print*,phi/pi
print*,''
r = 0.d0
r(1) =-1.d0
r(2) = 1.d0
call cartesian_to_spherical(r,theta,phi,r_abs)
print*,r
print*,phi/pi
print*,''
r = 0.d0
r(1) =-1.d0
r(2) =-1.d0
call cartesian_to_spherical(r,theta,phi,r_abs)
print*,r
print*,phi/pi
print*,''
r = 0.d0
r(1) = 1.d0
r(2) =-1.d0
call cartesian_to_spherical(r,theta,phi,r_abs)
print*,r
print*,phi/pi
end
subroutine test_brutal_spheric
implicit none
include 'constants.include.F'
BEGIN_DOC
! Test for the <Y_l1,m1|Y_l2,m2> = delta_m1,m2 delta_l1,l2 using the following two dimentional integration
!
! \int_0^2pi d Phi \int_-1^+1 d(cos(Theta)) Y_l1,m1^*(Theta,Phi) Y_l2,m2(Theta,Phi)
!
!= \int_0^2pi d Phi \int_0^pi dTheta sin(Theta) Y_l1,m1^*(Theta,Phi) Y_l2,m2(Theta,Phi)
!
! Allows to test for the general functions "spher_harm_func_m_pos" with "spher_harm_func_expl"
END_DOC
integer :: itheta, iphi,ntheta,nphi
double precision :: theta_min, theta_max, dtheta,theta
double precision :: phi_min, phi_max, dphi,phi
double precision :: accu_re, accu_im,weight
double precision :: re_ylm_1, im_ylm_1 ,re_ylm_2, im_ylm_2,accu
integer :: l1,m1,i,l2,m2,lmax
phi_min = 0.d0
phi_max = 2.D0 * pi
theta_min = 0.d0
theta_max = 1.D0 * pi
ntheta = 1000
nphi = 1000
dphi = (phi_max - phi_min)/dble(nphi)
dtheta = (theta_max - theta_min)/dble(ntheta)
lmax = 2
do l1 = 0,lmax
do m1 = 0 ,l1
do l2 = 0,lmax
do m2 = 0 ,l2
accu_re = 0.d0
accu_im = 0.d0
accu = 0.d0
theta = theta_min
do itheta = 1, ntheta
phi = phi_min
do iphi = 1, nphi
! call spher_harm_func_expl(l1,m1,theta,phi,re_ylm_1, im_ylm_1)
! call spher_harm_func_expl(l2,m2,theta,phi,re_ylm_2, im_ylm_2)
call spher_harm_func_m_pos(l1,m1,theta,phi,re_ylm_1, im_ylm_1)
call spher_harm_func_m_pos(l2,m2,theta,phi,re_ylm_2, im_ylm_2)
weight = dtheta * dphi * dsin(theta)
accu_re += weight * (re_ylm_1*re_ylm_2 + im_ylm_1*im_ylm_2)
accu_im += weight * (im_ylm_2*re_ylm_1 - im_ylm_1*re_ylm_2)
accu += weight
phi += dphi
enddo
theta += dtheta
enddo
print*,'l1,m1,l2,m2',l1,m1,l2,m2
print*,'accu_re = ',accu_re
print*,'accu_im = ',accu_im
print*,'accu = ',accu
if(l1.ne.l2.or.m1.ne.m2)then
if(dabs(accu_re).gt.1.d-6.or.dabs(accu_im).gt.1.d-6)then
print*,'pb OFF DIAG !!!!! '
endif
endif
if(l1==l2.and.m1==m2)then
if(dabs(accu_re-1.d0).gt.1.d-5.or.dabs(accu_im).gt.1.d-6)then
print*,'pb DIAG !!!!! '
endif
endif
enddo
enddo
enddo
enddo
end
subroutine test_assoc_leg_pol
implicit none
BEGIN_DOC
! Test for the associated Legendre Polynoms. The test is done through the orthogonality condition.
END_DOC
print *, 'Hello world'
integer :: l1,m1,ngrid,i,l2,m2
l1 = 0
m1 = 0
l2 = 2
m2 = 0
double precision :: x, dx,xmax,accu,xmin
double precision :: plgndr,func_1,func_2,ortho_assoc_gaus_pol
ngrid = 100000
xmax = 1.d0
xmin = -1.d0
dx = (xmax-xmin)/dble(ngrid)
do l2 = 0,10
x = xmin
accu = 0.d0
do i = 1, ngrid
func_1 = plgndr(l1,m1,x)
func_2 = plgndr(l2,m2,x)
write(33,*)x, func_1,func_2
accu += func_1 * func_2 * dx
x += dx
enddo
print*,'l2 = ',l2
print*,'accu = ',accu
print*,ortho_assoc_gaus_pol(l1,m1,l2)
enddo
end

7
plugins/local/spher_harm/spher_harm.irp.f Normal file
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@ -0,0 +1,7 @@
program spher_harm
implicit none
call test_spher_harm
! call test_cart
! call test_brutal_spheric
end

164
plugins/local/spher_harm/spher_harm_func.irp.f Normal file
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@ -0,0 +1,164 @@
subroutine spher_harm_func_r3(r,l,m,re_ylm, im_ylm)
implicit none
integer, intent(in) :: l,m
double precision, intent(in) :: r(3)
double precision, intent(out) :: re_ylm, im_ylm
double precision :: theta, phi,r_abs
call cartesian_to_spherical(r,theta,phi,r_abs)
call spher_harm_func(l,m,theta,phi,re_ylm, im_ylm)
! call spher_harm_func_expl(l,m,theta,phi,re_ylm, im_ylm)
end
subroutine spher_harm_func_m_pos(l,m,theta,phi,re_ylm, im_ylm)
include 'constants.include.F'
implicit none
BEGIN_DOC
! Y_lm(theta,phi) with m >0
!
END_DOC
double precision, intent(in) :: theta, phi
integer, intent(in) :: l,m
double precision, intent(out):: re_ylm,im_ylm
double precision :: prefact,fact,cos_theta,plgndr,p_lm
double precision :: tmp
prefact = dble(2*l+1)*fact(l-m)/(dfour_pi * fact(l+m))
prefact = dsqrt(prefact)
cos_theta = dcos(theta)
p_lm = plgndr(l,m,cos_theta)
tmp = prefact * p_lm
re_ylm = dcos(dble(m)*phi) * tmp
im_ylm = dsin(dble(m)*phi) * tmp
end
subroutine spher_harm_func(l,m,theta,phi,re_ylm, im_ylm)
implicit none
BEGIN_DOC
! Y_lm(theta,phi) with -l<m<+l
!
END_DOC
double precision, intent(in) :: theta, phi
integer, intent(in) :: l,m
double precision, intent(out):: re_ylm,im_ylm
double precision :: re_ylm_pos,im_ylm_pos,tmp
integer :: minus_m
if(abs(m).gt.l)then
print*,'|m| > l in spher_harm_func !! stopping ...'
stop
endif
if(m.ge.0)then
call spher_harm_func_m_pos(l,m,theta,phi,re_ylm_pos, im_ylm_pos)
re_ylm = re_ylm_pos
im_ylm = im_ylm_pos
else
minus_m = -m !> 0
call spher_harm_func_m_pos(l,minus_m,theta,phi,re_ylm_pos, im_ylm_pos)
tmp = (-1)**minus_m
re_ylm = tmp * re_ylm_pos
im_ylm = -tmp * im_ylm_pos ! complex conjugate
endif
end
subroutine cartesian_to_spherical(r,theta,phi,r_abs)
implicit none
double precision, intent(in) :: r(3)
double precision, intent(out):: theta, phi,r_abs
double precision :: r_2,x_2_y_2,tmp
include 'constants.include.F'
x_2_y_2 = r(1)*r(1) + r(2)*r(2)
r_2 = x_2_y_2 + r(3)*r(3)
r_abs = dsqrt(r_2)
if(r_abs.gt.1.d-20)then
theta = dacos(r(3)/r_abs)
else
theta = 0.d0
endif
if(.true.)then
if(dabs(r(1)).gt.0.d0)then
tmp = datan(r(2)/r(1))
! phi = datan2(r(2),r(1))
endif
! From Wikipedia on Spherical Harmonics
if(r(1).gt.0.d0)then
phi = tmp
else if(r(1).lt.0.d0.and.r(2).ge.0.d0)then
phi = tmp + pi
else if(r(1).lt.0.d0.and.r(2).lt.0.d0)then
phi = tmp - pi
else if(r(1)==0.d0.and.r(2).gt.0.d0)then
phi = 0.5d0*pi
else if(r(1)==0.d0.and.r(2).lt.0.d0)then
phi =-0.5d0*pi
else if(r(1)==0.d0.and.r(2)==0.d0)then
phi = 0.d0
endif
if(r(2).lt.0.d0.and.r(1).le.0.d0)then
tmp = pi - dabs(phi)
phi = pi + tmp
else if(r(2).lt.0.d0.and.r(1).gt.0.d0)then
phi = dtwo_pi + phi
endif
endif
if(.false.)then
x_2_y_2 = dsqrt(x_2_y_2)
if(dabs(x_2_y_2).gt.1.d-20.and.dabs(r(2)).gt.1.d-20)then
phi = dabs(r(2))/r(2) * dacos(r(1)/x_2_y_2)
else
phi = 0.d0
endif
endif
end
subroutine spher_harm_func_expl(l,m,theta,phi,re_ylm, im_ylm)
implicit none
BEGIN_DOC
! Y_lm(theta,phi) with -l<m<+l and 0<= l <=2
!
END_DOC
double precision, intent(in) :: theta, phi
integer, intent(in) :: l,m
double precision, intent(out):: re_ylm,im_ylm
double precision :: tmp
include 'constants.include.F'
if(l==0.and.m==0)then
re_ylm = 0.5d0 * inv_sq_pi
im_ylm = 0.d0
else if(l==1.and.m==1)then
tmp = - inv_sq_pi * dsqrt(3.d0/8.d0) * dsin(theta)
re_ylm = tmp * dcos(phi)
im_ylm = tmp * dsin(phi)
else if (l==1.and.m==-1)then
tmp = - inv_sq_pi * dsqrt(3.d0/8.d0) * dsin(theta)
re_ylm = tmp * dcos(phi)
im_ylm = -tmp * dsin(phi)
else if(l==1.and.m==0)then
tmp = inv_sq_pi * dsqrt(3.d0/4.d0) * dcos(theta)
re_ylm = tmp
im_ylm = 0.d0
else if(l==2.and.m==2)then
tmp = 0.25d0 * inv_sq_pi * dsqrt(0.5d0*15.d0) * dsin(theta)*dsin(theta)
re_ylm = tmp * dcos(2.d0*phi)
im_ylm = tmp * dsin(2.d0*phi)
else if(l==2.and.m==-2)then
tmp = 0.25d0 * inv_sq_pi * dsqrt(0.5d0*15.d0) * dsin(theta)*dsin(theta)
re_ylm = tmp * dcos(2.d0*phi)
im_ylm =-tmp * dsin(2.d0*phi)
else if(l==2.and.m==1)then
tmp = - inv_sq_pi * dsqrt(15.d0/8.d0) * dsin(theta) * dcos(theta)
re_ylm = tmp * dcos(phi)
im_ylm = tmp * dsin(phi)
else if(l==2.and.m==-1)then
tmp = - inv_sq_pi * dsqrt(15.d0/8.d0) * dsin(theta) * dcos(theta)
re_ylm = tmp * dcos(phi)
im_ylm =-tmp * dsin(phi)
else if(l==2.and.m==0)then
tmp = dsqrt(5.d0/4.d0) * inv_sq_pi* (1.5d0*dcos(theta)*dcos(theta)-0.5d0)
re_ylm = tmp
im_ylm = 0.d0
endif
end

11
plugins/local/tc_bi_ortho/EZFIO.cfg
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@ -9,3 +9,14 @@ interface: ezfio
doc: Coefficients for the right wave function
type: double precision
size: (determinants.n_det,determinants.n_states)
[tc_gs_energy]
type: Threshold
doc: TC GS Energy
interface: ezfio
[tc_gs_var]
type: Threshold
doc: TC GS VAR
interface: ezfio

6
plugins/local/tc_bi_ortho/NEED
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@ -1,6 +1,2 @@
bi_ort_ints
bi_ortho_mos
tc_keywords
non_hermit_dav
dav_general_mat
tc_scf
slater_tc

34
plugins/local/tc_bi_ortho/tc_bi_ortho.irp.f → plugins/local/tc_bi_ortho/diagonalize_tc_h.irp.f
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@ -35,8 +35,8 @@ program tc_bi_ortho
print*, ' nb of det = ', N_det
call routine_diag()
call write_tc_energy()
call save_tc_bi_ortho_wavefunction()
! call write_tc_energy()
! call save_tc_bi_ortho_wavefunction()
end
@ -76,28 +76,26 @@ subroutine routine_diag()
PROVIDE noL_2e
endif
PROVIDE htilde_matrix_elmt_bi_ortho
return
if(N_states .eq. 1) then
print*,'eigval_right_tc_bi_orth = ',eigval_right_tc_bi_orth(1)
print*,'e_tc_left_right = ',e_tc_left_right
print*,'e_tilde_bi_orth_00 = ',e_tilde_bi_orth_00
print*,'e_pt2_tc_bi_orth = ',e_pt2_tc_bi_orth
print*,'e_pt2_tc_bi_orth_single = ',e_pt2_tc_bi_orth_single
print*,'e_pt2_tc_bi_orth_double = ',e_pt2_tc_bi_orth_double
print*,'***'
print*,'e_corr_bi_orth = ',e_corr_bi_orth
print*,'e_corr_bi_orth_proj = ',e_corr_bi_orth_proj
print*,'e_corr_bi_orth_proj_abs = ',e_corr_bi_orth_proj_abs
print*,'e_corr_single_bi_orth = ',e_corr_single_bi_orth
print*,'e_corr_double_bi_orth = ',e_corr_double_bi_orth
print*,'e_corr_single_bi_orth_abs = ',e_corr_single_bi_orth_abs
print*,'e_corr_double_bi_orth_abs = ',e_corr_double_bi_orth_abs
! print*,'e_tc_left_right = ',e_tc_left_right
! print*,'e_tilde_bi_orth_00 = ',e_tilde_bi_orth_00
! print*,'e_pt2_tc_bi_orth = ',e_pt2_tc_bi_orth
! print*,'e_pt2_tc_bi_orth_single = ',e_pt2_tc_bi_orth_single
! print*,'e_pt2_tc_bi_orth_double = ',e_pt2_tc_bi_orth_double
! print*,'***'
! print*,'e_corr_bi_orth = ',e_corr_bi_orth
! print*,'e_corr_bi_orth_proj = ',e_corr_bi_orth_proj
! print*,'e_corr_bi_orth_proj_abs = ',e_corr_bi_orth_proj_abs
! print*,'e_corr_single_bi_orth = ',e_corr_single_bi_orth
! print*,'e_corr_double_bi_orth = ',e_corr_double_bi_orth
! print*,'e_corr_single_bi_orth_abs = ',e_corr_single_bi_orth_abs
! print*,'e_corr_double_bi_orth_abs = ',e_corr_double_bi_orth_abs
print*,'Left/right eigenvectors'
do i = 1,N_det
write(*,'(I5,X,(100(F12.7,X)))')i,leigvec_tc_bi_orth(i,1),reigvec_tc_bi_orth(i,1),leigvec_tc_bi_orth(i,1)*reigvec_tc_bi_orth(i,1)
write(*,'(I6,X,(100(F12.7,X)))')i,leigvec_tc_bi_orth(i,1),reigvec_tc_bi_orth(i,1),leigvec_tc_bi_orth(i,1)*reigvec_tc_bi_orth(i,1)
enddo
else

19
plugins/local/tc_bi_ortho/e_corr_bi_ortho.irp.f
View File

@ -2,7 +2,7 @@
BEGIN_PROVIDER [ double precision, e_tilde_00]
implicit none
double precision :: hmono,htwoe,hthree,htot
call htilde_mu_mat_bi_ortho_slow(HF_bitmask,HF_bitmask,N_int,hmono,htwoe,hthree,htot)
call htilde_mu_mat_opt_bi_ortho(HF_bitmask,HF_bitmask,N_int,hmono,htwoe,hthree,htot)
e_tilde_00 = htot
END_PROVIDER
@ -18,16 +18,15 @@
do i = 1, N_det
call get_excitation_degree(HF_bitmask,psi_det(1,1,i),degree,N_int)
if(degree == 1 .or. degree == 2)then
call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,i),HF_bitmask,N_int,hmono,htwoe,hthree,htilde_ij)
call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,i),psi_det(1,1,i),N_int,hmono,htwoe,hthree,e_i0)
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,i),HF_bitmask,N_int,hmono,htwoe,hthree,htilde_ij)
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,i),psi_det(1,1,i),N_int,hmono,htwoe,hthree,e_i0)
delta_e = e_tilde_00 - e_i0
coef_pt1 = htilde_ij / delta_e
call htilde_mu_mat_bi_ortho_slow(HF_bitmask,psi_det(1,1,i),N_int,hmono,htwoe,hthree,htilde_ij)
call htilde_mu_mat_opt_bi_ortho(HF_bitmask,psi_det(1,1,i),N_int,hmono,htwoe,hthree,htilde_ij)
e_pt2_tc_bi_orth += coef_pt1 * htilde_ij
if(degree == 1)then
e_pt2_tc_bi_orth_single += coef_pt1 * htilde_ij
else
! print*,'coef_pt1, e_pt2',coef_pt1,coef_pt1 * htilde_ij
e_pt2_tc_bi_orth_double += coef_pt1 * htilde_ij
endif
endif
@ -37,7 +36,7 @@
BEGIN_PROVIDER [ double precision, e_tilde_bi_orth_00]
implicit none
double precision :: hmono,htwoe,hthree,htilde_ij
call htilde_mu_mat_bi_ortho_slow(HF_bitmask,HF_bitmask,N_int,hmono,htwoe,hthree,e_tilde_bi_orth_00)
call htilde_mu_mat_opt_bi_ortho(HF_bitmask,HF_bitmask,N_int,hmono,htwoe,hthree,e_tilde_bi_orth_00)
e_tilde_bi_orth_00 += nuclear_repulsion
END_PROVIDER
@ -57,7 +56,7 @@
e_corr_double_bi_orth = 0.d0
do i = 1, N_det
call get_excitation_degree(HF_bitmask,psi_det(1,1,i),degree,N_int)
call htilde_mu_mat_bi_ortho_slow(HF_bitmask,psi_det(1,1,i),N_int,hmono,htwoe,hthree,htilde_ij)
call htilde_mu_mat_opt_bi_ortho(HF_bitmask,psi_det(1,1,i),N_int,hmono,htwoe,hthree,htilde_ij)
if(degree == 1)then
e_corr_single_bi_orth += reigvec_tc_bi_orth(i,1) * htilde_ij/reigvec_tc_bi_orth(1,1)
e_corr_single_bi_orth_abs += dabs(reigvec_tc_bi_orth(i,1) * htilde_ij/reigvec_tc_bi_orth(1,1))
@ -80,7 +79,7 @@
do i = 1, N_det
accu += reigvec_tc_bi_orth(i,1) * leigvec_tc_bi_orth(i,1)
do j = 1, N_det
call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,j),psi_det(1,1,i),N_int,hmono,htwoe,hthree,htilde_ij)
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,j),psi_det(1,1,i),N_int,hmono,htwoe,hthree,htilde_ij)
e_tc_left_right += htilde_ij * reigvec_tc_bi_orth(i,1) * leigvec_tc_bi_orth(j,1)
enddo
enddo
@ -99,8 +98,8 @@ BEGIN_PROVIDER [ double precision, coef_pt1_bi_ortho, (N_det)]
if(degree==0)then
coef_pt1_bi_ortho(i) = 1.d0
else
call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,i),HF_bitmask,N_int,hmono,htwoe,hthree,htilde_ij)
call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,i),psi_det(1,1,i),N_int,hmono,htwoe,hthree,e_i0)
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,i),HF_bitmask,N_int,hmono,htwoe,hthree,htilde_ij)
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,i),psi_det(1,1,i),N_int,hmono,htwoe,hthree,e_i0)
delta_e = e_tilde_00 - e_i0
coef_pt1 = htilde_ij / delta_e
coef_pt1_bi_ortho(i)= coef_pt1

32
plugins/local/tc_bi_ortho/print_tc_energy.irp.f
View File

@ -1,32 +0,0 @@
program print_tc_energy
BEGIN_DOC
! TODO : Put the documentation of the program here
END_DOC
implicit none
print *, 'Hello world'
my_grid_becke = .True.
PROVIDE tc_grid1_a tc_grid1_r
my_n_pt_r_grid = tc_grid1_r
my_n_pt_a_grid = tc_grid1_a
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
read_wf = .True.
touch read_wf
PROVIDE j2e_type
PROVIDE j1e_type
PROVIDE env_type
print *, ' j2e_type = ', j2e_type
print *, ' j1e_type = ', j1e_type
print *, ' env_type = ', env_type
call write_tc_energy()
end

6
plugins/local/tc_bi_ortho/psi_r_l_prov.irp.f
View File

@ -1,6 +1,7 @@
use bitmasks
BEGIN_PROVIDER [ double precision, psi_l_coef_bi_ortho, (psi_det_size,N_states) ]
!BEGIN_PROVIDER [ double precision, psi_l_coef_bi_ortho, (psi_det_size,N_states) ]
BEGIN_PROVIDER [ double precision, psi_l_coef_bi_ortho, (N_det,N_states) ]
implicit none
BEGIN_DOC
! The wave function coefficients. Initialized with Hartree-Fock if the |EZFIO| file
@ -68,7 +69,8 @@ BEGIN_PROVIDER [ double precision, psi_l_coef_bi_ortho, (psi_det_size,N_states)
END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_r_coef_bi_ortho, (psi_det_size,N_states) ]
!BEGIN_PROVIDER [ double precision, psi_r_coef_bi_ortho, (psi_det_size,N_states) ]
BEGIN_PROVIDER [ double precision, psi_r_coef_bi_ortho, (N_det,N_states) ]
implicit none
BEGIN_DOC
! The wave function coefficients. Initialized with Hartree-Fock if the |EZFIO| file

129
plugins/local/tc_bi_ortho/pt2_tc_cisd.irp.f
View File

@ -1,129 +0,0 @@
program pt2_tc_cisd
BEGIN_DOC
!
! TODO : Reads psi_det in the EZFIO folder and prints out the left- and right-eigenvectors together
! with the energy. Saves the left-right wave functions at the end.
!
END_DOC
implicit none
my_grid_becke = .True.
PROVIDE tc_grid1_a tc_grid1_r
my_n_pt_r_grid = tc_grid1_r
my_n_pt_a_grid = tc_grid1_a
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
read_wf = .True.
touch read_wf
print*, ' nb of states = ', N_states
print*, ' nb of det = ', N_det
call routine_diag()
call routine
end
subroutine routine
implicit none
integer :: i,h1,p1,h2,p2,s1,s2,degree
double precision :: h0i,hi0,e00,ei,delta_e
double precision :: norm,e_corr,coef,e_corr_pos,e_corr_neg,e_corr_abs
integer :: exc(0:2,2,2)
double precision :: phase
double precision :: eh1,ep1,eh2,ep2
norm = 0.d0
e_corr = 0.d0
e_corr_abs = 0.d0
e_corr_pos = 0.d0
e_corr_neg = 0.d0
call htilde_mu_mat_bi_ortho_tot_slow(psi_det(1,1,1), psi_det(1,1,1), N_int, e00)
do i = 2, N_det
call htilde_mu_mat_bi_ortho_tot_slow(psi_det(1,1,i), psi_det(1,1,1), N_int, hi0)
call htilde_mu_mat_bi_ortho_tot_slow(psi_det(1,1,1), psi_det(1,1,i), N_int, h0i)
call htilde_mu_mat_bi_ortho_tot_slow(psi_det(1,1,i), psi_det(1,1,i), N_int, ei)
call get_excitation_degree(psi_det(1,1,1), psi_det(1,1,i),degree,N_int)
call get_excitation(psi_det(1,1,1), psi_det(1,1,i),exc,degree,phase,N_int)
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
eh1 = Fock_matrix_tc_diag_mo_tot(h1)
ep1 = Fock_matrix_tc_diag_mo_tot(p1)
delta_e = eh1 - ep1
if (degree==2)then
eh2 = Fock_matrix_tc_diag_mo_tot(h2)
ep2 = Fock_matrix_tc_diag_mo_tot(p2)
delta_e += eh2 - ep2
endif
! delta_e = e00 - ei
coef = hi0/delta_e
norm += coef*coef
e_corr = coef* h0i
if(e_corr.lt.0.d0)then
e_corr_neg += e_corr
elseif(e_corr.gt.0.d0)then
e_corr_pos += e_corr
endif
e_corr_abs += dabs(e_corr)
enddo
print*,'e_corr_abs = ',e_corr_abs
print*,'e_corr_pos = ',e_corr_pos
print*,'e_corr_neg = ',e_corr_neg
print*,'norm = ',dsqrt(norm)
end
subroutine routine_diag()
implicit none
integer :: i, j, k
double precision :: dE
! provide eigval_right_tc_bi_orth
! provide overlap_bi_ortho
! provide htilde_matrix_elmt_bi_ortho
if(N_states .eq. 1) then
print*,'eigval_right_tc_bi_orth = ',eigval_right_tc_bi_orth(1)
print*,'e_tc_left_right = ',e_tc_left_right
print*,'e_tilde_bi_orth_00 = ',e_tilde_bi_orth_00
print*,'e_pt2_tc_bi_orth = ',e_pt2_tc_bi_orth
print*,'e_pt2_tc_bi_orth_single = ',e_pt2_tc_bi_orth_single
print*,'e_pt2_tc_bi_orth_double = ',e_pt2_tc_bi_orth_double
print*,'***'
print*,'e_corr_bi_orth = ',e_corr_bi_orth
print*,'e_corr_bi_orth_proj = ',e_corr_bi_orth_proj
print*,'e_corr_bi_orth_proj_abs = ',e_corr_bi_orth_proj_abs
print*,'e_corr_single_bi_orth = ',e_corr_single_bi_orth
print*,'e_corr_double_bi_orth = ',e_corr_double_bi_orth
print*,'e_corr_single_bi_orth_abs = ',e_corr_single_bi_orth_abs
print*,'e_corr_double_bi_orth_abs = ',e_corr_double_bi_orth_abs
print*,'Left/right eigenvectors'
do i = 1,N_det
write(*,'(I5,X,(100(F12.7,X)))')i,leigvec_tc_bi_orth(i,1),reigvec_tc_bi_orth(i,1),leigvec_tc_bi_orth(i,1)*reigvec_tc_bi_orth(i,1)
enddo
else
print*,'eigval_right_tc_bi_orth : '
do i = 1, N_states
print*, i, eigval_right_tc_bi_orth(i)
enddo
print*,''
print*,'******************************************************'
print*,'TC Excitation energies (au) (eV)'
do i = 2, N_states
dE = eigval_right_tc_bi_orth(i) - eigval_right_tc_bi_orth(1)
print*, i, dE, dE/0.0367502d0
enddo
print*,''
endif
end

140
plugins/local/tc_bi_ortho/symmetrized_3_e_int_prov.irp.f
View File

@ -1,140 +0,0 @@
BEGIN_PROVIDER [ double precision, three_e_diag_parrallel_spin_prov, (mo_num, mo_num, mo_num)]
BEGIN_DOC
!
! matrix element of the -L three-body operator ON A BI ORTHONORMAL BASIS
!
! three_e_diag_parrallel_spin_prov(m,j,i) = All combinations of the form <mji|-L|mji> for same spin matrix elements
!
! notice the -1 sign: in this way three_e_diag_parrallel_spin_prov can be directly used to compute Slater rules with a + sign
!
END_DOC
implicit none
integer :: i, j, m
double precision :: integral, wall1, wall0, three_e_diag_parrallel_spin
three_e_diag_parrallel_spin_prov = 0.d0
print *, ' Providing the three_e_diag_parrallel_spin_prov ...'
integral = three_e_diag_parrallel_spin(1,1,1) ! to provide all stuffs
call wall_time(wall0)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,m,integral) &
!$OMP SHARED (mo_num,three_e_diag_parrallel_spin_prov)
!$OMP DO SCHEDULE (dynamic)
do i = 1, mo_num
do j = 1, mo_num
do m = j, mo_num
three_e_diag_parrallel_spin_prov(m,j,i) = three_e_diag_parrallel_spin(m,j,i)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
do i = 1, mo_num
do j = 1, mo_num
do m = 1, j
three_e_diag_parrallel_spin_prov(m,j,i) = three_e_diag_parrallel_spin_prov(j,m,i)
enddo
enddo
enddo
call wall_time(wall1)
print *, ' wall time for three_e_diag_parrallel_spin_prov', wall1 - wall0
END_PROVIDER
BEGIN_PROVIDER [ double precision, three_e_single_parrallel_spin_prov, (mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC
!
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs
!
! three_e_single_parrallel_spin_prov(m,j,k,i) = All combination of <mjk|-L|mji> for same spin matrix elements
!
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
!
END_DOC
implicit none
integer :: i, j, k, m
double precision :: integral, wall1, wall0, three_e_single_parrallel_spin
three_e_single_parrallel_spin_prov = 0.d0
print *, ' Providing the three_e_single_parrallel_spin_prov ...'
integral = three_e_single_parrallel_spin(1,1,1,1)
call wall_time(wall0)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,integral) &
!$OMP SHARED (mo_num,three_e_single_parrallel_spin_prov)
!$OMP DO SCHEDULE (dynamic)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do m = 1, mo_num
three_e_single_parrallel_spin_prov(m,j,k,i) = three_e_single_parrallel_spin(m,j,k,i)
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(wall1)
print *, ' wall time for three_e_single_parrallel_spin_prov', wall1 - wall0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, three_e_double_parrallel_spin_prov, (mo_num, mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC
!
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs
!
! three_e_double_parrallel_spin_prov(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
integer :: i, j, k, m, l
double precision :: integral, wall1, wall0, three_e_double_parrallel_spin
three_e_double_parrallel_spin_prov = 0.d0
print *, ' Providing the three_e_double_parrallel_spin_prov ...'
call wall_time(wall0)
integral = three_e_double_parrallel_spin(1,1,1,1,1)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,l,integral) &
!$OMP SHARED (mo_num,three_e_double_parrallel_spin_prov)
!$OMP DO SCHEDULE (dynamic)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do l = 1, mo_num
do m = 1, mo_num
three_e_double_parrallel_spin_prov(m,l,j,k,i) = three_e_double_parrallel_spin(m,l,j,k,i)
enddo
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(wall1)
print *, ' wall time for three_e_double_parrallel_spin_prov', wall1 - wall0
END_PROVIDER

36
plugins/local/tc_bi_ortho/tc_cisd_sc2.irp.f
View File

@ -1,36 +0,0 @@
! ---
program tc_cisd_sc2
BEGIN_DOC
! TODO : Put the documentation of the program here
END_DOC
implicit none
print *, 'Hello world'
my_grid_becke = .True.
PROVIDE tc_grid1_a tc_grid1_r
my_n_pt_r_grid = tc_grid1_r
my_n_pt_a_grid = tc_grid1_a
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
read_wf = .True.
touch read_wf
call test
end
! ---
subroutine test()
implicit none
! double precision, allocatable :: dressing_dets(:),e_corr_dets(:)
! allocate(dressing_dets(N_det),e_corr_dets(N_det))
! e_corr_dets = 0.d0
! call get_cisd_sc2_dressing(psi_det,e_corr_dets,N_det,dressing_dets)
provide eigval_tc_cisd_sc2_bi_ortho
end

145
plugins/local/tc_bi_ortho/tc_cisd_sc2_utils.irp.f
View File

@ -1,145 +0,0 @@
BEGIN_PROVIDER [ double precision, reigvec_tc_cisd_sc2_bi_ortho, (N_det,N_states)]
&BEGIN_PROVIDER [ double precision, leigvec_tc_cisd_sc2_bi_ortho, (N_det,N_states)]
&BEGIN_PROVIDER [ double precision, eigval_tc_cisd_sc2_bi_ortho, (N_states)]
implicit none
integer :: it,n_real,degree,i,istate
double precision :: e_before, e_current,thr, hmono,htwoe,hthree,accu
double precision, allocatable :: e_corr_dets(:),h0j(:), h_sc2(:,:), dressing_dets(:)
double precision, allocatable :: leigvec_tc_bi_orth_tmp(:,:),reigvec_tc_bi_orth_tmp(:,:),eigval_right_tmp(:)
allocate(leigvec_tc_bi_orth_tmp(N_det,N_det),reigvec_tc_bi_orth_tmp(N_det,N_det),eigval_right_tmp(N_det))
allocate(e_corr_dets(N_det),h0j(N_det),h_sc2(N_det,N_det),dressing_dets(N_det))
allocate(H_jj(N_det),vec_tmp(N_det,n_states_diag),eigval_tmp(N_states))
dressing_dets = 0.d0
do i = 1, N_det
call htilde_mu_mat_bi_ortho_tot_slow(psi_det(1,1,i), psi_det(1,1,i), N_int, H_jj(i))
call get_excitation_degree(HF_bitmask,psi_det(1,1,i),degree,N_int)
if(degree == 1 .or. degree == 2)then
call htilde_mu_mat_bi_ortho_slow(HF_bitmask,psi_det(1,1,i),N_int,hmono,htwoe,hthree,h0j(i))
endif
enddo
reigvec_tc_bi_orth_tmp = 0.d0
do i = 1, N_det
reigvec_tc_bi_orth_tmp(i,1) = psi_r_coef_bi_ortho(i,1)
enddo
vec_tmp = 0.d0
do istate = 1, N_states
vec_tmp(:,istate) = reigvec_tc_bi_orth_tmp(:,istate)
enddo
do istate = N_states+1, n_states_diag
vec_tmp(istate,istate) = 1.d0
enddo
print*,'Diagonalizing the TC CISD '
call davidson_general_diag_dressed_ext_rout_nonsym_b1space(vec_tmp, H_jj, dressing_dets,eigval_tmp, N_det, n_states, n_states_diag, converged, htc_bi_ortho_calc_tdav_slow)
do i = 1, N_det
e_corr_dets(i) = reigvec_tc_bi_orth_tmp(i,1) * h0j(i)/reigvec_tc_bi_orth_tmp(1,1)
enddo
E_before = eigval_tmp(1)
print*,'Starting from ',E_before
e_current = 10.d0
thr = 1.d-5
it = 0
dressing_dets = 0.d0
double precision, allocatable :: H_jj(:),vec_tmp(:,:),eigval_tmp(:)
external htc_bi_ortho_calc_tdav_slow
external htcdag_bi_ortho_calc_tdav_slow
logical :: converged
do while (dabs(E_before-E_current).gt.thr)
it += 1
E_before = E_current
! h_sc2 = htilde_matrix_elmt_bi_ortho
call get_cisd_sc2_dressing(psi_det,e_corr_dets,N_det,dressing_dets)
do i = 1, N_det
! print*,'dressing_dets(i) = ',dressing_dets(i)
h_sc2(i,i) += dressing_dets(i)
enddo
print*,'********************'
print*,'iteration ',it
! call non_hrmt_real_diag(N_det,h_sc2,&
! leigvec_tc_bi_orth_tmp,reigvec_tc_bi_orth_tmp,&
! n_real,eigval_right_tmp)
! print*,'eigval_right_tmp(1)',eigval_right_tmp(1)
vec_tmp = 0.d0
do istate = 1, N_states
vec_tmp(:,istate) = reigvec_tc_bi_orth_tmp(:,istate)
enddo
do istate = N_states+1, n_states_diag
vec_tmp(istate,istate) = 1.d0
enddo
call davidson_general_diag_dressed_ext_rout_nonsym_b1space(vec_tmp, H_jj, dressing_dets,eigval_tmp, N_det, n_states, n_states_diag, converged, htc_bi_ortho_calc_tdav_slow)
print*,'outside Davidson'
print*,'eigval_tmp(1) = ',eigval_tmp(1)
do i = 1, N_det
reigvec_tc_bi_orth_tmp(i,1) = vec_tmp(i,1)
e_corr_dets(i) = reigvec_tc_bi_orth_tmp(i,1) * h0j(i)/reigvec_tc_bi_orth_tmp(1,1)
enddo
! E_current = eigval_right_tmp(1)
E_current = eigval_tmp(1)
print*,'it, E(SC)^2 = ',it,E_current
enddo
eigval_tc_cisd_sc2_bi_ortho(1:N_states) = eigval_right_tmp(1:N_states)
reigvec_tc_cisd_sc2_bi_ortho(1:N_det,1:N_states) = reigvec_tc_bi_orth_tmp(1:N_det,1:N_states)
leigvec_tc_cisd_sc2_bi_ortho(1:N_det,1:N_states) = leigvec_tc_bi_orth_tmp(1:N_det,1:N_states)
END_PROVIDER
subroutine get_cisd_sc2_dressing(dets,e_corr_dets,ndet,dressing_dets)
implicit none
use bitmasks
integer, intent(in) :: ndet
integer(bit_kind), intent(in) :: dets(N_int,2,ndet)
double precision, intent(in) :: e_corr_dets(ndet)
double precision, intent(out) :: dressing_dets(ndet)
integer, allocatable :: degree(:),hole(:,:),part(:,:),spin(:,:)
integer(bit_kind), allocatable :: hole_part(:,:,:)
integer :: i,j,k, exc(0:2,2,2),h1,p1,h2,p2,s1,s2
integer(bit_kind) :: xorvec(2,N_int)
double precision :: phase
dressing_dets = 0.d0
allocate(degree(ndet),hole(2,ndet),part(2,ndet), spin(2,ndet),hole_part(N_int,2,ndet))
do i = 2, ndet
call get_excitation_degree(HF_bitmask,dets(1,1,i),degree(i),N_int)
do j = 1, N_int
hole_part(j,1,i) = xor( HF_bitmask(j,1), dets(j,1,i))
hole_part(j,2,i) = xor( HF_bitmask(j,2), dets(j,2,i))
enddo
if(degree(i) == 1)then
call get_single_excitation(HF_bitmask,psi_det(1,1,i),exc,phase,N_int)
else if(degree(i) == 2)then
call get_double_excitation(HF_bitmask,psi_det(1,1,i),exc,phase,N_int)
endif
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
hole(1,i) = h1
hole(2,i) = h2
part(1,i) = p1
part(2,i) = p2
spin(1,i) = s1
spin(2,i) = s2
enddo
integer :: same
if(elec_alpha_num+elec_beta_num<3)return
do i = 2, ndet
do j = i+1, ndet
same = 0
if(degree(i) == degree(j) .and. degree(i)==1)cycle
do k = 1, N_int
xorvec(k,1) = iand(hole_part(k,1,i),hole_part(k,1,j))
xorvec(k,2) = iand(hole_part(k,2,i),hole_part(k,2,j))
same += popcnt(xorvec(k,1)) + popcnt(xorvec(k,2))
enddo
! print*,'i,j',i,j
! call debug_det(dets(1,1,i),N_int)
! call debug_det(hole_part(1,1,i),N_int)
! call debug_det(dets(1,1,j),N_int)
! call debug_det(hole_part(1,1,j),N_int)
! print*,'same = ',same
if(same.eq.0)then
dressing_dets(i) += e_corr_dets(j)
dressing_dets(j) += e_corr_dets(i)
endif
enddo
enddo
end

8
plugins/local/tc_bi_ortho/tc_h_eigvectors.irp.f
View File

@ -326,7 +326,13 @@ end
enddo
double precision, allocatable :: buffer(:,:)
allocate(buffer(N_det,N_states))
allocate(buffer(psi_det_size,N_states))
! print*,N_det,N_states
! print*,size(psi_l_coef_bi_ortho,1),size(psi_l_coef_bi_ortho,2)
! print*,size(leigvec_tc_bi_orth,1),size(leigvec_tc_bi_orth,2)
! print*,size(reigvec_tc_bi_orth,1),size(reigvec_tc_bi_orth,2)
! print*,size(psi_r_coef_bi_ortho,1),size(psi_r_coef_bi_ortho,2)
buffer = 0.d0
do k = 1, N_states
do i = 1, N_det
psi_l_coef_bi_ortho(i,k) = leigvec_tc_bi_orth(i,k)

95
plugins/local/tc_bi_ortho/tc_utils.irp.f
View File

@ -2,12 +2,67 @@
subroutine write_tc_energy()
implicit none
integer :: i, j, k
double precision :: hmono, htwoe, hthree, htot
double precision :: E_TC, O_TC
double precision :: E_1e, E_2e, E_3e
integer :: i, j, k
double precision :: hmono, htwoe, hthree, htot
double precision :: E_TC, O_TC
double precision :: E_1e, E_2e, E_3e
double precision, allocatable :: E_TC_tmp(:), E_1e_tmp(:), E_2e_tmp(:), E_3e_tmp(:)
do k = 1, n_states
! GS
! ---
allocate(E_TC_tmp(N_det), E_1e_tmp(N_det), E_2e_tmp(N_det), E_3e_tmp(N_det))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE(i, j, hmono, htwoe, hthree, htot) &
!$OMP SHARED(N_det, psi_det, N_int, psi_l_coef_bi_ortho, psi_r_coef_bi_ortho, &
!$OMP E_TC_tmp, E_1e_tmp, E_2e_tmp, E_3e_tmp)
!$OMP DO
do i = 1, N_det
E_TC_tmp(i) = 0.d0
E_1e_tmp(i) = 0.d0
E_2e_tmp(i) = 0.d0
E_3e_tmp(i) = 0.d0
do j = 1, N_det
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,i), psi_det(1,1,j), N_int, hmono, htwoe, hthree, htot)
E_TC_tmp(i) = E_TC_tmp(i) + psi_l_coef_bi_ortho(i,1) * psi_r_coef_bi_ortho(j,1) * htot
E_1e_tmp(i) = E_1e_tmp(i) + psi_l_coef_bi_ortho(i,1) * psi_r_coef_bi_ortho(j,1) * hmono
E_2e_tmp(i) = E_2e_tmp(i) + psi_l_coef_bi_ortho(i,1) * psi_r_coef_bi_ortho(j,1) * htwoe
E_3e_tmp(i) = E_3e_tmp(i) + psi_l_coef_bi_ortho(i,1) * psi_r_coef_bi_ortho(j,1) * hthree
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
E_1e = 0.d0
E_2e = 0.d0
E_3e = 0.d0
E_TC = 0.d0
O_TC = 0.d0
do i = 1, N_det
E_1e = E_1e + E_1e_tmp(i)
E_2e = E_2e + E_2e_tmp(i)
E_3e = E_3e + E_3e_tmp(i)
E_TC = E_TC + E_TC_tmp(i)
O_TC = O_TC + psi_l_coef_bi_ortho(i,1) * psi_r_coef_bi_ortho(i,1)
enddo
print *, ' state :', 1
print *, " E_TC = ", E_TC / O_TC
print *, " E_1e = ", E_1e / O_TC
print *, " E_2e = ", E_2e / O_TC
print *, " E_3e = ", E_3e / O_TC
print *, " O_TC = ", O_TC
call ezfio_set_tc_bi_ortho_tc_gs_energy(E_TC/O_TC)
! ---
! ES
! ---
do k = 2, n_states
E_TC = 0.d0
E_1e = 0.d0
@ -15,7 +70,7 @@ subroutine write_tc_energy()
E_3e = 0.d0
do i = 1, N_det
do j = 1, N_det
call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,i), psi_det(1,1,j), N_int, hmono, htwoe, hthree, htot)
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,i), psi_det(1,1,j), N_int, hmono, htwoe, hthree, htot)
E_TC = E_TC + psi_l_coef_bi_ortho(i,k) * psi_r_coef_bi_ortho(j,k) * htot
E_1e = E_1e + psi_l_coef_bi_ortho(i,k) * psi_r_coef_bi_ortho(j,k) * hmono
E_2e = E_2e + psi_l_coef_bi_ortho(i,k) * psi_r_coef_bi_ortho(j,k) * htwoe
@ -37,6 +92,8 @@ subroutine write_tc_energy()
enddo
deallocate(E_TC_tmp, E_1e_tmp, E_2e_tmp, E_3e_tmp)
end
! ---
@ -52,8 +109,8 @@ subroutine write_tc_var()
SIGMA_TC = 0.d0
do j = 2, N_det
call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,1), psi_det(1,1,j), N_int, hmono, htwoe, hthree, htot_1j)
call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,j), psi_det(1,1,1), N_int, hmono, htwoe, hthree, htot_j1)
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,1), psi_det(1,1,j), N_int, hmono, htwoe, hthree, htot_1j)
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,j), psi_det(1,1,1), N_int, hmono, htwoe, hthree, htot_j1)
SIGMA_TC = SIGMA_TC + htot_1j * htot_j1
enddo
@ -66,3 +123,25 @@ end
! ---
subroutine write_tc_gs_var_HF()
implicit none
integer :: i, j, k
double precision :: hmono, htwoe, hthree, htot
double precision :: SIGMA_TC
SIGMA_TC = 0.d0
do j = 2, N_det
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,j), psi_det(1,1,1), N_int, hmono, htwoe, hthree, htot)
SIGMA_TC = SIGMA_TC + htot * htot
enddo
print *, " SIGMA_TC = ", SIGMA_TC
call ezfio_set_tc_bi_ortho_tc_gs_var(SIGMA_TC)
end
! ---

64
plugins/local/tc_bi_ortho/test_natorb.irp.f
View File

@ -1,64 +0,0 @@
! ---
program test_natorb
BEGIN_DOC
! TODO : Reads psi_det in the EZFIO folder and prints out the left- and right-eigenvectors together with the energy. Saves the left-right wave functions at the end.
END_DOC
implicit none
print *, 'Hello world'
my_grid_becke = .True.
PROVIDE tc_grid1_a tc_grid1_r
my_n_pt_r_grid = tc_grid1_r
my_n_pt_a_grid = tc_grid1_a
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
read_wf = .True.
touch read_wf
call routine()
! call test()
end
! ---
subroutine routine()
implicit none
double precision, allocatable :: fock_diag(:),eigval(:),leigvec(:,:),reigvec(:,:),mat_ref(:,:)
allocate(eigval(mo_num),leigvec(mo_num,mo_num),reigvec(mo_num,mo_num),fock_diag(mo_num),mat_ref(mo_num, mo_num))
double precision, allocatable :: eigval_ref(:),leigvec_ref(:,:),reigvec_ref(:,:)
allocate(eigval_ref(mo_num),leigvec_ref(mo_num,mo_num),reigvec_ref(mo_num,mo_num))
double precision :: thr_deg
integer :: i,n_real,j
print*,'fock_matrix'
do i = 1, mo_num
fock_diag(i) = Fock_matrix_mo(i,i)
print*,i,fock_diag(i)
enddo
thr_deg = 1.d-6
mat_ref = -one_e_dm_mo
print*,'diagonalization by block'
call diag_mat_per_fock_degen(fock_diag,mat_ref,mo_num,thr_deg,leigvec,reigvec,eigval)
call non_hrmt_bieig( mo_num, mat_ref&
, leigvec_ref, reigvec_ref&
, n_real, eigval_ref)
print*,'TEST ***********************************'
double precision :: accu_l, accu_r
do i = 1, mo_num
accu_l = 0.d0
accu_r = 0.d0
do j = 1, mo_num
accu_r += reigvec_ref(j,i) * reigvec(j,i)
accu_l += leigvec_ref(j,i) * leigvec(j,i)
enddo
print*,i
write(*,'(I3,X,100(F16.10,X))')i,eigval(i),eigval_ref(i),accu_l,accu_r
enddo
end

173
plugins/local/tc_bi_ortho/test_normal_order.irp.f
View File

@ -1,173 +0,0 @@
! ---
program test_normal_order
BEGIN_DOC
! TODO : Put the documentation of the program here
END_DOC
implicit none
print *, 'Hello world'
my_grid_becke = .True.
PROVIDE tc_grid1_a tc_grid1_r
my_n_pt_r_grid = tc_grid1_r
my_n_pt_a_grid = tc_grid1_a
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
read_wf = .True.
touch read_wf
call provide_all_three_ints_bi_ortho()
call test()
end
! ---
subroutine test
implicit none
use bitmasks ! you need to include the bitmasks_module.f90 features
integer :: h1,h2,p1,p2,s1,s2,i_ok,degree,Ne(2)
integer :: exc(0:2,2,2)
integer(bit_kind), allocatable :: det_i(:,:)
double precision :: hmono,htwoe,hthree,htilde_ij,accu,phase,normal,hthree_tmp
integer, allocatable :: occ(:,:)
allocate( occ(N_int*bit_kind_size,2) )
call bitstring_to_list_ab(ref_bitmask, occ, Ne, N_int)
allocate(det_i(N_int,2))
s1 = 1
s2 = 2
accu = 0.d0
do h1 = 1, elec_beta_num
do p1 = elec_alpha_num+1, mo_num
do h2 = 1, elec_beta_num
do p2 = elec_beta_num+1, mo_num
hthree = 0.d0
det_i = ref_bitmask
s1 = 1
s2 = 2
call do_single_excitation(det_i,h1,p1,s1,i_ok)
if(i_ok.ne.1)cycle
call do_single_excitation(det_i,h2,p2,s2,i_ok)
if(i_ok.ne.1)cycle
call htilde_mu_mat_bi_ortho_slow(det_i,HF_bitmask,N_int,hmono,htwoe,hthree_tmp,htilde_ij)
call get_excitation_degree(ref_bitmask,det_i,degree,N_int)
call get_excitation(ref_bitmask,det_i,exc,degree,phase,N_int)
hthree_tmp *= phase
hthree += 0.5d0 * hthree_tmp
det_i = ref_bitmask
s1 = 2
s2 = 1
call do_single_excitation(det_i,h1,p1,s1,i_ok)
if(i_ok.ne.1)cycle
call do_single_excitation(det_i,h2,p2,s2,i_ok)
if(i_ok.ne.1)cycle
call htilde_mu_mat_bi_ortho_slow(det_i,HF_bitmask,N_int,hmono,htwoe,hthree_tmp,htilde_ij)
call get_excitation_degree(ref_bitmask,det_i,degree,N_int)
call get_excitation(ref_bitmask,det_i,exc,degree,phase,N_int)
hthree_tmp *= phase
hthree += 0.5d0 * hthree_tmp
! normal = normal_two_body_bi_orth_ab(p2,h2,p1,h1)
call give_aba_contraction(N_int, h1, h2, p1, p2, Ne, occ, normal)
if(dabs(hthree).lt.1.d-10)cycle
if(dabs(hthree-normal).gt.1.d-10)then
! print*,pp2,pp1,hh2,hh1
print*,p2,p1,h2,h1
print*,hthree,normal,dabs(hthree-normal)
stop
endif
! call three_comp_two_e_elem(det_i,h1,h2,p1,p2,s1,s2,normal)
! normal = eff_2_e_from_3_e_ab(p2,p1,h2,h1)
accu += dabs(hthree-normal)
enddo
enddo
enddo
enddo
print*,'accu opposite spin = ',accu
stop
! p2=6
! p1=5
! h2=2
! h1=1
s1 = 1
s2 = 1
accu = 0.d0
do h1 = 1, elec_alpha_num
do p1 = elec_alpha_num+1, mo_num
do p2 = p1+1, mo_num
do h2 = h1+1, elec_alpha_num
det_i = ref_bitmask
call do_single_excitation(det_i,h1,p1,s1,i_ok)
if(i_ok.ne.1)cycle
call do_single_excitation(det_i,h2,p2,s2,i_ok)
if(i_ok.ne.1)cycle
call htilde_mu_mat_bi_ortho_slow(det_i,ref_bitmask,N_int,hmono,htwoe,hthree,htilde_ij)
call get_excitation_degree(ref_bitmask,det_i,degree,N_int)
call get_excitation(ref_bitmask,det_i,exc,degree,phase,N_int)
integer :: hh1, pp1, hh2, pp2, ss1, ss2
call decode_exc(exc, 2, hh1, pp1, hh2, pp2, ss1, ss2)
hthree *= phase
normal = normal_two_body_bi_orth_aa_bb(p2,h2,p1,h1)
! normal = eff_2_e_from_3_e_aa(p2,p1,h2,h1)
if(dabs(hthree).lt.1.d-10)cycle
if(dabs(hthree-normal).gt.1.d-10)then
print*,pp2,pp1,hh2,hh1
print*,p2,p1,h2,h1
print*,hthree,normal,dabs(hthree-normal)
stop
endif
! print*,hthree,normal,dabs(hthree-normal)
accu += dabs(hthree-normal)
enddo
enddo
enddo
enddo
print*,'accu same spin alpha = ',accu
s1 = 2
s2 = 2
accu = 0.d0
do h1 = 1, elec_beta_num
do p1 = elec_beta_num+1, mo_num
do p2 = p1+1, mo_num
do h2 = h1+1, elec_beta_num
det_i = ref_bitmask
call do_single_excitation(det_i,h1,p1,s1,i_ok)
if(i_ok.ne.1)cycle
call do_single_excitation(det_i,h2,p2,s2,i_ok)
if(i_ok.ne.1)cycle
call htilde_mu_mat_bi_ortho_slow(det_i,ref_bitmask,N_int,hmono,htwoe,hthree,htilde_ij)
call get_excitation_degree(ref_bitmask,det_i,degree,N_int)
call get_excitation(ref_bitmask,det_i,exc,degree,phase,N_int)
call decode_exc(exc, 2, hh1, pp1, hh2, pp2, ss1, ss2)
hthree *= phase
! normal = normal_two_body_bi_orth_aa_bb(p2,h2,p1,h1)
normal = eff_2_e_from_3_e_bb(p2,p1,h2,h1)
if(dabs(hthree).lt.1.d-10)cycle
if(dabs(hthree-normal).gt.1.d-10)then
print*,pp2,pp1,hh2,hh1
print*,p2,p1,h2,h1
print*,hthree,normal,dabs(hthree-normal)
stop
endif
! print*,hthree,normal,dabs(hthree-normal)
accu += dabs(hthree-normal)
enddo
enddo
enddo
enddo
print*,'accu same spin beta = ',accu
end

170
plugins/local/tc_bi_ortho/test_s2_tc.irp.f
View File

@ -1,170 +0,0 @@
! ---
program test_tc
implicit none
my_grid_becke = .True.
PROVIDE tc_grid1_a tc_grid1_r
my_n_pt_r_grid = tc_grid1_r
my_n_pt_a_grid = tc_grid1_a
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
read_wf = .True.
touch read_wf
call provide_all_three_ints_bi_ortho()
call routine_h_triple_left
call routine_h_triple_right
! call routine_test_s2_davidson
end
subroutine routine_h_triple_right
implicit none
logical :: do_right
integer :: sze ,i, N_st, j
double precision :: sij, accu_e, accu_s, accu_e_0, accu_s_0
double precision, allocatable :: v_0_ref(:,:),u_0(:,:),s_0_ref(:,:)
double precision, allocatable :: v_0_new(:,:),s_0_new(:,:)
sze = N_det
N_st = 1
allocate(v_0_ref(N_det,1),u_0(N_det,1),s_0_ref(N_det,1),s_0_new(N_det,1),v_0_new(N_det,1))
print*,'Checking first the Right '
do i = 1, sze
u_0(i,1) = psi_r_coef_bi_ortho(i,1)
enddo
double precision :: wall0,wall1
call wall_time(wall0)
call H_tc_s2_u_0_with_pure_three_omp(v_0_ref,s_0_ref, u_0,N_st,sze)
call wall_time(wall1)
print*,'time for omp',wall1 - wall0
call wall_time(wall0)
call H_tc_s2_u_0_with_pure_three(v_0_new, s_0_new, u_0, N_st, sze)
call wall_time(wall1)
print*,'time serial ',wall1 - wall0
accu_e = 0.d0
accu_s = 0.d0
do i = 1, sze
accu_e += dabs(v_0_ref(i,1) - v_0_new(i,1))
accu_s += dabs(s_0_ref(i,1) - s_0_new(i,1))
enddo
print*,'accu_e = ',accu_e
print*,'accu_s = ',accu_s
end
subroutine routine_h_triple_left
implicit none
logical :: do_right
integer :: sze ,i, N_st, j
double precision :: sij, accu_e, accu_s, accu_e_0, accu_s_0
double precision, allocatable :: v_0_ref(:,:),u_0(:,:),s_0_ref(:,:)
double precision, allocatable :: v_0_new(:,:),s_0_new(:,:)
sze = N_det
N_st = 1
allocate(v_0_ref(N_det,1),u_0(N_det,1),s_0_ref(N_det,1),s_0_new(N_det,1),v_0_new(N_det,1))
print*,'Checking the Left '
do i = 1, sze
u_0(i,1) = psi_l_coef_bi_ortho(i,1)
enddo
double precision :: wall0,wall1
call wall_time(wall0)
call H_tc_s2_dagger_u_0_with_pure_three_omp(v_0_ref,s_0_ref, u_0,N_st,sze)
call wall_time(wall1)
print*,'time for omp',wall1 - wall0
call wall_time(wall0)
call H_tc_s2_dagger_u_0_with_pure_three(v_0_new, s_0_new, u_0, N_st, sze)
call wall_time(wall1)
print*,'time serial ',wall1 - wall0
accu_e = 0.d0
accu_s = 0.d0
do i = 1, sze
accu_e += dabs(v_0_ref(i,1) - v_0_new(i,1))
accu_s += dabs(s_0_ref(i,1) - s_0_new(i,1))
enddo
print*,'accu_e = ',accu_e
print*,'accu_s = ',accu_s
end
subroutine routine_test_s2_davidson
implicit none
double precision, allocatable :: H_jj(:),vec_tmp(:,:), energies(:) , s2(:)
integer :: i,istate
logical :: converged
external H_tc_s2_dagger_u_0_opt
external H_tc_s2_u_0_opt
allocate(H_jj(N_det),vec_tmp(N_det,n_states_diag),energies(n_states_diag), s2(n_states_diag))
do i = 1, N_det
call htilde_mu_mat_bi_ortho_tot_slow(psi_det(1,1,i), psi_det(1,1,i), N_int, H_jj(i))
enddo
! Preparing the left-eigenvector
print*,'Computing the left-eigenvector '
vec_tmp = 0.d0
do istate = 1, N_states
vec_tmp(1:N_det,istate) = psi_l_coef_bi_ortho(1:N_det,istate)
enddo
do istate = N_states+1, n_states_diag
vec_tmp(istate,istate) = 1.d0
enddo
do istate = 1, N_states
leigvec_tc_bi_orth(1:N_det,istate) = vec_tmp(1:N_det,istate)
enddo
integer :: n_it_max
n_it_max = 1
call davidson_hs2_nonsym_b1space(vec_tmp, H_jj, s2, energies, N_det, n_states, n_states_diag, n_it_max, converged, H_tc_s2_dagger_u_0_opt)
double precision, allocatable :: v_0_new(:,:),s_0_new(:,:)
integer :: sze,N_st
logical :: do_right
sze = N_det
N_st = 1
do_right = .False.
allocate(s_0_new(N_det,1),v_0_new(N_det,1))
call H_tc_s2_u_0_nstates_openmp(v_0_new,s_0_new,vec_tmp,N_st,sze, do_right)
double precision :: accu_e_0, accu_s_0
accu_e_0 = 0.d0
accu_s_0 = 0.d0
do i = 1, sze
accu_e_0 += v_0_new(i,1) * vec_tmp(i,1)
accu_s_0 += s_0_new(i,1) * vec_tmp(i,1)
enddo
print*,'energies = ',energies
print*,'s2 = ',s2
print*,'accu_e_0',accu_e_0
print*,'accu_s_0',accu_s_0
! Preparing the right-eigenvector
print*,'Computing the right-eigenvector '
vec_tmp = 0.d0
do istate = 1, N_states
vec_tmp(1:N_det,istate) = psi_r_coef_bi_ortho(1:N_det,istate)
enddo
do istate = N_states+1, n_states_diag
vec_tmp(istate,istate) = 1.d0
enddo
do istate = 1, N_states
leigvec_tc_bi_orth(1:N_det,istate) = vec_tmp(1:N_det,istate)
enddo
n_it_max = 1
call davidson_hs2_nonsym_b1space(vec_tmp, H_jj, s2, energies, N_det, n_states, n_states_diag, n_it_max, converged, H_tc_s2_u_0_opt)
sze = N_det
N_st = 1
do_right = .True.
v_0_new = 0.d0
s_0_new = 0.d0
call H_tc_s2_u_0_nstates_openmp(v_0_new,s_0_new,vec_tmp,N_st,sze, do_right)
accu_e_0 = 0.d0
accu_s_0 = 0.d0
do i = 1, sze
accu_e_0 += v_0_new(i,1) * vec_tmp(i,1)
accu_s_0 += s_0_new(i,1) * vec_tmp(i,1)
enddo
print*,'energies = ',energies
print*,'s2 = ',s2
print*,'accu_e_0',accu_e_0
print*,'accu_s_0',accu_s_0
end

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