diff --git a/scripts/create_test_ref.sh b/scripts/create_test_ref.sh index 1c7e803c..413ff9e8 100755 --- a/scripts/create_test_ref.sh +++ b/scripts/create_test_ref.sh @@ -40,7 +40,14 @@ printf "Running tests...." for dir in ${QPACKAGE_ROOT}/data/inputs/*.ezfio do printf " '%s' : {\n " $(basename ${dir}) - ./${TEST_EXE} ${dir} | sed "s/\([^ ]*\) *\(:\) *\([^ ]*\)/'\1' : \3,/g" + OMP_NUM_THREADS=1 python << EOF +import subprocess +lines = subprocess.check_output("./${TEST_EXE} ${dir}", shell=True) +for line in lines.splitlines(): + buffer = line.split(':') + print "'%s' : %s,"%(buffer[0].strip(), buffer[1].strip()) +EOF +# sed "s/ \(.*\) *\(:\) *\([^ ]*\)/'\1' : \3,/g" printf " },\n" done >> ${REF_FILE} printf "}\n" >> ${REF_FILE} diff --git a/scripts/run_tests.py b/scripts/run_tests.py index a3df65ac..c00ff4e6 100755 --- a/scripts/run_tests.py +++ b/scripts/run_tests.py @@ -1,16 +1,22 @@ #!/usr/bin/python import sys,os +import subprocess + +DEBUG=False + def run_test(test_name,inp): command = './'+test_name+" ${QPACKAGE_ROOT}/data/inputs/"+inp - result = subprocess.check_output(command, shell=True) + try: + result = subprocess.check_output(command, shell=True) + except: + result = sys.exc_info()[0] return result if __name__ == '__main__': import unittest - import subprocess from math import * from multiprocessing import Pool @@ -21,7 +27,7 @@ if __name__ == '__main__': nproc = int(subprocess.check_output("cat /proc/cpuinfo | grep processor | wc -l", shell=True)) except: nproc=4 - + testfiles = [] for f in os.listdir(os.getcwd()): if f.endswith('.irp.f'): @@ -33,7 +39,7 @@ if __name__ == '__main__': template = """ class $test(unittest.TestCase): - default_precision = 1.e-10 + default_precision = 10 execfile('$test.ref') @@ -41,12 +47,16 @@ class $test(unittest.TestCase): tasks = {} def setUp(self): + if DEBUG: return for d in self.data.keys(): if d not in self.tasks: self.tasks[d] = pool.apply_async(run_test, [self.name, d]) def _test_input(self,inp): - output = self.tasks[inp].get() + if DEBUG: + output = run_test(self.name,inp) + else: + output = self.tasks[inp].get() for line in output.splitlines(): buffer = line.split(':') if len(buffer) == 1: @@ -59,7 +69,8 @@ class $test(unittest.TestCase): precision = self.default_precision if type(r) == float: self.assertAlmostEqual(self.data[inp][l], r, - places=abs(int(log10(precision*max(abs(self.data[inp][l]),1.e-12)))), msg=None) + places=precision, msg=None) + #places=abs(int(log10(precision*max(abs(self.data[inp][l]),1.e-12)))), msg=None) else: self.assertEqual(self.data[inp][l], r, msg=None) diff --git a/src/Hartree_Fock/README.rst b/src/Hartree_Fock/README.rst new file mode 100644 index 00000000..b8981dd0 --- /dev/null +++ b/src/Hartree_Fock/README.rst @@ -0,0 +1,17 @@ +Needed Modules +============== + +.. Do not edit this section. It was auto-generated from the +.. NEEDED_MODULES file. + +* `AOs `_ +* `BiInts `_ +* `Bitmask `_ +* `Electrons `_ +* `Ezfio_files `_ +* `MonoInts `_ +* `MOs `_ +* `Nuclei `_ +* `Output `_ +* `Utils `_ + diff --git a/src/MOs/utils.irp.f b/src/MOs/utils.irp.f index 315b9792..50d9b411 100644 --- a/src/MOs/utils.irp.f +++ b/src/MOs/utils.irp.f @@ -44,5 +44,5 @@ subroutine mo_as_eigvectors_of_mo_matrix(matrix,n,m,label) deallocate(mo_coef_new,R,eigvalues) mo_label = label - SOFT_TOUCH mo_coef + SOFT_TOUCH mo_coef mo_label end diff --git a/src/Makefile.common b/src/Makefile.common index a103494c..4c2b2b2b 100644 --- a/src/Makefile.common +++ b/src/Makefile.common @@ -124,7 +124,7 @@ Makefile.depend: Makefile include irpf90.make test: - make -j 1 -C tests + DEBUG=1 make -j 1 -C tests # Dummy rule to enable to force recompilation FORCE: diff --git a/src/MonoInts/ASSUMPTIONS.rst b/src/MonoInts/ASSUMPTIONS.rst new file mode 100644 index 00000000..e69de29b diff --git a/src/MonoInts/Makefile b/src/MonoInts/Makefile new file mode 100644 index 00000000..b2ea1de1 --- /dev/null +++ b/src/MonoInts/Makefile @@ -0,0 +1,8 @@ +default: all + +# Define here all new external source files and objects.Don't forget to prefix the +# object files with IRPF90_temp/ +SRC= +OBJ= + +include $(QPACKAGE_ROOT)/src/Makefile.common diff --git a/src/MonoInts/NEEDED_MODULES b/src/MonoInts/NEEDED_MODULES new file mode 100644 index 00000000..56587081 --- /dev/null +++ b/src/MonoInts/NEEDED_MODULES @@ -0,0 +1 @@ +AOs Ezfio_files MOs Nuclei Output Utils diff --git a/src/MonoInts/README.rst b/src/MonoInts/README.rst new file mode 100644 index 00000000..3ac02cb3 --- /dev/null +++ b/src/MonoInts/README.rst @@ -0,0 +1,13 @@ +Needed Modules +============== + +.. Do not edit this section. It was auto-generated from the +.. NEEDED_MODULES file. + +* `AOs `_ +* `Ezfio_files `_ +* `MOs `_ +* `Nuclei `_ +* `Output `_ +* `Utils `_ + diff --git a/src/MonoInts/ao_mono_ints.irp.f b/src/MonoInts/ao_mono_ints.irp.f new file mode 100644 index 00000000..f77924d3 --- /dev/null +++ b/src/MonoInts/ao_mono_ints.irp.f @@ -0,0 +1,121 @@ + BEGIN_PROVIDER [ double precision, ao_overlap,(ao_num_align,ao_num) ] +&BEGIN_PROVIDER [ double precision, ao_overlap_x,(ao_num_align,ao_num) ] +&BEGIN_PROVIDER [ double precision, ao_overlap_y,(ao_num_align,ao_num) ] +&BEGIN_PROVIDER [ double precision, ao_overlap_z,(ao_num_align,ao_num) ] + implicit none + BEGIN_DOC +! Overlap between atomic basis functions: +! :math:`\int \chi_i(r) \chi_j(r) dr)` + END_DOC + integer :: i,j,n,l + double precision :: f + integer :: dim1 + double precision :: overlap, overlap_x, overlap_y, overlap_z + double precision :: alpha, beta, c + double precision :: A_center(3), B_center(3) + integer :: power_A(3), power_B(3) + dim1=100 + !$OMP PARALLEL DO SCHEDULE(GUIDED) & + !$OMP DEFAULT(NONE) & + !$OMP PRIVATE(A_center,B_center,power_A,power_B,& + !$OMP overlap_x,overlap_y, overlap_z, overlap, & + !$OMP alpha, beta,i,j,c) & + !$OMP SHARED(nucl_coord,ao_power,ao_prim_num, & + !$OMP ao_overlap_x,ao_overlap_y,ao_overlap_z,ao_overlap,ao_num,ao_coef_transp,ao_nucl, & + !$OMP ao_expo_transp,dim1) + do j=1,ao_num + A_center(1) = nucl_coord( ao_nucl(j), 1 ) + A_center(2) = nucl_coord( ao_nucl(j), 2 ) + A_center(3) = nucl_coord( ao_nucl(j), 3 ) + power_A(1) = ao_power( j, 1 ) + power_A(2) = ao_power( j, 2 ) + power_A(3) = ao_power( j, 3 ) + !DEC$ VECTOR ALIGNED + !DEC$ VECTOR ALWAYS + do i= 1,ao_num + ao_overlap(i,j)= 0.d0 + ao_overlap_x(i,j)= 0.d0 + ao_overlap_y(i,j)= 0.d0 + ao_overlap_z(i,j)= 0.d0 + B_center(1) = nucl_coord( ao_nucl(i), 1 ) + B_center(2) = nucl_coord( ao_nucl(i), 2 ) + B_center(3) = nucl_coord( ao_nucl(i), 3 ) + power_B(1) = ao_power( i, 1 ) + power_B(2) = ao_power( i, 2 ) + power_B(3) = ao_power( i, 3 ) + do n = 1,ao_prim_num(j) + alpha = ao_expo_transp(n,j) + !DEC$ VECTOR ALIGNED + do l = 1, ao_prim_num(i) + beta = ao_expo_transp(l,i) + call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,overlap_y,overlap_z,overlap,dim1) + c = ao_coef_transp(n,j) * ao_coef_transp(l,i) + ao_overlap(i,j) += c * overlap + ao_overlap_x(i,j) += c * overlap_x + ao_overlap_y(i,j) += c * overlap_y + ao_overlap_z(i,j) += c * overlap_z + enddo + enddo + enddo + enddo + !$OMP END PARALLEL DO +END_PROVIDER + + +BEGIN_PROVIDER [ double precision, ao_overlap_abs,(ao_num_align,ao_num) ] + implicit none + BEGIN_DOC +! Overlap between absolute value of atomic basis functions: +! :math:`\int |\chi_i(r)| |\chi_j(r)| dr)` + END_DOC + integer :: i,j,n,l + double precision :: f + integer :: dim1 + double precision :: overlap, overlap_x, overlap_y, overlap_z + double precision :: alpha, beta + double precision :: A_center(3), B_center(3) + integer :: power_A(3), power_B(3) + double precision :: lower_exp_val, dx + dim1=100 + lower_exp_val = 40.d0 + !$OMP PARALLEL DO SCHEDULE(GUIDED) & + !$OMP DEFAULT(NONE) & + !$OMP PRIVATE(A_center,B_center,power_A,power_B,& + !$OMP overlap_x,overlap_y, overlap_z, overlap, & + !$OMP alpha, beta,i,j,dx) & + !$OMP SHARED(nucl_coord,ao_power,ao_prim_num, & + !$OMP ao_overlap_abs,ao_num,ao_coef_transp,ao_nucl, & + !$OMP ao_expo_transp,dim1,lower_exp_val) + do j=1,ao_num + A_center(1) = nucl_coord( ao_nucl(j), 1 ) + A_center(2) = nucl_coord( ao_nucl(j), 2 ) + A_center(3) = nucl_coord( ao_nucl(j), 3 ) + power_A(1) = ao_power( j, 1 ) + power_A(2) = ao_power( j, 2 ) + power_A(3) = ao_power( j, 3 ) + !DEC$ VECTOR ALIGNED + !DEC$ VECTOR ALWAYS + do i= 1,ao_num + ao_overlap_abs(i,j)= 0.d0 + B_center(1) = nucl_coord( ao_nucl(i), 1 ) + B_center(2) = nucl_coord( ao_nucl(i), 2 ) + B_center(3) = nucl_coord( ao_nucl(i), 3 ) + power_B(1) = ao_power( i, 1 ) + power_B(2) = ao_power( i, 2 ) + power_B(3) = ao_power( i, 3 ) + do n = 1,ao_prim_num(j) + alpha = ao_expo_transp(n,j) + !DEC$ VECTOR ALIGNED + do l = 1, ao_prim_num(i) + beta = ao_expo_transp(l,i) + call overlap_x_abs(A_center(1),B_center(1),alpha,beta,power_A(1),power_B(1),overlap_x,lower_exp_val,dx,dim1) + call overlap_x_abs(A_center(2),B_center(2),alpha,beta,power_A(2),power_B(2),overlap_y,lower_exp_val,dx,dim1) + call overlap_x_abs(A_center(3),B_center(3),alpha,beta,power_A(3),power_B(3),overlap_z,lower_exp_val,dx,dim1) + ao_overlap_abs(i,j) += abs(ao_coef_transp(n,j) * ao_coef_transp(l,i)) * overlap_x * overlap_y * overlap_z + enddo + enddo + enddo + enddo + !$OMP END PARALLEL DO +END_PROVIDER + diff --git a/src/MonoInts/check_orthonormality.irp.f b/src/MonoInts/check_orthonormality.irp.f new file mode 100644 index 00000000..749e74f0 --- /dev/null +++ b/src/MonoInts/check_orthonormality.irp.f @@ -0,0 +1,31 @@ +program check_ortho + implicit none + + call do_print + print *, '--' + print *, '--' + call orthonormalize_mos + call do_print +end + +subroutine do_print + implicit none + integer :: i,j + real :: off_diag, diag + + off_diag = 0. + diag = 0. + do j=1,mo_tot_num + do i=1,mo_tot_num + off_diag += abs(mo_overlap(i,j)) + enddo + diag += abs(mo_overlap(j,j)) + off_diag -= abs(mo_overlap(j,j)) + enddo + print *, 'Diag = ', abs(1.d0-diag/dble(mo_tot_num)) + print *, 'Off-Diag = ', off_diag/(dble(mo_tot_num)**2-dble(mo_tot_num)) + print *, '--' + +end + + diff --git a/src/MonoInts/dimensions.irp.f b/src/MonoInts/dimensions.irp.f new file mode 100644 index 00000000..635e1a0e --- /dev/null +++ b/src/MonoInts/dimensions.irp.f @@ -0,0 +1,16 @@ + BEGIN_PROVIDER [ integer, n_pt_max_integrals ] +&BEGIN_PROVIDER [ integer, n_pt_max_i_x] + implicit none + integer :: n_pt_sup + integer :: prim_power_l_max + include 'constants.F' + prim_power_l_max = maxval(ao_power) + n_pt_max_integrals = 24 * prim_power_l_max + 4 + n_pt_max_i_x = 8 * prim_power_l_max + ASSERT (n_pt_max_i_x-1 <= max_dim) + if (n_pt_max_i_x-1 > max_dim) then + print *, 'Increase max_dim in constants.F to ', n_pt_max_i_x-1 + stop 1 + endif +END_PROVIDER + diff --git a/src/MonoInts/kin_ao_ints.irp.f b/src/MonoInts/kin_ao_ints.irp.f new file mode 100644 index 00000000..444c3880 --- /dev/null +++ b/src/MonoInts/kin_ao_ints.irp.f @@ -0,0 +1,148 @@ + BEGIN_PROVIDER [ double precision, ao_deriv2_x,(ao_num_align,ao_num) ] +&BEGIN_PROVIDER [ double precision, ao_deriv2_y,(ao_num_align,ao_num) ] +&BEGIN_PROVIDER [ double precision, ao_deriv2_z,(ao_num_align,ao_num) ] + implicit none + integer :: i,j,n,l + double precision :: f + integer :: dim1 + double precision :: overlap, overlap_y, overlap_z + double precision :: overlap_x0, overlap_y0, overlap_z0 + double precision :: alpha, beta, c + double precision :: A_center(3), B_center(3) + integer :: power_A(3), power_B(3) + double precision :: d_a_2,d_2 + dim1=100 + BEGIN_DOC + ! second derivatives matrix elements in the ao basis + ! .. math:: + ! + ! {\tt ao_deriv2_x} = \langle \chi_i(x,y,z) \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle + END_DOC + + ! -- Dummy call to provide everything + A_center(:) = 0.d0 + B_center(:) = 1.d0 + alpha = 1.d0 + beta = .1d0 + power_A = 1 + power_B = 0 + call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_y,d_a_2,overlap_z,overlap,dim1) + ! -- + + !$OMP PARALLEL DO SCHEDULE(GUIDED) & + !$OMP DEFAULT(NONE) & + !$OMP PRIVATE(A_center,B_center,power_A,power_B,& + !$OMP overlap_y, overlap_z, overlap, & + !$OMP alpha, beta,i,j,c,d_a_2,d_2,deriv_tmp, & + !$OMP overlap_x0,overlap_y0,overlap_z0) & + !$OMP SHARED(nucl_coord,ao_power,ao_prim_num, & + !$OMP ao_deriv2_x,ao_deriv2_y,ao_deriv2_z,ao_num,ao_coef_transp,ao_nucl, & + !$OMP ao_expo_transp,dim1) + do j=1,ao_num + A_center(1) = nucl_coord( ao_nucl(j), 1 ) + A_center(2) = nucl_coord( ao_nucl(j), 2 ) + A_center(3) = nucl_coord( ao_nucl(j), 3 ) + power_A(1) = ao_power( j, 1 ) + power_A(2) = ao_power( j, 2 ) + power_A(3) = ao_power( j, 3 ) + !DEC$ VECTOR ALIGNED + !DEC$ VECTOR ALWAYS + do i= 1,ao_num + ao_deriv2_x(i,j)= 0.d0 + ao_deriv2_y(i,j)= 0.d0 + ao_deriv2_z(i,j)= 0.d0 + B_center(1) = nucl_coord( ao_nucl(i), 1 ) + B_center(2) = nucl_coord( ao_nucl(i), 2 ) + B_center(3) = nucl_coord( ao_nucl(i), 3 ) + power_B(1) = ao_power( i, 1 ) + power_B(2) = ao_power( i, 2 ) + power_B(3) = ao_power( i, 3 ) + do n = 1,ao_prim_num(j) + alpha = ao_expo_transp(n,j) + !DEC$ VECTOR ALIGNED + do l = 1, ao_prim_num(i) + beta = ao_expo_transp(l,i) + call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_x0,overlap_y0,overlap_z0,overlap,dim1) + c = ao_coef_transp(n,j) * ao_coef_transp(l,i) +! if (abs(c) < 1.d-8) then +! cycle +! endif + + power_A(1) = power_A(1)-2 + if (power_A(1)>-1) then + call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,d_a_2,overlap_y,overlap_z,overlap,dim1) + else + d_a_2 = 0.d0 + endif + power_A(1) = power_A(1)+4 + call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,d_2,overlap_y,overlap_z,overlap,dim1) + power_A(1) = power_A(1)-2 + + double precision :: deriv_tmp + deriv_tmp = (-2.d0 * alpha * (2.d0 * power_A(1) +1.d0) * overlap_x0 & + +power_A(1) * (power_A(1)-1.d0) * d_a_2 & + +4.d0 * alpha * alpha * d_2 )*overlap_y0*overlap_z0 + + ao_deriv2_x(i,j) += c*deriv_tmp + power_A(2) = power_A(2)-2 + if (power_A(2)>-1) then + call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_y,d_a_2,overlap_z,overlap,dim1) + else + d_a_2 = 0.d0 + endif + power_A(2) = power_A(2)+4 + call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_y,d_2,overlap_z,overlap,dim1) + power_A(2) = power_A(2)-2 + + deriv_tmp = (-2.d0 * alpha * (2.d0 * power_A(2) +1.d0 ) * overlap_y0 & + +power_A(2) * (power_A(2)-1.d0) * d_a_2 & + +4.d0 * alpha * alpha * d_2 )*overlap_x0*overlap_z0 + ao_deriv2_y(i,j) += c*deriv_tmp + + power_A(3) = power_A(3)-2 + if (power_A(3)>-1) then + call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_y,overlap_z,d_a_2,overlap,dim1) + else + d_a_2 = 0.d0 + endif + power_A(3) = power_A(3)+4 + call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_y,overlap_z,d_2,overlap,dim1) + power_A(3) = power_A(3)-2 + + deriv_tmp = (-2.d0 * alpha * (2.d0 * power_A(3) +1.d0 ) * overlap_z0 & + +power_A(3) * (power_A(3)-1.d0) * d_a_2 & + +4.d0 * alpha * alpha * d_2 )*overlap_x0*overlap_y0 + ao_deriv2_z(i,j) += c*deriv_tmp + + enddo + enddo + enddo + enddo + !$OMP END PARALLEL DO + +END_PROVIDER + +BEGIN_PROVIDER [double precision, ao_kinetic_integral, (ao_num_align,ao_num)] + implicit none + BEGIN_DOC + ! array of the priminitve basis kinetic integrals + ! \langle \chi_i |\hat{T}| \chi_j \rangle + END_DOC + integer :: i,j,k,l + + !$OMP PARALLEL DO DEFAULT(NONE) & + !$OMP PRIVATE(i,j) & + !$OMP SHARED(ao_num, ao_num_align, ao_kinetic_integral,ao_deriv2_x,ao_deriv2_y,ao_deriv2_z) + do j = 1, ao_num + !DEC$ VECTOR ALWAYS + !DEC$ VECTOR ALIGNED + do i = 1, ao_num + ao_kinetic_integral(i,j) = -0.5d0 * (ao_deriv2_x(i,j) + ao_deriv2_y(i,j) + ao_deriv2_z(i,j) ) + enddo + do i = ao_num +1,ao_num_align + ao_kinetic_integral(i,j) = 0.d0 + enddo + enddo + !$OMP END PARALLEL DO +END_PROVIDER + diff --git a/src/MonoInts/kin_mo_ints.irp.f b/src/MonoInts/kin_mo_ints.irp.f new file mode 100644 index 00000000..2bcbd5df --- /dev/null +++ b/src/MonoInts/kin_mo_ints.irp.f @@ -0,0 +1,25 @@ + BEGIN_PROVIDER [double precision, mo_kinetic_integral, (mo_tot_num_align,mo_tot_num)] + implicit none + integer :: i1,j1,i,j + double precision :: c_i1 + + mo_kinetic_integral = 0.d0 + !$OMP PARALLEL DO DEFAULT(none) & + !$OMP PRIVATE(i,j,i1,j1,c_i1) & + !$OMP SHARED(mo_tot_num,ao_num,mo_coef,ao_Kinetic_integral, & + !$OMP mo_kinetic_integral) + do i = 1,mo_tot_num + do j = 1,mo_tot_num + do i1 = 1,ao_num + c_i1 = mo_coef(i1,i) + !DIR$ VECTOR ALIGNED + do j1 = 1,ao_num + mo_kinetic_integral(j,i) = mo_kinetic_integral(j,i) + c_i1*mo_coef(j1,j) *& + ao_Kinetic_integral(j1,i1) + enddo + enddo + enddo + enddo + !$OMP END PARALLEL DO +END_PROVIDER + diff --git a/src/MonoInts/mo_mono_ints.irp.f b/src/MonoInts/mo_mono_ints.irp.f new file mode 100644 index 00000000..956c6454 --- /dev/null +++ b/src/MonoInts/mo_mono_ints.irp.f @@ -0,0 +1,47 @@ +BEGIN_PROVIDER [ double precision, mo_overlap,(mo_tot_num_align,mo_tot_num)] + implicit none + integer :: i,j,n,l + double precision :: f + integer :: lmax + lmax = iand(ao_num,-4) + !$OMP PARALLEL DO SCHEDULE(STATIC) DEFAULT(NONE) & + !$OMP PRIVATE(i,j,n,l) & + !$OMP SHARED(mo_overlap,mo_coef,ao_overlap, & + !$OMP mo_tot_num,ao_num,lmax) + do j=1,mo_tot_num + do i= 1,mo_tot_num + mo_overlap(i,j) = 0.d0 + do n = 1, lmax,4 + !DIR$ VECTOR ALIGNED + do l = 1, ao_num + mo_overlap(i,j) = mo_overlap(i,j) + mo_coef(l,i) * & + ( mo_coef(n ,j) * ao_overlap(l,n ) & + + mo_coef(n+1,j) * ao_overlap(l,n+1) & + + mo_coef(n+2,j) * ao_overlap(l,n+2) & + + mo_coef(n+3,j) * ao_overlap(l,n+3) ) + enddo + enddo + do n = lmax+1, ao_num + !DIR$ VECTOR ALIGNED + do l = 1, ao_num + mo_overlap(i,j) = mo_overlap(i,j) + mo_coef(n,j) * mo_coef(l,i) * ao_overlap(l,n) + enddo + enddo + enddo + enddo + !$OMP END PARALLEL DO +END_PROVIDER + +BEGIN_PROVIDER [ double precision, mo_mono_elec_integral,(mo_tot_num_align,mo_tot_num)] + implicit none + integer :: i,j,n,l + BEGIN_DOC + ! array of the mono electronic hamiltonian on the MOs basis + ! : sum of the kinetic and nuclear electronic potential + END_DOC + do i = 1, mo_tot_num + do j = 1, mo_tot_num + mo_mono_elec_integral(i,j) = mo_nucl_elec_integral(i,j) + mo_kinetic_integral(i,j) + enddo + enddo +END_PROVIDER diff --git a/src/MonoInts/orthonormalize.irp.f b/src/MonoInts/orthonormalize.irp.f new file mode 100644 index 00000000..23956eef --- /dev/null +++ b/src/MonoInts/orthonormalize.irp.f @@ -0,0 +1,11 @@ +subroutine orthonormalize_mos + implicit none + integer :: m,p,s + m = size(mo_coef,1) + p = size(mo_overlap,1) + call ortho_lowdin(mo_overlap,p,mo_tot_num,mo_coef,m,ao_num) + mo_label = 'Orthonormalized' + SOFT_TOUCH mo_coef mo_label +end + + diff --git a/src/MonoInts/pot_ao_ints.irp.f b/src/MonoInts/pot_ao_ints.irp.f new file mode 100644 index 00000000..3aedeebc --- /dev/null +++ b/src/MonoInts/pot_ao_ints.irp.f @@ -0,0 +1,520 @@ + BEGIN_PROVIDER [ double precision, ao_nucl_elec_integral, (ao_num_align,ao_num)] + BEGIN_DOC +! interaction nuclear electron + END_DOC + implicit none + double precision :: alpha, beta, gama, delta + integer :: i_c,num_A,num_B + double precision :: A_center(3),B_center(3),C_center(3) + integer :: power_A(3),power_B(3) + integer :: i,j,k,l,n_pt_in,m + double precision ::overlap_x,overlap_y,overlap_z,overlap,dx,NAI_pol_mult + integer :: nucl_numC + ! Important for OpenMP + PROVIDE all_utils + + ao_nucl_elec_integral = 0.d0 + + ! -- Dummy run to provide everything called by NAI_pol_mult + !power_A(:)= ao_power(1,:) + !A_center(:) = nucl_coord(1,:) + !B_center(:) = nucl_coord(1,:)+0.5d0 + !C_center(:) = 0.5d0*(B_center(:)-A_center(:)) + !alpha = 1.d0 + !beta = 0.1d0 + !Z = 1.d0 + !n_pt_in = n_pt_max_integrals + !c = NAI_pol_mult(A_center,B_center,power_A,power_A,alpha,beta,C_center,n_pt_in) + !c = NAI_pol_mult(A_center,A_center,power_A,power_A,alpha,beta,C_center,n_pt_in) + !c = NAI_pol_mult(A_center,A_center,power_A,power_A,alpha,beta,A_center,n_pt_in) + ! -- + + !$OMP PARALLEL & + !$OMP DEFAULT (NONE) & + !$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B, & + !$OMP num_A,num_B,Z,c,n_pt_in) & + !$OMP SHARED (ao_num,ao_prim_num,ao_expo_transp,ao_power,ao_nucl,nucl_coord,ao_coef_transp, & + !$OMP n_pt_max_integrals,ao_nucl_elec_integral,nucl_num,nucl_charge) + n_pt_in = n_pt_max_integrals + !$OMP DO SCHEDULE (guided) + do j = 1, ao_num + power_A(1)= ao_power(j,1) + power_A(2)= ao_power(j,2) + power_A(3)= ao_power(j,3) + num_A = ao_nucl(j) + A_center(1) = nucl_coord(num_A,1) + A_center(2) = nucl_coord(num_A,2) + A_center(3) = nucl_coord(num_A,3) + do i = 1, ao_num + power_B(1)= ao_power(i,1) + power_B(2)= ao_power(i,2) + power_B(3)= ao_power(i,3) + num_B = ao_nucl(i) + B_center(1) = nucl_coord(num_B,1) + B_center(2) = nucl_coord(num_B,2) + B_center(3) = nucl_coord(num_B,3) + do l=1,ao_prim_num(j) + alpha = ao_expo_transp(l,j) + do m=1,ao_prim_num(i) + beta = ao_expo_transp(m,i) + c = 0.d0 + do k = 1, nucl_num + double precision :: Z,c + Z = nucl_charge(k) + C_center(1) = nucl_coord(k,1) + C_center(2) = nucl_coord(k,2) + C_center(3) = nucl_coord(k,3) + c = c+Z*NAI_pol_mult(A_center,B_center,power_A,power_B,alpha,beta,C_center,n_pt_in) + enddo + ao_nucl_elec_integral(i,j) = ao_nucl_elec_integral(i,j) - & + ao_coef_transp(l,j)*ao_coef_transp(m,i)*c + enddo + enddo + enddo + enddo + !$OMP END DO + !$OMP END PARALLEL + +END_PROVIDER + + + +double precision function NAI_pol_mult(A_center,B_center,power_A,power_B,alpha,beta,C_center,n_pt_in) +! function that calculate the folowing integral : +! int{dr} of (x-A_x)^ax (x-B_X)^bx exp(-alpha (x-A_x)^2 - beta (x-B_x)^2 ) 1/(r-R_c) + +implicit none +double precision,intent(in) :: C_center(3),A_center(3),B_center(3),alpha,beta +integer :: power_A(3),power_B(3) +integer :: i,j,k,l,n_pt +double precision :: P_center(3) +double precision :: d(0:n_pt_in),pouet,coeff,rho,dist,const,pouet_2,p,p_inv,factor +double precision :: I_n_special_exact,integrate_bourrin,I_n_bibi +double precision :: V_e_n,const_factor,dist_integral,tmp +include 'constants.F' + if ( (A_center(1)/=B_center(1)).or. & + (A_center(2)/=B_center(2)).or. & + (A_center(3)/=B_center(3)).or. & + (A_center(1)/=C_center(1)).or. & + (A_center(2)/=C_center(2)).or. & + (A_center(3)/=C_center(3))) then + continue + else + NAI_pol_mult = V_e_n(power_A(1),power_A(2),power_A(3),power_B(1),power_B(2),power_B(3),alpha,beta) + return + endif + p = alpha + beta +! print*, "a" + p_inv = 1.d0/p + rho = alpha * beta * p_inv + dist = 0.d0 + dist_integral = 0.d0 + do i = 1, 3 + P_center(i) = (alpha * A_center(i) + beta * B_center(i)) * p_inv + dist += (A_center(i) - B_center(i))*(A_center(i) - B_center(i)) + dist_integral += (P_center(i) - C_center(i))*(P_center(i) - C_center(i)) + enddo + const_factor = dist*rho + const = p * dist_integral + factor = dexp(-const_factor) + coeff = dtwo_pi * factor * p_inv + lmax = 20 + + ! print*, "b" + do i = 0, n_pt_in + d(i) = 0.d0 + enddo + n_pt = 2 * ( (power_A(1) + power_B(1)) +(power_A(2) + power_B(2)) +(power_A(3) + power_B(3)) ) + if (n_pt == 0) then + epsilo = 1.d0 + pouet = rint(0,const) + NAI_pol_mult = coeff * pouet + return + endif + + call give_polynom_mult_center_mono_elec(A_center,B_center,alpha,beta,power_A,power_B,C_center,n_pt_in,d,n_pt_out) + + + if(n_pt_out<0)then + NAI_pol_mult = 0.d0 + return + endif + double precision :: accu,epsilo,rint + integer :: n_pt_in,n_pt_out,lmax + accu = 0.d0 + +! 1/r1 standard attraction integral + epsilo = 1.d0 +! sum of integrals of type : int {t,[0,1]} exp-(rho.(P-Q)^2 * t^2) * t^i + do i =0 ,n_pt_out,2 + accu += d(i) * rint(i/2,const) + enddo + NAI_pol_mult = accu * coeff + +end + + +subroutine give_polynom_mult_center_mono_elec(A_center,B_center,alpha,beta,power_A,power_B,C_center,n_pt_in,d,n_pt_out) +!!!! subroutine that returns the explicit polynom in term of the "t" variable of the following polynomw :: +!!!! I_x1(a_x, d_x,p,q) * I_x1(a_y, d_y,p,q) * I_x1(a_z, d_z,p,q) +!!!! it is for the nuclear electron atraction +implicit none +integer, intent(in) :: n_pt_in +integer,intent(out) :: n_pt_out +double precision, intent(in) :: A_center(3), B_center(3),C_center(3) +double precision, intent(in) :: alpha,beta +integer, intent(in) :: power_A(3), power_B(3) +integer :: a_x,b_x,a_y,b_y,a_z,b_z +double precision :: d(0:n_pt_in) +double precision :: d1(0:n_pt_in) +double precision :: d2(0:n_pt_in) +double precision :: d3(0:n_pt_in) +double precision :: accu, pq_inv, p10_1, p10_2, p01_1, p01_2 +double precision :: p,P_center(3),rho,p_inv,p_inv_2 +!print*,'n_pt_in = ',n_pt_in + accu = 0.d0 +!COMPTEUR irp_rdtsc1 = irp_rdtsc() + ASSERT (n_pt_in > 1) + p = alpha+beta + p_inv = 1.d0/p + p_inv_2 = 0.5d0/p + do i =1, 3 + P_center(i) = (alpha * A_center(i) + beta * B_center(i)) * p_inv + enddo +! print*,'passed the P_center' + + double precision :: R1x(0:2), B01(0:2), R1xp(0:2),R2x(0:2) + R1x(0) = (P_center(1) - A_center(1)) + R1x(1) = 0.d0 + R1x(2) = -(P_center(1) - C_center(1)) + ! R1x = (P_x - A_x) - (P_x - C_x) t^2 + R1xp(0) = (P_center(1) - B_center(1)) + R1xp(1) = 0.d0 + R1xp(2) =-(P_center(1) - C_center(1)) + !R1xp = (P_x - B_x) - (P_x - C_x) t^2 + R2x(0) = p_inv_2 + R2x(1) = 0.d0 + R2x(2) = -p_inv_2 + !R2x = 0.5 / p - 0.5/p t^2 + do i = 0,n_pt_in + d(i) = 0.d0 + enddo + do i = 0,n_pt_in + d1(i) = 0.d0 + enddo + do i = 0,n_pt_in + d2(i) = 0.d0 + enddo + do i = 0,n_pt_in + d3(i) = 0.d0 + enddo + integer :: n_pt1,n_pt2,n_pt3,dim,i + n_pt1 = n_pt_in + n_pt2 = n_pt_in + n_pt3 = n_pt_in + a_x = power_A(1) + b_x = power_B(1) + call I_x1_pol_mult_mono_elec(a_x,b_x,R1x,R1xp,R2x,d1,n_pt1,n_pt_in) +! print*,'passed the first I_x1' + if(n_pt1<0)then + n_pt_out = -1 + do i = 0,n_pt_in + d(i) = 0.d0 + enddo + return + endif + + R1x(0) = (P_center(2) - A_center(2)) + R1x(1) = 0.d0 + R1x(2) = -(P_center(2) - C_center(2)) + ! R1x = (P_x - A_x) - (P_x - C_x) t^2 + R1xp(0) = (P_center(2) - B_center(2)) + R1xp(1) = 0.d0 + R1xp(2) =-(P_center(2) - C_center(2)) + !R1xp = (P_x - B_x) - (P_x - C_x) t^2 + a_y = power_A(2) + b_y = power_B(2) + call I_x1_pol_mult_mono_elec(a_y,b_y,R1x,R1xp,R2x,d2,n_pt2,n_pt_in) +! print*,'passed the second I_x1' + if(n_pt2<0)then + n_pt_out = -1 + do i = 0,n_pt_in + d(i) = 0.d0 + enddo + return + endif + + + R1x(0) = (P_center(3) - A_center(3)) + R1x(1) = 0.d0 + R1x(2) = -(P_center(3) - C_center(3)) + ! R1x = (P_x - A_x) - (P_x - C_x) t^2 + R1xp(0) = (P_center(3) - B_center(3)) + R1xp(1) = 0.d0 + R1xp(2) =-(P_center(3) - C_center(3)) + !R2x = 0.5 / p - 0.5/p t^2 + a_z = power_A(3) + b_z = power_B(3) + +! print*,'a_z = ',a_z +! print*,'b_z = ',b_z + call I_x1_pol_mult_mono_elec(a_z,b_z,R1x,R1xp,R2x,d3,n_pt3,n_pt_in) +! print*,'passed the third I_x1' + if(n_pt3<0)then + n_pt_out = -1 + do i = 0,n_pt_in + d(i) = 0.d0 + enddo + return + endif + integer :: n_pt_tmp + n_pt_tmp = 0 + call multiply_poly(d1,n_pt1,d2,n_pt2,d,n_pt_tmp) + do i = 0,n_pt_tmp + d1(i) = 0.d0 + enddo + n_pt_out = 0 + call multiply_poly(d ,n_pt_tmp ,d3,n_pt3,d1,n_pt_out) + do i = 0, n_pt_out + d(i) = d1(i) + enddo + +end + + +recursive subroutine I_x1_pol_mult_mono_elec(a,c,R1x,R1xp,R2x,d,nd,n_pt_in) +!!!! recursive function involved in the electron nucleus potential + implicit none + integer , intent(in) :: n_pt_in + double precision,intent(inout) :: d(0:n_pt_in) + integer,intent(inout) :: nd + integer, intent(in):: a,c + double precision, intent(in) :: R1x(0:2),R1xp(0:2),R2x(0:2) + include 'constants.F' + double precision :: X(0:max_dim) + double precision :: Y(0:max_dim) + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: X, Y + integer :: nx, ix,dim,iy,ny + dim = n_pt_in +! print*,'a,c = ',a,c +! print*,'nd_in = ',nd + + if( (a==0) .and. (c==0))then +! print*,'coucou !' + nd = 0 + d(0) = 1.d0 + return + elseif( (c<0).or.(nd<0) )then + nd = -1 + return + else if ((a==0).and.(c.ne.0)) then + call I_x2_pol_mult_mono_elec(c,R1x,R1xp,R2x,d,nd,n_pt_in) +! print*,'nd 0,c',nd + else if (a==1) then + nx = nd + do ix=0,n_pt_in + X(ix) = 0.d0 + Y(ix) = 0.d0 + enddo + call I_x2_pol_mult_mono_elec(c-1,R1x,R1xp,R2x,X,nx,n_pt_in) + do ix=0,nx + X(ix) *= c + enddo + call multiply_poly(X,nx,R2x,2,d,nd) + ny=0 + call I_x2_pol_mult_mono_elec(c,R1x,R1xp,R2x,Y,ny,n_pt_in) + call multiply_poly(Y,ny,R1x,2,d,nd) + else + do ix=0,n_pt_in + X(ix) = 0.d0 + Y(ix) = 0.d0 + enddo + nx = 0 + call I_x1_pol_mult_mono_elec(a-2,c,R1x,R1xp,R2x,X,nx,n_pt_in) +! print*,'nx a-2,c= ',nx + do ix=0,nx + X(ix) *= a-1 + enddo + call multiply_poly(X,nx,R2x,2,d,nd) +! print*,'nd out = ',nd + + nx = nd + do ix=0,n_pt_in + X(ix) = 0.d0 + enddo + call I_x1_pol_mult_mono_elec(a-1,c-1,R1x,R1xp,R2x,X,nx,n_pt_in) +! print*,'nx a-1,c-1 = ',nx + do ix=0,nx + X(ix) *= c + enddo + call multiply_poly(X,nx,R2x,2,d,nd) + ny=0 + call I_x1_pol_mult_mono_elec(a-1,c,R1x,R1xp,R2x,Y,ny,n_pt_in) + call multiply_poly(Y,ny,R1x,2,d,nd) + endif +end + +recursive subroutine I_x2_pol_mult_mono_elec(c,R1x,R1xp,R2x,d,nd,dim) + implicit none + integer , intent(in) :: dim + include 'constants.F' + double precision :: d(0:max_dim) + integer,intent(inout) :: nd + integer, intent(in):: c + double precision, intent(in) :: R1x(0:2),R1xp(0:2),R2x(0:2) + integer :: i +!print*,'X2,c = ',c +!print*,'nd_in = ',nd + + if(c==0) then + nd = 0 + d(0) = 1.d0 +! print*,'nd IX2 = ',nd + return + elseif ((nd<0).or.(c<0))then + nd = -1 + return + else + integer :: nx, ix,ny + double precision :: X(0:max_dim),Y(0:max_dim) + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: X, Y + do ix=0,dim + X(ix) = 0.d0 + Y(ix) = 0.d0 + enddo + nx = 0 + call I_x1_pol_mult_mono_elec(0,c-2,R1x,R1xp,R2x,X,nx,dim) +! print*,'nx 0,c-2 = ',nx + do ix=0,nx + X(ix) *= c-1 + enddo + call multiply_poly(X,nx,R2x,2,d,nd) +! print*,'nd = ',nd + ny = 0 + do ix=0,dim + Y(ix) = 0.d0 + enddo + + call I_x1_pol_mult_mono_elec(0,c-1,R1x,R1xp,R2x,Y,ny,dim) +! print*,'ny = ',ny +! do ix=0,ny +! print*,'Y(ix) = ',Y(ix) +! enddo + if(ny.ge.0)then + call multiply_poly(Y,ny,R1xp,2,d,nd) + endif + endif +end + +double precision function V_e_n(a_x,a_y,a_z,b_x,b_y,b_z,alpha,beta) +implicit none +!!! primitve nuclear attraction between the two primitves centered on the same atom :: +!!!! primitive_1 = x**(a_x) y**(a_y) z**(a_z) exp(-alpha * r**2) +!!!! primitive_2 = x**(b_x) y**(b_y) z**(b_z) exp(- beta * r**2) +integer :: a_x,a_y,a_z,b_x,b_y,b_z +double precision :: alpha,beta +double precision :: V_r, V_phi, V_theta +if(iand((a_x+b_x),1)==1.or.iand(a_y+b_y,1)==1.or.iand((a_z+b_z),1)==1)then + V_e_n = 0.d0 +else + V_e_n = V_r(a_x+b_x+a_y+b_y+a_z+b_z+1,alpha+beta) & +& * V_phi(a_x+b_x,a_y+b_y) & +& * V_theta(a_z+b_z,a_x+b_x+a_y+b_y+1) +endif + +end + + +double precision function int_gaus_pol(alpha,n) +!!!! calculate the integral of +!! integral on "x" with boundaries (- infinity; + infinity) of [ x**n exp(-alpha * x**2) ] +implicit none +double precision :: alpha +integer :: n +double precision :: dble_fact +include 'constants.F' + +!if(iand(n,1).eq.1)then +! int_gaus_pol= 0.d0 +!else +! int_gaus_pol = dsqrt(pi/alpha) * dble_fact(n -1)/(alpha+alpha)**(n/2) +!endif + + int_gaus_pol = 0.d0 + if(iand(n,1).eq.0)then + int_gaus_pol = dsqrt(alpha/pi) + double precision :: two_alpha + two_alpha = alpha+alpha + integer :: i + do i=1,n,2 + int_gaus_pol = int_gaus_pol * two_alpha + enddo + int_gaus_pol = dble_fact(n -1) / int_gaus_pol + endif + +end + +double precision function V_r(n,alpha) +!!!! calculate the radial part of the nuclear attraction integral which is the following integral : +!! integral on "r" with boundaries ( 0 ; + infinity) of [ r**n exp(-alpha * r**2) ] +!!! CAUTION :: this function requires the constant sqpi = dsqrt(pi) +implicit none +double precision :: alpha, fact +integer :: n +include 'constants.F' +if(iand(n,1).eq.1)then + V_r = 0.5d0 * fact(ishft(n,-1)) / (alpha ** (ishft(n,-1) + 1)) +else + V_r = sqpi * fact(n) / fact(ishft(n,-1)) * (0.5d0/sqrt(alpha)) ** (n+1) +endif +end + + +double precision function V_phi(n,m) +implicit none +!!!! calculate the angular "phi" part of the nuclear attraction integral wich is the following integral : +!! integral on "phi" with boundaries ( 0 ; 2 pi) of [ cos(phi) **n sin(phi) **m ] +integer :: n,m, i +double precision :: prod, Wallis + prod = 1.d0 + do i = 0,ishft(n,-1)-1 + prod = prod/ (1.d0 + dfloat(m+1)/dfloat(n-i-i-1)) + enddo + V_phi = 4.d0 * prod * Wallis(m) +end + +double precision function V_theta(n,m) +implicit none +!!!! calculate the angular "theta" part of the nuclear attraction integral wich is the following integral : +!! integral on "theta" with boundaries ( 0 ; pi) of [ cos(theta) **n sin(theta) **m ] +integer :: n,m,i +double precision :: Wallis, prod +include 'constants.F' + V_theta = 0.d0 + prod = 1.d0 + do i = 0,ishft(n,-1)-1 + prod = prod / (1.d0 + dfloat(m+1)/dfloat(n-i-i-1)) + enddo + V_theta = (prod+prod) * Wallis(m) +end + + +double precision function Wallis(n) +!!!! calculate the Wallis integral : +!! integral on "theta" with boundaries ( 0 ; pi/2) of [ cos(theta) **n ] +implicit none +double precision :: fact +integer :: n,p +include 'constants.F' +if(iand(n,1).eq.0)then + Wallis = fact(ishft(n,-1)) + Wallis = pi * fact(n) / (dble(ibset(0_8,n)) * (Wallis+Wallis)*Wallis) +else + p = ishft(n,-1) + Wallis = fact(p) + Wallis = dble(ibset(0_8,p+p)) * Wallis*Wallis / fact(p+p+1) +endif + +end + + diff --git a/src/MonoInts/pot_mo_ints.irp.f b/src/MonoInts/pot_mo_ints.irp.f new file mode 100644 index 00000000..fab0583f --- /dev/null +++ b/src/MonoInts/pot_mo_ints.irp.f @@ -0,0 +1,25 @@ +BEGIN_PROVIDER [double precision, mo_nucl_elec_integral, (mo_tot_num_align,mo_tot_num)] + implicit none + integer :: i1,j1,i,j + double precision :: c_i1,c_j1 + + mo_nucl_elec_integral = 0.d0 + !$OMP PARALLEL DO DEFAULT(none) & + !$OMP PRIVATE(i,j,i1,j1,c_j1,c_i1) & + !$OMP SHARED(mo_tot_num,ao_num,mo_coef, & + !$OMP mo_nucl_elec_integral, ao_nucl_elec_integral) + do i = 1, mo_tot_num + do j = 1, mo_tot_num + do i1 = 1,ao_num + c_i1 = mo_coef(i1,i) + do j1 = 1,ao_num + c_j1 = c_i1*mo_coef(j1,j) + mo_nucl_elec_integral(j,i) = mo_nucl_elec_integral(j,i) + & + c_j1 * ao_nucl_elec_integral(j1,i1) + enddo + enddo + enddo + enddo + !$OMP END PARALLEL DO +END_PROVIDER + diff --git a/src/MonoInts/save_ortho_mos.irp.f b/src/MonoInts/save_ortho_mos.irp.f new file mode 100644 index 00000000..86c08991 --- /dev/null +++ b/src/MonoInts/save_ortho_mos.irp.f @@ -0,0 +1,4 @@ +program save_ortho_mos + call orthonormalize_mos + call save_mos +end diff --git a/src/MonoInts/tests/Makefile b/src/MonoInts/tests/Makefile new file mode 100644 index 00000000..a8b1c930 --- /dev/null +++ b/src/MonoInts/tests/Makefile @@ -0,0 +1,29 @@ +IRPF90+= -I tests + +REF_FILES=$(subst %.irp.f, %.ref, $(wildcard *.irp.f)) + +.PHONY: clean executables serial_tests parallel_tests + +all: clean executables serial_tests parallel_tests + +parallel_tests: $(REF_FILES) + @echo ; echo " ---- Running parallel tests ----" ; echo + @OMP_NUM_THREADS=10 ${QPACKAGE_ROOT}/scripts/run_tests.py + +serial_tests: $(REF_FILES) + @echo ; echo " ---- Running serial tests ----" ; echo + @OMP_NUM_THREADS=1 ${QPACKAGE_ROOT}/scripts/run_tests.py + +executables: $(wildcard *.irp.f) veryclean + $(MAKE) -C .. + +%.ref: $(wildcard $(QPACKAGE_ROOT)/data/inputs/*.md5) executables + $(QPACKAGE_ROOT)/scripts/create_test_ref.sh $* + +clean: + $(MAKE) -C .. clean + +veryclean: + $(MAKE) -C .. veryclean + + diff --git a/src/MonoInts/tests/ao_kin.irp.f b/src/MonoInts/tests/ao_kin.irp.f new file mode 100644 index 00000000..1486e2e0 --- /dev/null +++ b/src/MonoInts/tests/ao_kin.irp.f @@ -0,0 +1,12 @@ +program test ao_kin + implicit none + integer :: i, j + do i=1,ao_num + do j=1,i + if (abs(ao_kinetic_integral(i,j)) > 1.d-9) then + print '(I4,A,I4,2x,A, 2x,e16.8)' , i,',',j, ' : ', ao_kinetic_integral(i,j) + endif + enddo + enddo +end + diff --git a/src/MonoInts/tests/ao_kin.ref b/src/MonoInts/tests/ao_kin.ref new file mode 100644 index 00000000..e80ba6a4 --- /dev/null +++ b/src/MonoInts/tests/ao_kin.ref @@ -0,0 +1,50554 @@ +data = { + 'AlCl.ezfio' : { + '1, 1' : 0.79160458E+02, +'2, 1' : -0.41598774E+01, +'2, 2' : 0.31927655E+01, +'3, 1' : -0.33548146E+00, +'3, 2' : -0.47283500E+00, +'3, 3' : 0.36511170E+00, +'4, 1' : 0.59232902E-02, +'4, 2' : 0.44713339E-01, +'4, 3' : 0.11736902E+00, +'4, 4' : 0.97095000E-01, +'5, 5' : 0.99491604E+01, +'6, 6' : 0.99491604E+01, +'7, 7' : 0.99491604E+01, +'8, 5' : 0.15289175E+00, +'8, 8' : 0.54028493E+00, +'9, 6' : 0.15289175E+00, +'9, 9' : 0.54028493E+00, +'10, 7' : 0.15289175E+00, +'10, 10' : 0.54028493E+00, +'11, 5' : 0.19851844E-01, +'11, 8' : 0.14534679E+00, +'11, 11' : 0.14965000E+00, +'12, 6' : 0.19851844E-01, +'12, 9' : 0.14534679E+00, +'12, 12' : 0.14965000E+00, +'13, 7' : 0.19851844E-01, +'13, 10' : 0.14534679E+00, +'13, 13' : 0.14965000E+00, +'14, 1' : -0.28329677E-01, +'14, 2' : -0.13346485E+00, +'14, 3' : 0.11672312E+00, +'14, 4' : 0.78158052E-01, +'14, 14' : 0.40950000E+00, +'15, 1' : -0.28329677E-01, +'15, 2' : -0.13346485E+00, +'15, 3' : 0.11672312E+00, +'15, 4' : 0.78158052E-01, +'15, 14' : -0.31500000E-01, +'15, 15' : 0.40950000E+00, +'16, 1' : -0.28329677E-01, +'16, 2' : -0.13346485E+00, +'16, 3' : 0.11672312E+00, +'16, 4' : 0.78158052E-01, +'16, 14' : -0.31500000E-01, +'16, 15' : -0.31500000E-01, +'16, 16' : 0.40950000E+00, +'17, 17' : 0.22050000E+00, +'18, 18' : 0.22050000E+00, +'19, 19' : 0.22050000E+00, +'20, 3' : -0.12950600E-02, +'20, 4' : 0.36673603E-03, +'20, 10' : -0.22577653E-02, +'20, 13' : 0.25255975E-02, +'20, 14' : 0.92324325E-03, +'20, 15' : -0.83676603E-03, +'20, 16' : -0.83676603E-03, +'20, 20' : 0.13666782E+03, +'21, 2' : -0.75206749E-05, +'21, 3' : -0.85573128E-02, +'21, 4' : 0.26953769E-02, +'21, 7' : -0.82141627E-04, +'21, 10' : -0.13013607E-01, +'21, 13' : 0.17618686E-01, +'21, 14' : 0.11010755E-01, +'21, 15' : -0.63536933E-02, +'21, 16' : -0.63536933E-02, +'21, 20' : -0.75291988E+01, +'21, 21' : 0.64116596E+01, +'22, 1' : -0.21192572E-03, +'22, 2' : -0.52537391E-02, +'22, 3' : -0.15901602E-01, +'22, 4' : 0.12244277E-01, +'22, 7' : -0.87141808E-02, +'22, 10' : 0.34448899E-02, +'22, 13' : 0.61607713E-01, +'22, 14' : 0.87144984E-01, +'22, 15' : -0.26148827E-01, +'22, 16' : -0.26148827E-01, +'22, 20' : -0.59405484E+00, +'22, 21' : -0.16992921E+01, +'22, 22' : 0.14296619E+01, +'23, 1' : -0.18060035E-02, +'23, 2' : -0.12782307E-01, +'23, 3' : 0.25887996E-02, +'23, 4' : 0.23558941E-01, +'23, 7' : -0.29693972E-02, +'23, 10' : 0.52074344E-01, +'23, 13' : 0.87878243E-01, +'23, 14' : 0.11095375E+00, +'23, 15' : -0.24749007E-01, +'23, 16' : -0.24749007E-01, +'23, 20' : 0.26731850E-01, +'23, 21' : 0.16832280E+00, +'23, 22' : 0.34056672E+00, +'23, 23' : 0.29070000E+00, +'24, 5' : -0.15861918E-04, +'24, 8' : -0.13215776E-02, +'24, 11' : 0.18685831E-02, +'24, 17' : 0.19214339E-02, +'24, 24' : 0.20660416E+02, +'25, 6' : -0.15861918E-04, +'25, 9' : -0.13215776E-02, +'25, 12' : 0.18685831E-02, +'25, 18' : 0.19214339E-02, +'25, 25' : 0.20660416E+02, +'26, 2' : 0.46793725E-04, +'26, 3' : 0.10289857E-02, +'26, 4' : -0.20277878E-02, +'26, 7' : 0.27729023E-03, +'26, 10' : -0.37034384E-02, +'26, 13' : -0.42532134E-02, +'26, 14' : -0.25568526E-01, +'26, 15' : 0.37788543E-02, +'26, 16' : 0.37788543E-02, +'26, 26' : 0.20660416E+02, +'27, 5' : -0.21172266E-02, +'27, 8' : -0.14167549E-02, +'27, 11' : 0.18054770E-01, +'27, 17' : 0.30648482E-01, +'27, 24' : 0.59287908E+00, +'27, 27' : 0.15337068E+01, +'28, 6' : -0.21172266E-02, +'28, 9' : -0.14167549E-02, +'28, 12' : 0.18054770E-01, +'28, 18' : 0.30648482E-01, +'28, 25' : 0.59287908E+00, 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0.10378333E+01, +'35, 1' : -0.24888283E-03, +'35, 2' : -0.54448239E-02, +'35, 3' : -0.33617860E-01, +'35, 4' : 0.83631118E-02, +'35, 7' : -0.72712740E-02, +'35, 10' : -0.31563604E-01, +'35, 13' : 0.78468580E-01, +'35, 14' : 0.12847239E-01, +'35, 15' : -0.30232838E-01, +'35, 16' : -0.89509793E-02, +'35, 20' : -0.10151573E+00, +'35, 21' : -0.34551235E+00, +'35, 22' : 0.36457368E+00, +'35, 23' : 0.19306598E+00, +'35, 33' : -0.79833333E-01, +'35, 34' : -0.79833333E-01, +'35, 35' : 0.10378333E+01, +'36, 5' : 0.66929075E-02, +'36, 8' : -0.30409035E-01, +'36, 11' : -0.27346869E-01, +'36, 17' : -0.84944635E-01, +'36, 36' : 0.55883333E+00, +'37, 6' : 0.66929075E-02, +'37, 9' : -0.30409035E-01, +'37, 12' : -0.27346869E-01, +'37, 18' : -0.84944635E-01, +'37, 37' : 0.55883333E+00, +'38, 19' : 0.10640929E-01, +'38, 38' : 0.55883333E+00, + }, +} diff --git a/src/MonoInts/tests/ao_mono.irp.f b/src/MonoInts/tests/ao_mono.irp.f new file mode 100644 index 00000000..4d585a4f --- /dev/null +++ b/src/MonoInts/tests/ao_mono.irp.f @@ -0,0 +1,12 @@ +program test ao_mono + implicit none + integer :: i, j + do i=1,ao_num + do j=1,i + if (abs(ao_overlap(i,j)) > 1.d-9) then + print '(I4,A,I4,2x,A, 2x,e16.8)' , i,',',j, ' : ', ao_overlap(i,j) + endif + enddo + enddo +end + diff --git a/src/MonoInts/tests/ao_mono.ref b/src/MonoInts/tests/ao_mono.ref new file mode 100644 index 00000000..2de1f8fa --- /dev/null +++ b/src/MonoInts/tests/ao_mono.ref @@ -0,0 +1,49142 @@ +data = { + 'AlCl.ezfio' : { + '1, 1' : 0.10000000E+01, +'2, 1' : 0.25361631E+00, +'2, 2' : 0.10000000E+01, +'3, 1' : -0.16585501E-01, +'3, 2' : 0.19729420E+00, +'3, 3' : 0.10000000E+01, +'4, 1' : 0.30628368E-01, +'4, 2' : 0.24054536E+00, +'4, 3' : 0.85580952E+00, +'4, 4' : 0.10000000E+01, +'5, 5' : 0.10000000E+01, +'6, 6' : 0.10000000E+01, +'7, 7' : 0.10000000E+01, +'8, 5' : 0.26300978E+00, +'8, 8' : 0.10000000E+01, +'9, 6' : 0.26300978E+00, +'9, 9' : 0.10000000E+01, +'10, 7' : 0.26300978E+00, +'10, 10' : 0.10000000E+01, +'11, 5' : 0.69338135E-01, +'11, 8' : 0.62285807E+00, +'11, 11' : 0.10000000E+01, +'12, 6' : 0.69338135E-01, +'12, 9' : 0.62285807E+00, +'12, 12' : 0.10000000E+01, +'13, 7' : 0.69338135E-01, +'13, 10' : 0.62285807E+00, +'13, 13' : 0.10000000E+01, +'14, 1' : 0.91082553E-03, +'14, 2' : 0.62373394E-01, +'14, 3' : 0.65138459E+00, +'14, 4' : 0.70020011E+00, +'14, 14' : 0.10000000E+01, +'15, 1' : 0.91082553E-03, +'15, 2' : 0.62373394E-01, +'15, 3' : 0.65138459E+00, +'15, 4' : 0.70020011E+00, +'15, 14' : 0.33333333E+00, +'15, 15' : 0.10000000E+01, +'16, 1' : 0.91082553E-03, +'16, 2' : 0.62373394E-01, +'16, 3' : 0.65138459E+00, +'16, 4' : 0.70020011E+00, +'16, 14' : 0.33333333E+00, +'16, 15' : 0.33333333E+00, +'16, 16' : 0.10000000E+01, +'17, 17' : 0.33333333E+00, +'18, 18' : 0.33333333E+00, +'19, 19' : 0.33333333E+00, +'20, 3' : 0.25948444E-02, +'20, 4' : 0.69012964E-02, +'20, 10' : 0.53649624E-02, +'20, 13' : 0.14160140E-01, +'20, 14' : 0.13957188E-01, +'20, 15' : 0.15971045E-04, +'20, 16' : 0.15971045E-04, +'20, 20' : 0.10000000E+01, +'21, 2' : 0.38609456E-06, +'21, 3' : 0.19961734E-01, +'21, 4' : 0.49290687E-01, +'21, 7' : 0.63538086E-05, +'21, 10' : 0.40700828E-01, +'21, 13' : 0.99348440E-01, +'21, 14' : 0.99142715E-01, +'21, 15' : 0.10119498E-02, +'21, 16' : 0.10119498E-02, +'21, 20' : 0.27630611E+00, +'21, 21' : 0.10000000E+01, +'22, 1' : 0.28635597E-04, +'22, 2' : 0.14142807E-02, +'22, 3' : 0.10838653E+00, +'22, 4' : 0.19859693E+00, +'22, 7' : 0.33187157E-02, +'22, 10' : 0.19547415E+00, +'22, 13' : 0.36118163E+00, +'22, 14' : 0.35808284E+00, +'22, 15' : 0.28247579E-01, +'22, 16' : 0.28247579E-01, +'22, 20' : -0.48374503E-01, +'22, 21' : 0.17857054E+00, +'22, 22' : 0.10000000E+01, +'23, 1' : 0.27322129E-02, +'23, 2' : 0.27159316E-01, +'23, 3' : 0.22917711E+00, +'23, 4' : 0.35594217E+00, +'23, 7' : 0.24954659E-01, +'23, 10' : 0.32561903E+00, +'23, 13' : 0.55565848E+00, +'23, 14' : 0.48939243E+00, +'23, 15' : 0.11360210E+00, +'23, 16' : 0.11360210E+00, +'23, 20' : 0.46312316E-01, +'23, 21' : 0.30758024E+00, +'23, 22' : 0.84578581E+00, +'23, 23' : 0.10000000E+01, +'24, 5' : 0.16182114E-05, +'24, 8' : 0.43818487E-02, +'24, 11' : 0.10550466E-01, +'24, 17' : 0.10405618E-01, +'24, 24' : 0.10000000E+01, +'25, 6' : 0.16182114E-05, +'25, 9' : 0.43818487E-02, +'25, 12' : 0.10550466E-01, +'25, 18' : 0.10405618E-01, +'25, 25' : 0.10000000E+01, +'26, 2' : -0.38250259E-05, +'26, 3' : -0.11928603E-01, +'26, 4' : -0.11186249E-01, +'26, 7' : -0.32005393E-04, +'26, 10' : -0.24281154E-01, +'26, 13' : -0.10261234E-01, +'26, 14' : -0.41808637E-01, +'26, 15' : -0.76416283E-03, +'26, 16' : -0.76416283E-03, +'26, 26' : 0.10000000E+01, +'27, 5' : 0.80902411E-03, +'27, 8' : 0.54658731E-01, +'27, 11' : 0.10516212E+00, +'27, 17' : 0.97357615E-01, +'27, 24' : 0.34025670E+00, +'27, 27' : 0.10000000E+01, +'28, 6' : 0.80902411E-03, +'28, 9' : 0.54658731E-01, +'28, 12' : 0.10516212E+00, +'28, 18' : 0.97357615E-01, +'28, 25' : 0.34025670E+00, +'28, 28' : 0.10000000E+01, +'29, 1' : -0.12456390E-03, +'29, 2' : -0.44008038E-02, +'29, 3' : -0.13242753E+00, +'29, 4' : -0.11113987E+00, +'29, 7' : -0.89978477E-02, +'29, 10' : -0.22642486E+00, +'29, 13' : -0.86358284E-01, +'29, 14' : -0.30186330E+00, +'29, 15' : -0.33252569E-01, +'29, 16' : -0.33252569E-01, +'29, 26' : 0.34025670E+00, +'29, 29' : 0.10000000E+01, +'30, 5' : 0.17656924E-01, +'30, 8' : 0.20701963E+00, +'30, 11' : 0.35537890E+00, +'30, 17' : 0.21699798E+00, +'30, 24' : 0.89549746E-01, +'30, 27' : 0.61936990E+00, +'30, 30' : 0.10000000E+01, +'31, 6' : 0.17656924E-01, +'31, 9' : 0.20701963E+00, +'31, 12' : 0.35537890E+00, +'31, 18' : 0.21699798E+00, +'31, 25' : 0.89549746E-01, +'31, 28' : 0.61936990E+00, +'31, 31' : 0.10000000E+01, +'32, 1' : -0.13234180E-01, +'32, 2' : -0.11100484E+00, +'32, 3' : -0.42745337E+00, +'32, 4' : -0.37147182E+00, +'32, 7' : -0.68154393E-01, +'32, 10' : -0.43369134E+00, +'32, 13' : -0.16832759E+00, +'32, 14' : -0.45735688E+00, +'32, 15' : -0.25316431E+00, +'32, 16' : -0.25316431E+00, +'32, 26' : 0.89549746E-01, +'32, 29' : 0.61936990E+00, +'32, 32' : 0.10000000E+01, +'33, 1' : 0.20142837E-03, +'33, 2' : 0.79238203E-02, +'33, 3' : 0.18058780E+00, +'33, 4' : 0.21549276E+00, +'33, 7' : 0.16175459E-01, +'33, 10' : 0.29942241E+00, +'33, 13' : 0.32809947E+00, +'33, 14' : 0.40775872E+00, +'33, 15' : 0.42909389E-01, +'33, 16' : 0.42909389E-01, +'33, 20' : 0.25922172E-02, +'33, 21' : 0.11047959E+00, +'33, 22' : 0.68121071E+00, +'33, 23' : 0.69505095E+00, +'33, 33' : 0.10000000E+01, +'34, 1' : 0.54803012E-06, +'34, 2' : 0.26504883E-03, +'34, 3' : 0.78780157E-01, +'34, 4' : 0.17772379E+00, +'34, 7' : 0.77569667E-03, +'34, 10' : 0.13938796E+00, +'34, 13' : 0.33358749E+00, +'34, 14' : 0.27825956E+00, +'34, 15' : 0.50953070E-01, +'34, 16' : 0.16984357E-01, +'34, 20' : 0.25922172E-02, +'34, 21' : 0.11047959E+00, +'34, 22' : 0.68121071E+00, +'34, 23' : 0.69505095E+00, +'34, 33' : 0.33333333E+00, +'34, 34' : 0.10000000E+01, +'35, 1' : 0.54803012E-06, +'35, 2' : 0.26504883E-03, +'35, 3' : 0.78780157E-01, +'35, 4' : 0.17772379E+00, +'35, 7' : 0.77569667E-03, +'35, 10' : 0.13938796E+00, +'35, 13' : 0.33358749E+00, +'35, 14' : 0.27825956E+00, +'35, 15' : 0.16984357E-01, +'35, 16' : 0.50953070E-01, +'35, 20' : 0.25922172E-02, +'35, 21' : 0.11047959E+00, +'35, 22' : 0.68121071E+00, +'35, 23' : 0.69505095E+00, +'35, 33' : 0.33333333E+00, +'35, 34' : 0.33333333E+00, +'35, 35' : 0.10000000E+01, +'36, 5' : -0.13848487E-02, +'36, 8' : -0.48919012E-01, +'36, 11' : -0.33280912E-01, +'36, 17' : -0.65317333E-01, +'36, 36' : 0.33333333E+00, +'37, 6' : -0.13848487E-02, +'37, 9' : -0.48919012E-01, +'37, 12' : -0.33280912E-01, +'37, 18' : -0.65317333E-01, +'37, 37' : 0.33333333E+00, +'38, 19' : 0.16984357E-01, +'38, 38' : 0.33333333E+00, + }, + 'AlH2.ezfio' : { + '1, 1' : 0.10000000E+01, +'2, 1' : 0.25361631E+00, +'2, 2' : 0.10000000E+01, +'3, 1' : -0.16585501E-01, +'3, 2' : 0.19729420E+00, +'3, 3' : 0.10000000E+01, +'4, 1' : 0.30628368E-01, +'4, 2' : 0.24054536E+00, +'4, 3' : 0.85580952E+00, +'4, 4' : 0.10000000E+01, +'5, 5' : 0.10000000E+01, +'6, 6' : 0.10000000E+01, +'7, 7' : 0.10000000E+01, +'8, 5' : 0.26300978E+00, +'8, 8' : 0.10000000E+01, +'9, 6' : 0.26300978E+00, +'9, 9' : 0.10000000E+01, +'10, 7' : 0.26300978E+00, +'10, 10' : 0.10000000E+01, +'11, 5' : 0.69338135E-01, +'11, 8' : 0.62285807E+00, +'11, 11' : 0.10000000E+01, +'12, 6' : 0.69338135E-01, +'12, 9' : 0.62285807E+00, +'12, 12' : 0.10000000E+01, +'13, 7' : 0.69338135E-01, +'13, 10' : 0.62285807E+00, +'13, 13' : 0.10000000E+01, +'14, 1' : 0.91082553E-03, +'14, 2' : 0.62373394E-01, +'14, 3' : 0.65138459E+00, +'14, 4' : 0.70020011E+00, +'14, 14' : 0.10000000E+01, +'15, 1' : 0.91082553E-03, +'15, 2' : 0.62373394E-01, +'15, 3' : 0.65138459E+00, +'15, 4' : 0.70020011E+00, +'15, 14' : 0.33333333E+00, +'15, 15' : 0.10000000E+01, +'16, 1' : 0.91082553E-03, +'16, 2' : 0.62373394E-01, +'16, 3' : 0.65138459E+00, +'16, 4' : 0.70020011E+00, +'16, 14' : 0.33333333E+00, +'16, 15' : 0.33333333E+00, +'16, 16' : 0.10000000E+01, +'17, 17' : 0.33333333E+00, +'18, 18' : 0.33333333E+00, +'19, 19' : 0.33333333E+00, +'20, 1' : 0.18870706E-02, +'20, 2' : 0.25803320E-01, +'20, 3' : 0.26194072E+00, +'20, 4' : 0.29103621E+00, +'20, 6' : 0.30161984E-01, +'20, 7' : -0.18256399E-01, +'20, 9' : 0.35547414E+00, +'20, 10' : -0.21516084E+00, +'20, 12' : 0.32619480E+00, +'20, 13' : -0.19743869E+00, +'20, 14' : 0.20461820E+00, +'20, 15' : 0.43017956E+00, +'20, 16' : 0.74201282E-01, +'20, 18' : -0.21546599E+00, +'20, 20' : 0.10000000E+01, +'21, 1' : 0.16028858E-01, +'21, 2' : 0.12950434E+00, +'21, 3' : 0.51968675E+00, +'21, 4' : 0.62847614E+00, +'21, 6' : 0.48962033E-01, +'21, 7' : -0.29635664E-01, +'21, 9' : 0.40264809E+00, +'21, 10' : -0.24371422E+00, +'21, 12' : 0.53657814E+00, +'21, 13' : -0.32477920E+00, +'21, 14' : 0.42248537E+00, +'21, 15' : 0.56243286E+00, +'21, 16' : 0.34156938E+00, +'21, 18' : -0.13368391E+00, +'21, 20' : 0.68486025E+00, +'21, 21' : 0.10000000E+01, +'22, 5' : 0.76769059E-02, +'22, 8' : 0.13928105E+00, +'22, 11' : 0.12287490E+00, +'22, 17' : -0.92498059E-01, +'22, 19' : 0.15281901E+00, +'22, 22' : 0.10000000E+01, +'23, 1' : -0.12343586E-02, +'23, 2' : -0.28811535E-01, +'23, 3' : -0.17404919E+00, +'23, 4' : -0.84926509E-01, +'23, 6' : -0.39070785E-01, +'23, 7' : 0.28295370E-01, +'23, 9' : -0.17040527E+00, +'23, 10' : 0.18744646E+00, +'23, 12' : 0.31058019E-01, +'23, 13' : 0.55574783E-01, +'23, 14' : -0.15319697E+00, +'23, 15' : -0.43806854E-01, +'23, 16' : -0.39728740E-01, +'23, 18' : 0.94966454E-01, +'23, 23' : 0.10000000E+01, +'24, 1' : 0.74713067E-03, +'24, 2' : 0.17439001E-01, +'24, 3' : 0.10534823E+00, +'24, 4' : 0.51404187E-01, +'24, 6' : 0.28295370E-01, +'24, 7' : -0.94496725E-02, +'24, 9' : 0.18744646E+00, +'24, 10' : 0.25823746E-01, +'24, 12' : 0.55574783E-01, +'24, 13' : 0.89236685E-01, +'24, 14' : -0.92269289E-01, +'24, 15' : 0.21151146E+00, +'24, 16' : 0.24046951E-01, +'24, 18' : 0.39350783E-01, +'24, 24' : 0.10000000E+01, +'25, 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0.10115418E+00, + '35, 22' : 0.67592180E+00, + '35, 23' : 0.69643960E+00, + '35, 33' : 0.33333333E+00, + '35, 34' : 0.33333333E+00, + '35, 35' : 0.10000000E+01, + '36, 5' : -0.57934161E-02, + '36, 8' : -0.85046438E-01, + '36, 11' : -0.74038269E-01, + '36, 17' : -0.10171855E+00, + '36, 36' : 0.33333333E+00, + '37, 6' : -0.57934161E-02, + '37, 9' : -0.85046438E-01, + '37, 12' : -0.74038269E-01, + '37, 18' : -0.10171855E+00, + '37, 37' : 0.33333333E+00, + '38, 19' : 0.27104620E-01, + '38, 38' : 0.33333333E+00, + }, + } diff --git a/src/MonoInts/tests/ao_pot.irp.f b/src/MonoInts/tests/ao_pot.irp.f new file mode 100644 index 00000000..8ef58c09 --- /dev/null +++ b/src/MonoInts/tests/ao_pot.irp.f @@ -0,0 +1,12 @@ +program test ao_pot + implicit none + integer :: i, j + do i=1,ao_num + do j=1,i + if (abs(ao_nucl_elec_integral(i,j)) > 1.d-9) then + print '(I4,A,I4,2x,A, 2x,e16.8)' , i,',',j, ' : ', ao_nucl_elec_integral(i,j) + endif + enddo + enddo +end + diff --git a/src/MonoInts/tests/ao_pot.ref b/src/MonoInts/tests/ao_pot.ref new file mode 100644 index 00000000..9dc10193 --- /dev/null +++ b/src/MonoInts/tests/ao_pot.ref @@ -0,0 +1,64451 @@ +data = { + 'AlCl.ezfio' : { + '1, 1' : -0.16768989E+03, +'2, 1' : -0.16772904E+02, +'2, 2' : -0.30434003E+02, +'3, 1' : 0.18005740E+01, +'3, 2' : -0.27881957E+01, +'3, 3' : -0.10921289E+02, +'4, 1' : -0.25382054E+01, +'4, 2' : -0.54741995E+01, +'4, 3' : -0.87651494E+01, +'4, 4' : -0.92665408E+01, +'5, 5' : -0.32937744E+02, +'6, 6' : -0.32937744E+02, +'7, 1' : -0.46158221E-01, +'7, 2' : -0.34631290E+00, +'7, 3' : -0.17731970E+00, +'7, 4' : -0.15020417E+00, +'7, 7' : -0.33003039E+02, +'8, 5' : -0.46761639E+01, +'8, 8' : -0.10295511E+02, +'9, 6' : -0.46761639E+01, +'9, 9' : -0.10295511E+02, +'10, 1' : -0.17149553E-02, +'10, 2' : -0.14235275E+00, +'10, 3' : -0.12793376E+01, +'10, 4' : -0.12685277E+01, +'10, 7' : -0.47361988E+01, +'10, 10' : -0.11139884E+02, +'11, 5' : -0.11931615E+01, +'11, 8' : -0.54836585E+01, +'11, 11' : -0.65782192E+01, +'12, 6' : -0.11931615E+01, +'12, 9' : -0.54836585E+01, +'12, 12' : -0.65782192E+01, +'13, 1' : -0.45297442E-03, +'13, 2' : -0.37320529E-01, +'13, 3' : -0.90583513E+00, +'13, 4' : -0.15021368E+01, +'13, 7' : -0.12116908E+01, +'13, 10' : -0.62396187E+01, +'13, 13' : -0.79809186E+01, +'14, 1' : -0.36515349E-01, +'14, 2' : -0.10458088E+01, +'14, 3' : -0.68138712E+01, +'14, 4' : -0.68979634E+01, +'14, 7' : -0.11645301E+00, +'14, 10' : -0.21077705E+01, +'14, 13' : -0.22056845E+01, +'14, 14' : -0.10307816E+02, +'15, 1' : -0.36473789E-01, +'15, 2' : -0.10305695E+01, +'15, 3' : -0.61554356E+01, +'15, 4' : -0.60115972E+01, +'15, 7' : -0.34661673E-01, +'15, 10' : -0.48595105E+00, +'15, 13' : -0.44835179E+00, +'15, 14' : -0.29913972E+01, +'15, 15' : -0.83771046E+01, +'16, 1' : -0.36473789E-01, +'16, 2' : -0.10305695E+01, +'16, 3' : -0.61554356E+01, +'16, 4' : -0.60115972E+01, +'16, 7' : -0.34661673E-01, +'16, 10' : -0.48595105E+00, +'16, 13' : -0.44835179E+00, +'16, 14' : -0.29913972E+01, +'16, 15' : -0.27923682E+01, +'16, 16' : -0.83771046E+01, +'17, 5' : -0.34661673E-01, +'17, 8' : -0.48595105E+00, +'17, 11' : -0.44835179E+00, +'17, 17' : -0.29913972E+01, +'18, 6' : -0.34661673E-01, +'18, 9' : -0.48595105E+00, +'18, 12' : -0.44835179E+00, +'18, 18' : -0.29913972E+01, +'19, 19' : -0.27923682E+01, +'20, 2' : -0.60689156E-07, +'20, 3' : -0.35477368E+00, +'20, 4' : -0.94889871E+00, +'20, 7' : -0.60402533E-05, +'20, 10' : -0.73413166E+00, +'20, 13' : -0.19494271E+01, +'20, 14' : -0.19194653E+01, +'20, 15' : -0.99536428E-03, +'20, 16' : -0.99536428E-03, +'20, 20' : -0.28418705E+03, +'21, 2' : -0.71437378E-05, +'21, 3' : -0.73092846E+00, +'21, 4' : -0.18468509E+01, +'21, 7' : -0.14109895E-03, +'21, 10' : -0.14982601E+01, +'21, 13' : -0.37430131E+01, +'21, 14' : -0.37297822E+01, +'21, 15' : -0.25578212E-01, +'21, 16' : -0.25578212E-01, +'21, 20' : -0.30607951E+02, +'21, 21' : -0.51210220E+02, +'22, 1' : -0.20523541E-02, +'22, 2' : -0.23739521E-01, +'22, 3' : -0.16524260E+01, +'22, 4' : -0.30233905E+01, +'22, 7' : -0.50894757E-01, +'22, 10' : -0.30336858E+01, +'22, 13' : -0.55065768E+01, +'22, 14' : -0.56754817E+01, +'22, 15' : -0.36927765E+00, +'22, 16' : -0.36927765E+00, +'22, 20' : 0.75923203E+01, +'22, 21' : -0.16954677E+01, +'22, 22' : -0.17962529E+02, +'23, 1' : -0.22331399E+00, +'23, 2' : -0.59043325E+00, +'23, 3' : -0.30312126E+01, +'23, 4' : -0.46428301E+01, +'23, 7' : -0.45114680E+00, +'23, 10' : -0.45392920E+01, +'23, 13' : -0.73134211E+01, +'23, 14' : -0.71300679E+01, +'23, 15' : -0.12104408E+01, +'23, 16' : -0.12104408E+01, +'23, 20' : -0.64018287E+01, +'23, 21' : -0.11812754E+02, +'23, 22' : -0.13426170E+02, +'23, 23' : -0.15107826E+02, +'24, 5' : -0.25823495E-04, +'24, 8' : -0.11816003E+00, +'24, 11' : -0.29110812E+00, +'24, 17' : -0.28834395E+00, +'24, 24' : -0.57624712E+02, +'25, 6' : -0.25823495E-04, +'25, 9' : -0.11816003E+00, +'25, 12' : -0.29110812E+00, +'25, 18' : -0.28834395E+00, +'25, 25' : -0.57624712E+02, +'26, 1' : 0.23521895E-08, +'26, 2' : 0.60314224E-04, +'26, 3' : 0.33329712E+00, +'26, 4' : 0.32628796E+00, +'26, 7' : 0.54143415E-03, +'26, 10' : 0.68752897E+00, +'26, 13' : 0.32017077E+00, +'26, 14' : 0.12218878E+01, +'26, 15' : 0.15106246E-01, +'26, 16' : 0.15106246E-01, +'26, 20' : 0.29569742E-01, +'26, 21' : 0.18389562E+00, +'26, 22' : 0.94474175E-01, +'26, 23' : 0.95481523E-01, +'26, 26' : -0.57647644E+02, +'27, 5' : -0.11794481E-01, +'27, 8' : -0.73983860E+00, +'27, 11' : -0.13955334E+01, +'27, 17' : -0.13542678E+01, +'27, 24' : -0.10386306E+02, +'27, 27' : -0.17385474E+02, +'28, 6' : -0.11794481E-01, +'28, 9' : -0.73983860E+00, +'28, 12' : -0.13955334E+01, +'28, 18' : -0.13542678E+01, +'28, 25' : -0.10386306E+02, +'28, 28' : -0.17385474E+02, +'29, 1' : 0.91606005E-02, +'29, 2' : 0.77110768E-01, +'29, 3' : 0.19565232E+01, +'29, 4' : 0.17034298E+01, +'29, 7' : 0.14222489E+00, +'29, 10' : 0.34243762E+01, +'29, 13' : 0.14923688E+01, +'29, 14' : 0.47276597E+01, +'29, 15' : 0.41722653E+00, +'29, 16' : 0.41722653E+00, +'29, 20' : 0.19298042E-02, +'29, 21' : 0.99973079E-01, +'29, 22' : 0.58319056E+00, +'29, 23' : 0.60981041E+00, +'29, 26' : -0.10411796E+02, +'29, 29' : -0.17619219E+02, +'30, 5' : -0.30426749E+00, +'30, 8' : -0.21750959E+01, +'30, 11' : -0.32160691E+01, +'30, 17' : -0.22910588E+01, +'30, 24' : -0.25539094E+01, +'30, 27' : -0.87282371E+01, +'30, 30' : -0.10156147E+02, +'31, 6' : -0.30426749E+00, +'31, 9' : -0.21750959E+01, +'31, 12' : -0.32160691E+01, +'31, 18' : -0.22910588E+01, +'31, 25' : -0.25539094E+01, +'31, 28' : -0.87282371E+01, +'31, 31' : -0.10156147E+02, +'32, 1' : 0.10924858E+01, +'32, 2' : 0.25159064E+01, +'32, 3' : 0.51558366E+01, +'32, 4' : 0.44650685E+01, +'32, 7' : 0.12906837E+01, +'32, 10' : 0.55377949E+01, +'32, 13' : 0.23469609E+01, +'32, 14' : 0.57914598E+01, +'32, 15' : 0.25736564E+01, +'32, 16' : 0.25736564E+01, +'32, 20' : 0.47028147E-03, +'32, 21' : 0.25973149E-01, +'32, 22' : 0.40831777E+00, +'32, 23' : 0.86072483E+00, +'32, 26' : -0.25626914E+01, +'32, 29' : -0.89686945E+01, +'32, 32' : -0.10979694E+02, +'33, 1' : -0.14546900E-01, +'33, 2' : -0.13777115E+00, +'33, 3' : -0.25744286E+01, +'33, 4' : -0.30832539E+01, +'33, 7' : -0.25578993E+00, +'33, 10' : -0.43471506E+01, +'33, 13' : -0.46854540E+01, +'33, 14' : -0.60871869E+01, +'33, 15' : -0.53441160E+00, +'33, 16' : -0.53441160E+00, +'33, 20' : -0.16924466E+00, +'33, 21' : -0.30819189E+01, +'33, 22' : -0.10877289E+02, +'33, 23' : -0.10284421E+02, +'33, 26' : 0.93048627E-01, +'33, 29' : 0.90154962E+00, +'33, 32' : 0.88636937E+00, +'33, 33' : -0.14701878E+02, +'34, 1' : -0.17365128E-04, +'34, 2' : -0.37799820E-02, +'34, 3' : -0.10853125E+01, +'34, 4' : -0.24038091E+01, +'34, 7' : -0.10532122E-01, +'34, 10' : -0.19607963E+01, +'34, 13' : -0.45152373E+01, +'34, 14' : -0.39847002E+01, +'34, 15' : -0.60555431E+00, +'34, 16' : -0.20185144E+00, +'34, 20' : -0.16919490E+00, +'34, 21' : -0.30730620E+01, +'34, 22' : -0.10697231E+02, +'34, 23' : -0.10037748E+02, +'34, 26' : 0.29485284E-01, +'34, 29' : 0.26439175E+00, +'34, 32' : 0.24213240E+00, +'34, 33' : -0.48094700E+01, +'34, 34' : -0.14222644E+02, +'35, 1' : -0.17365128E-04, +'35, 2' : -0.37799820E-02, +'35, 3' : -0.10853125E+01, +'35, 4' : -0.24038091E+01, +'35, 7' : -0.10532122E-01, +'35, 10' : -0.19607963E+01, +'35, 13' : -0.45152373E+01, +'35, 14' : -0.39847002E+01, +'35, 15' : -0.20185144E+00, +'35, 16' : -0.60555431E+00, +'35, 20' : -0.16919490E+00, +'35, 21' : -0.30730620E+01, +'35, 22' : -0.10697231E+02, +'35, 23' : -0.10037748E+02, +'35, 26' : 0.29485284E-01, +'35, 29' : 0.26439175E+00, +'35, 32' : 0.24213240E+00, +'35, 33' : -0.48094700E+01, +'35, 34' : -0.47408815E+01, +'35, 35' : -0.14222644E+02, +'36, 5' : 0.20228719E-01, +'36, 8' : 0.62645292E+00, +'36, 11' : 0.43546243E+00, +'36, 17' : 0.85027704E+00, +'36, 24' : 0.29485284E-01, +'36, 27' : 0.26439175E+00, +'36, 30' : 0.24213240E+00, +'36, 36' : -0.48094700E+01, +'37, 6' : 0.20228719E-01, +'37, 9' : 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-0.35484499E+01, +'16, 15' : -0.33549200E+01, +'16, 16' : -0.10064760E+02, +'17, 5' : -0.41599113E-01, +'17, 8' : -0.49337399E+00, +'17, 11' : -0.46655183E+00, +'17, 17' : -0.35484499E+01, +'18, 6' : -0.41599113E-01, +'18, 9' : -0.49337399E+00, +'18, 12' : -0.46655183E+00, +'18, 18' : -0.35484499E+01, +'19, 19' : -0.33549200E+01, +'20, 2' : -0.72604266E-07, +'20, 3' : -0.29446756E+00, +'20, 4' : -0.10273454E+01, +'20, 7' : -0.47439042E-05, +'20, 10' : -0.60221146E+00, +'20, 13' : -0.22965240E+01, +'20, 14' : -0.16820993E+01, +'20, 15' : -0.12459980E-02, +'20, 16' : -0.12459980E-02, +'20, 20' : -0.25247314E+03, +'21, 2' : -0.36220952E-04, +'21, 3' : -0.66862669E+00, +'21, 4' : -0.20708261E+01, +'21, 7' : -0.34893312E-03, +'21, 10' : -0.13491302E+01, +'21, 13' : -0.45202233E+01, +'21, 14' : -0.34731575E+01, +'21, 15' : -0.36647183E-01, +'21, 16' : -0.36647183E-01, +'21, 20' : -0.26880625E+02, +'21, 21' : -0.45807876E+02, +'22, 1' : -0.38832882E-01, +'22, 2' : -0.15804832E+00, +'22, 3' : -0.21087492E+01, +'22, 4' : -0.37350249E+01, +'22, 7' : -0.20068391E+00, +'22, 10' : -0.35228834E+01, +'22, 13' : -0.67216331E+01, +'22, 14' : -0.59484936E+01, +'22, 15' : -0.68462706E+00, +'22, 16' : -0.68462706E+00, +'22, 20' : 0.56423488E+01, +'22, 21' : -0.25371642E+01, +'22, 22' : -0.16341108E+02, +'23, 1' : -0.60567932E+00, +'23, 2' : -0.13753730E+01, +'23, 3' : -0.38122683E+01, +'23, 4' : -0.56849342E+01, +'23, 7' : -0.68088267E+00, +'23, 10' : -0.46136455E+01, +'23, 13' : -0.80916017E+01, +'23, 14' : -0.67974375E+01, +'23, 15' : -0.20411433E+01, +'23, 16' : -0.20411433E+01, +'23, 20' : -0.53511530E+01, +'23, 21' : -0.10226073E+02, +'23, 22' : -0.12572169E+02, +'23, 23' : -0.13899465E+02, +'24, 5' : -0.67798464E-04, +'24, 8' : -0.12836837E+00, +'24, 11' : -0.42143749E+00, +'24, 17' : -0.32193533E+00, +'24, 24' : -0.51223308E+02, +'25, 6' : -0.67798464E-04, +'25, 9' : -0.12836837E+00, +'25, 12' : -0.42143749E+00, +'25, 18' : -0.32193533E+00, +'25, 25' : -0.51223308E+02, +'26, 1' : 0.85795230E-07, +'26, 2' : 0.23854146E-03, +'26, 3' : 0.41636388E+00, +'26, 4' : 0.50458419E+00, +'26, 7' : 0.13210835E-02, +'26, 10' : 0.84096691E+00, +'26, 13' : 0.61996961E+00, +'26, 14' : 0.16593817E+01, +'26, 15' : 0.28159727E-01, +'26, 16' : 0.28159727E-01, +'26, 20' : 0.41336433E-01, +'26, 21' : 0.26527483E+00, +'26, 22' : 0.13521785E+00, +'26, 23' : 0.13093403E+00, +'26, 26' : -0.51263164E+02, +'27, 5' : -0.45350270E-01, +'27, 8' : -0.98614770E+00, +'27, 11' : -0.20335726E+01, +'27, 17' : -0.16079778E+01, +'27, 24' : -0.91905693E+01, +'27, 27' : -0.15983059E+02, +'28, 6' : -0.45350270E-01, +'28, 9' : -0.98614770E+00, +'28, 12' : -0.20335726E+01, +'28, 18' : -0.16079778E+01, +'28, 25' : -0.91905693E+01, +'28, 28' : -0.15983059E+02, +'29, 1' : 0.92829099E-01, +'29, 2' : 0.35880737E+00, +'29, 3' : 0.28389863E+01, +'29, 4' : 0.27287477E+01, +'29, 7' : 0.43611523E+00, +'29, 10' : 0.45279031E+01, +'29, 13' : 0.26916151E+01, +'29, 14' : 0.61696176E+01, +'29, 15' : 0.86441043E+00, +'29, 16' : 0.86441043E+00, +'29, 20' : 0.26067355E-02, +'29, 21' : 0.14191385E+00, +'29, 22' : 0.85806268E+00, +'29, 23' : 0.87247865E+00, +'29, 26' : -0.92329848E+01, +'29, 29' : -0.16392475E+02, +'30, 5' : -0.47059334E+00, +'30, 8' : -0.26062980E+01, +'30, 11' : -0.41904452E+01, +'30, 17' : -0.21354568E+01, +'30, 24' : -0.23340523E+01, +'30, 27' : -0.82588255E+01, +'30, 30' : -0.96899933E+01, +'31, 6' : -0.47059334E+00, +'31, 9' : -0.26062980E+01, +'31, 12' : -0.41904452E+01, +'31, 18' : -0.21354568E+01, +'31, 25' : -0.23340523E+01, +'31, 28' : -0.82588255E+01, +'31, 31' : -0.96899933E+01, +'32, 1' : 0.19172886E+01, +'32, 2' : 0.40661850E+01, +'32, 3' : 0.65761279E+01, +'32, 4' : 0.63611048E+01, +'32, 7' : 0.13269022E+01, +'32, 10' : 0.52352594E+01, +'32, 13' : 0.30223196E+01, +'32, 14' : 0.62836055E+01, +'32, 15' : 0.40709470E+01, +'32, 16' : 0.40709470E+01, +'32, 20' : 0.65291940E-03, +'32, 21' : 0.38366323E-01, +'32, 22' : 0.62890473E+00, +'32, 23' : 0.12369392E+01, +'32, 26' : -0.23483825E+01, +'32, 29' : -0.86721004E+01, +'32, 32' : -0.10915303E+02, +'33, 1' : -0.27327749E+00, +'33, 2' : -0.91494480E+00, +'33, 3' : -0.40441242E+01, +'33, 4' : -0.43669118E+01, +'33, 7' : -0.99360328E+00, +'33, 10' : -0.59573978E+01, +'33, 13' : -0.57507128E+01, +'33, 14' : -0.72378711E+01, +'33, 15' : -0.13183541E+01, +'33, 16' : -0.13183541E+01, +'33, 20' : -0.12815257E+00, +'33, 21' : -0.25467011E+01, +'33, 22' : -0.10034005E+02, +'33, 23' : -0.96323068E+01, +'33, 26' : 0.12132588E+00, +'33, 29' : 0.13394671E+01, +'33, 32' : 0.14241876E+01, +'33, 33' : -0.13847277E+02, +'34, 1' : -0.29259186E-03, +'34, 2' : -0.18214706E-01, +'34, 3' : -0.11607395E+01, +'34, 4' : -0.27417560E+01, +'34, 7' : -0.28568806E-01, +'34, 10' : -0.18792444E+01, +'34, 13' : -0.51901449E+01, +'34, 14' : -0.35177230E+01, +'34, 15' : -0.96180167E+00, +'34, 16' : -0.32060056E+00, +'34, 20' : -0.12808077E+00, +'34, 21' : -0.25323194E+01, +'34, 22' : -0.97054852E+01, +'34, 23' : -0.91757586E+01, +'34, 26' : 0.37677007E-01, +'34, 29' : 0.36799399E+00, +'34, 32' : 0.35058128E+00, +'34, 33' : -0.44329875E+01, +'34, 34' : -0.12945847E+02, +'35, 1' : -0.29259186E-03, +'35, 2' : -0.18214706E-01, +'35, 3' : -0.11607395E+01, +'35, 4' : -0.27417560E+01, +'35, 7' : -0.28568806E-01, +'35, 10' : -0.18792444E+01, +'35, 13' : -0.51901449E+01, +'35, 14' : -0.35177230E+01, +'35, 15' : -0.32060056E+00, +'35, 16' : -0.96180167E+00, +'35, 20' : -0.12808077E+00, +'35, 21' : -0.25323194E+01, +'35, 22' : -0.97054852E+01, +'35, 23' : -0.91757586E+01, +'35, 26' : 0.37677007E-01, +'35, 29' : 0.36799399E+00, +'35, 32' : 0.35058128E+00, +'35, 33' : -0.44329875E+01, +'35, 34' : -0.43152823E+01, +'35, 35' : -0.12945847E+02, +'36, 5' : 0.10960916E+00, +'36, 8' : 0.11227883E+01, +'36, 11' : 0.94565181E+00, +'36, 17' : 0.13403745E+01, +'36, 24' : 0.37677007E-01, +'36, 27' : 0.36799399E+00, +'36, 30' : 0.35058128E+00, +'36, 36' : -0.44329875E+01, +'37, 6' : 0.10960916E+00, +'37, 9' : 0.11227883E+01, +'37, 12' : 0.94565181E+00, +'37, 18' : 0.13403745E+01, +'37, 25' : 0.37677007E-01, +'37, 28' : 0.36799399E+00, +'37, 31' : 0.35058128E+00, +'37, 37' : -0.44329875E+01, +'38, 19' : -0.32060056E+00, +'38, 38' : -0.43152823E+01, + }, +} diff --git a/src/MonoInts/tests/mo_kin.irp.f b/src/MonoInts/tests/mo_kin.irp.f new file mode 100644 index 00000000..ed732811 --- /dev/null +++ b/src/MonoInts/tests/mo_kin.irp.f @@ -0,0 +1,12 @@ +program test mo_kin + implicit none + integer :: i, j + do i=1,mo_tot_num + do j=1,i + if (abs(mo_kinetic_integral(i,j)) > 1.d-9) then + print '(I4,A,I4,2x,A, 2x,e16.8)' , i,',',j, ' : ', mo_kinetic_integral(i,j) + endif + enddo + enddo +end + diff --git a/src/MonoInts/tests/mo_kin.ref b/src/MonoInts/tests/mo_kin.ref new file mode 100644 index 00000000..33d351da --- /dev/null +++ b/src/MonoInts/tests/mo_kin.ref @@ -0,0 +1,44717 @@ +data = { + 'AlCl.ezfio' : { + '1, 1' : 0.13713307E+03, +'2, 1' : 0.86012256E-04, +'2, 2' : 0.79261909E+02, +'3, 1' : 0.46101271E+02, +'3, 2' : -0.12495930E-02, +'3, 3' : 0.21783829E+02, +'4, 1' : -0.98376866E-01, +'4, 2' : -0.77246516E-03, +'4, 3' : -0.96773898E-02, +'4, 4' : 0.20637033E+02, +'5, 5' : 0.20643153E+02, +'6, 6' : 0.20643153E+02, +'7, 1' : -0.86393829E-02, +'7, 2' : 0.24791151E+02, +'7, 3' : -0.52137483E-02, +'7, 4' : -0.48099084E-02, +'7, 7' : 0.10881263E+02, +'8, 5' : -0.17257263E-02, +'8, 6' : 0.16409220E-02, +'8, 8' : 0.98538892E+01, +'9, 5' : 0.16409220E-02, +'9, 6' : 0.17257263E-02, +'9, 9' : 0.98538892E+01, +'10, 1' : 0.39466372E-01, +'10, 2' : 0.21423581E+00, +'10, 3' : 0.22194424E-01, +'10, 4' : 0.20794563E-01, +'10, 7' : 0.19012264E-01, +'10, 10' : 0.98561912E+01, +'11, 1' : -0.13118503E+02, +'11, 2' : -0.86054737E+00, +'11, 3' : -0.70179324E+01, +'11, 4' : -0.37207572E+00, +'11, 7' : -0.43581204E+00, +'11, 10' : 0.37309310E+00, +'11, 11' : 0.29138120E+01, +'12, 1' : 0.25568665E+01, +'12, 2' : -0.32293739E+01, +'12, 3' : 0.13537086E+01, +'12, 4' : -0.41975132E+01, +'12, 7' : -0.16164336E+01, +'12, 10' : 0.57100183E+00, +'12, 11' : -0.33070703E+00, +'12, 12' : 0.19736725E+01, +'13, 5' : 0.27814300E+01, +'13, 6' : -0.39827982E+01, +'13, 8' : 0.33941381E+00, +'13, 9' : 0.69140956E-01, +'13, 13' : 0.20679670E+01, +'14, 5' : 0.39827982E+01, +'14, 6' : 0.27814300E+01, +'14, 8' : 0.69140956E-01, +'14, 9' : -0.33941381E+00, +'14, 14' : 0.20679670E+01, +'15, 1' : 0.83430449E+00, +'15, 2' : -0.43997736E+01, +'15, 3' : 0.44767824E+00, +'15, 4' : 0.21912460E+01, +'15, 7' : -0.21839251E+01, +'15, 10' : -0.96028162E+00, +'15, 11' : -0.22620707E+00, +'15, 12' : -0.43825607E+00, +'15, 15' : 0.11836417E+01, +'16, 5' : -0.50520883E+00, +'16, 6' : 0.10561930E+01, +'16, 8' : 0.12683775E+01, +'16, 9' : 0.48383289E+00, +'16, 13' : -0.42609963E+00, +'16, 14' : 0.70278656E-01, +'16, 16' : 0.53592130E+00, +'17, 5' : 0.10561930E+01, +'17, 6' : 0.50520883E+00, +'17, 8' : -0.48383289E+00, +'17, 9' : 0.12683775E+01, +'17, 13' : 0.70278656E-01, +'17, 14' : 0.42609963E+00, +'17, 17' : 0.53592130E+00, +'18, 1' : 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+'20, 2' : 0.58734218E+00, +'20, 5' : 0.11835795E+01, +'20, 6' : 0.50622780E-01, +'20, 7' : -0.42903259E-01, +'20, 10' : -0.33046119E+00, +'20, 11' : -0.23271323E+00, +'20, 12' : -0.20660400E+00, +'20, 17' : 0.11071221E+00, +'20, 19' : -0.34929752E+00, +'20, 20' : 0.18620047E+01, +'21, 4' : 0.31779742E+00, +'21, 9' : 0.49512670E-01, +'21, 13' : -0.12805754E+00, +'21, 15' : -0.81204068E-04, +'21, 21' : 0.20242372E+01, +'22, 3' : -0.31401139E+00, +'22, 8' : -0.72700643E-01, +'22, 14' : -0.11357952E+00, +'22, 16' : -0.78943460E-02, +'22, 22' : 0.20241990E+01, +'23, 1' : -0.23562749E+01, +'23, 2' : 0.11478326E+01, +'23, 5' : 0.14748873E+01, +'23, 6' : 0.29629989E+00, +'23, 7' : 0.38346893E-01, +'23, 10' : -0.30216664E+00, +'23, 11' : -0.32007015E+00, +'23, 12' : -0.15538236E+00, +'23, 17' : 0.17834327E+00, +'23, 19' : -0.42794782E+00, +'23, 20' : 0.36271031E+00, +'23, 23' : 0.29170183E+01, + }, + 'SiS.ezfio' : { + '1, 1' : 0.12117726E+03, +'2, 1' : -0.28635233E-03, +'2, 2' : 0.92242019E+02, +'3, 1' : 0.40167380E+02, +'3, 2' : 0.22896998E-02, +'3, 3' : 0.18708048E+02, +'4, 1' : 0.11684699E+00, +'4, 2' : -0.20591616E-01, +'4, 3' : 0.13765865E-01, +'4, 4' : 0.17586286E+02, +'5, 5' : 0.17590611E+02, +'6, 6' : 0.17590611E+02, +'7, 1' : 0.93991601E-02, +'7, 2' : -0.29513117E+02, +'7, 3' : 0.42411620E-02, +'7, 4' : -0.10659855E-01, +'7, 7' : 0.13257375E+02, +'8, 5' : 0.21471471E-02, +'8, 6' : 0.86199938E-03, +'8, 8' : 0.12193833E+02, +'9, 5' : -0.86199938E-03, +'9, 6' : 0.21471471E-02, +'9, 9' : 0.12193833E+02, +'10, 1' : 0.34634247E-01, +'10, 2' : 0.13327334E+00, +'10, 3' : 0.18678978E-01, +'10, 4' : -0.23920966E-01, +'10, 7' : -0.15273356E-01, +'10, 10' : 0.12201502E+02, +'11, 1' : -0.10012762E+02, +'11, 2' : -0.28840323E+01, +'11, 3' : -0.52883863E+01, +'11, 4' : 0.75029162E+00, +'11, 7' : 0.14783715E+01, +'11, 10' : 0.80457022E+00, +'11, 11' : 0.22102710E+01, +'12, 1' : 0.47386697E+01, +'12, 2' : -0.59589234E+01, +'12, 3' : 0.24871341E+01, +'12, 4' : 0.22622683E+01, +'12, 7' : 0.30329039E+01, +'12, 10' : 0.73308130E-01, +'12, 11' : -0.32127006E+00, +'12, 12' : 0.18352174E+01, +'13, 1' : -0.60118235E+00, +'13, 2' : -0.29254799E+01, +'13, 3' : -0.31104824E+00, +'13, 4' : -0.27835106E+01, +'13, 7' : 0.14845313E+01, +'13, 10' : -0.19479350E+01, +'13, 11' : -0.97850456E-01, +'13, 12' : -0.25632148E+00, +'13, 13' : 0.15568274E+01, +'14, 5' : 0.25168292E+00, +'14, 6' : -0.34928918E+01, +'14, 8' : 0.33457930E+00, +'14, 9' : 0.10450841E+01, +'14, 14' : 0.14369892E+01, +'15, 5' : -0.34928918E+01, +'15, 6' : -0.25168292E+00, +'15, 8' : 0.10450841E+01, +'15, 9' : -0.33457930E+00, +'15, 15' : 0.14369892E+01, +'16, 5' : -0.76604120E+00, +'16, 6' : -0.16509999E+01, +'16, 8' : -0.13834240E+01, +'16, 9' : -0.13007462E+01, +'16, 14' : 0.31906576E+00, +'16, 15' : 0.17694853E+00, +'16, 16' : 0.97731510E+00, +'17, 5' : -0.16509999E+01, +'17, 6' : 0.76604120E+00, +'17, 8' : -0.13007462E+01, +'17, 9' : 0.13834240E+01, +'17, 14' : -0.17694853E+00, +'17, 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0.13006536E+00, +'26, 16' : -0.35032477E+00, +'26, 17' : 0.45657928E-01, +'26, 20' : -0.26840562E+00, +'26, 21' : 0.28846709E+00, +'26, 26' : 0.13719085E+01, +'27, 1' : -0.33180987E+01, +'27, 2' : -0.74223771E+00, +'27, 3' : -0.17109389E+01, +'27, 4' : -0.28052429E+01, +'27, 7' : 0.36718455E+00, +'27, 10' : 0.51638705E+00, +'27, 11' : 0.50979072E+00, +'27, 12' : -0.79702419E+00, +'27, 13' : 0.72765400E+00, +'27, 18' : -0.29792318E+00, +'27, 19' : -0.24866358E+00, +'27, 22' : 0.13484594E+00, +'27, 27' : 0.17359451E+01, +'28, 5' : 0.22382160E+01, +'28, 6' : -0.45016165E+01, +'28, 8' : 0.33909763E-01, +'28, 9' : -0.42488405E+00, +'28, 14' : 0.14201043E+01, +'28, 15' : -0.58287092E+00, +'28, 16' : 0.56947555E+00, +'28, 17' : -0.71151721E+00, +'28, 20' : 0.16940111E+00, +'28, 21' : -0.93564611E-02, +'28, 25' : 0.11480847E+00, +'28, 26' : 0.11929607E+00, +'28, 28' : 0.30125395E+01, +'29, 5' : -0.45016165E+01, +'29, 6' : -0.22382160E+01, +'29, 8' : -0.42488405E+00, +'29, 9' : -0.33909763E-01, +'29, 14' : 0.58287092E+00, +'29, 15' : 0.14201043E+01, +'29, 16' : 0.71151721E+00, +'29, 17' : 0.56947555E+00, +'29, 20' : -0.93564611E-02, +'29, 21' : -0.16940111E+00, +'29, 25' : -0.11929607E+00, +'29, 26' : 0.11480847E+00, +'29, 29' : 0.30125395E+01, +'30, 1' : 0.73451717E+01, +'30, 2' : -0.12804200E+01, +'30, 3' : 0.36015312E+01, +'30, 4' : 0.18073068E+01, +'30, 7' : 0.59702859E+00, +'30, 10' : 0.27827038E+00, +'30, 11' : -0.11062984E+01, +'30, 12' : 0.11165720E+01, +'30, 13' : -0.45958928E+00, +'30, 18' : -0.38546880E+00, +'30, 19' : 0.78895023E-01, +'30, 22' : 0.10614302E+00, +'30, 27' : -0.65788639E+00, +'30, 30' : 0.23636608E+01, +'31, 23' : -0.79523710E-01, +'31, 24' : -0.38066458E-02, +'31, 31' : 0.16830424E+01, +'32, 23' : -0.38066458E-02, +'32, 24' : 0.79523710E-01, +'32, 32' : 0.16830424E+01, +'33, 1' : 0.76257605E+01, +'33, 2' : -0.77345568E+00, +'33, 3' : 0.37805997E+01, +'33, 4' : -0.39316782E+01, +'33, 7' : 0.40977032E+00, +'33, 10' : 0.86010940E+00, +'33, 11' : -0.14162405E+01, +'33, 12' : 0.15769332E-03, +'33, 13' : 0.69492443E+00, +'33, 18' : -0.99753545E+00, +'33, 19' : -0.36105852E+00, +'33, 22' : 0.66931949E+00, +'33, 27' : 0.43881831E+00, +'33, 30' : 0.25978266E+00, +'33, 33' : 0.35919850E+01, +'34, 5' : 0.22520450E+00, +'34, 6' : -0.56768039E+00, +'34, 8' : 0.23653405E-02, +'34, 9' : 0.57695648E+00, +'34, 14' : 0.20858782E+00, +'34, 15' : -0.65836964E-01, +'34, 16' : 0.26723898E-01, +'34, 17' : -0.28190043E-01, +'34, 20' : -0.58254507E-01, +'34, 21' : 0.81449927E-02, +'34, 25' : 0.17262868E+00, +'34, 26' : 0.21239036E+00, +'34, 28' : 0.11160132E+00, +'34, 29' : 0.93674349E-02, +'34, 34' : 0.19084510E+01, +'35, 5' : -0.56768039E+00, +'35, 6' : -0.22520450E+00, +'35, 8' : 0.57695648E+00, +'35, 9' : -0.23653405E-02, +'35, 14' : 0.65836964E-01, +'35, 15' : 0.20858782E+00, +'35, 16' : 0.28190043E-01, +'35, 17' : 0.26723898E-01, +'35, 20' : 0.81449927E-02, +'35, 21' : 0.58254507E-01, +'35, 25' : -0.21239036E+00, +'35, 26' : 0.17262868E+00, +'35, 28' : -0.93674349E-02, +'35, 29' : 0.11160132E+00, +'35, 35' : 0.19084510E+01, +'36, 1' : 0.30127896E+01, +'36, 2' : 0.30308226E+01, +'36, 3' : 0.13808913E+01, +'36, 4' : 0.14613267E+01, +'36, 7' : -0.14846260E+01, +'36, 10' : -0.22268061E+01, +'36, 11' : -0.73635820E+00, +'36, 12' : 0.13384225E+00, +'36, 13' : -0.11479345E+00, +'36, 18' : 0.24306129E+00, +'36, 19' : 0.42966136E+00, +'36, 22' : -0.42964193E+00, +'36, 27' : -0.71524398E+00, +'36, 30' : 0.15686828E+00, +'36, 33' : -0.43179429E+00, +'36, 36' : 0.31690642E+01, + }, +} diff --git a/src/MonoInts/tests/mo_mono.irp.f b/src/MonoInts/tests/mo_mono.irp.f new file mode 100644 index 00000000..8bb2acb2 --- /dev/null +++ b/src/MonoInts/tests/mo_mono.irp.f @@ -0,0 +1,20 @@ +program test mo_mono + implicit none + integer :: i, j + integer :: ortho + ortho = 1 + do i=1,mo_tot_num + do j=1,i-1 + if (abs(mo_overlap(i,j)) > 1.d-9) then + print '(I4,A,I4,2x,A, 2x,e16.8)' , i,',',j, ' : ', ao_overlap(i,j) + ortho = 0 + endif + enddo + if (abs(1.d0-mo_overlap(i,j)) > 1.d-9) then + print '(I4,A,I4,2x,A, 2x,e16.8)' , i,',',j, ' : ', ao_overlap(i,j) + ortho = 0 + endif + enddo + print *, 'Orthonormal : ', ortho +end + diff --git a/src/MonoInts/tests/mo_mono.ref b/src/MonoInts/tests/mo_mono.ref new file mode 100644 index 00000000..f0c1a0bd --- /dev/null +++ b/src/MonoInts/tests/mo_mono.ref @@ -0,0 +1,635 @@ +data = { + 'AlCl.ezfio' : { + 'Orthonormal' : 1, + }, + 'Al.ezfio' : { + 'Orthonormal' : 1, + }, + 'Al+.ezfio' : { + 'Orthonormal' : 1, + }, + 'AlH2.ezfio' : { + 'Orthonormal' : 1, + }, + 'AlH3.ezfio' : { + 'Orthonormal' : 1, + }, + 'AlH.ezfio' : { + 'Orthonormal' : 1, + }, + 'BCl.ezfio' : { + 'Orthonormal' : 1, + }, + 'BeCl.ezfio' : { + 'Orthonormal' : 1, + }, + 'Be.ezfio' : { + 'Orthonormal' : 1, + }, + 'Be+.ezfio' : { + 'Orthonormal' : 1, + }, + 'BeF.ezfio' : { + 'Orthonormal' : 1, + }, + 'BeH2.ezfio' : { + 'Orthonormal' : 1, + }, + 'BeH.ezfio' : { + 'Orthonormal' : 1, + }, + 'BeO.ezfio' : { + 'Orthonormal' : 1, + }, + 'BeOH.ezfio' : { + 'Orthonormal' : 1, + }, + 'BeS.ezfio' : { + 'Orthonormal' : 1, + }, + 'B.ezfio' : { + 'Orthonormal' : 1, + }, + 'B+.ezfio' : { + 'Orthonormal' : 1, + }, + 'BH2.ezfio' : { + 'Orthonormal' : 1, + }, + 'BH3.ezfio' : { + 'Orthonormal' : 1, + }, + 'BH.ezfio' : { + 'Orthonormal' : 1, + }, + 'BO.ezfio' : { + 'Orthonormal' : 1, + }, + 'BS.ezfio' : { + 'Orthonormal' : 1, + }, + 'C2.ezfio' : { + 'Orthonormal' : 1, + }, + 'C2H2.ezfio' : { + 'Orthonormal' : 1, + }, + 'C2H2+.ezfio' : { + 'Orthonormal' : 1, + }, + 'C2H3.ezfio' : { + 'Orthonormal' : 1, + }, + 'C2H3+.ezfio' : { + 'Orthonormal' : 1, + }, + 'C2H4.ezfio' : { + 'Orthonormal' : 1, + }, + 'C2H4+.ezfio' : { + 'Orthonormal' : 1, + }, + 'C2H5.ezfio' : { + 'Orthonormal' : 1, + }, + 'C2H6.ezfio' : { + 'Orthonormal' : 1, + }, + 'C2H.ezfio' : { + 'Orthonormal' : 1, + }, + 'CCl.ezfio' : { + 'Orthonormal' : 1, + }, + 'C-.ezfio' : { + 'Orthonormal' : 1, + }, + 'C.ezfio' : { + 'Orthonormal' : 1, + }, + 'C+.ezfio' : { + 'Orthonormal' : 1, + }, + 'CF.ezfio' : { + 'Orthonormal' : 1, + }, + 'CH2_1A1.ezfio' : { + 'Orthonormal' : 1, + }, + 'CH2_3B1.ezfio' : { + 'Orthonormal' : 1, + }, + 'CH2-.ezfio' : { + 'Orthonormal' : 1, + }, + 'CH3-.ezfio' : { + 'Orthonormal' : 1, + }, + 'CH3.ezfio' : { + 'Orthonormal' : 1, + }, + 'CH4.ezfio' : { + 'Orthonormal' : 1, + }, + 'CH4+.ezfio' : { + 'Orthonormal' : 1, + }, + 'CH-.ezfio' : { + 'Orthonormal' : 1, + }, + 'CH.ezfio' : { + 'Orthonormal' : 1, + }, + 'Cl2-.ezfio' : { + 'Orthonormal' : 1, + }, + 'Cl2.ezfio' : { + 'Orthonormal' : 1, + }, + 'Cl2+.ezfio' : { + 'Orthonormal' : 1, + }, + 'Cl-.ezfio' : { + 'Orthonormal' : 1, + }, + 'Cl.ezfio' : { + 'Orthonormal' : 1, + }, + 'Cl+.ezfio' : { + 'Orthonormal' : 1, + }, + 'ClH2+.ezfio' : { + 'Orthonormal' : 1, + }, + 'ClH.ezfio' : { + 'Orthonormal' : 1, + }, + 'ClH+.ezfio' : { + 'Orthonormal' : 1, + }, + 'ClS.ezfio' : { + 'Orthonormal' : 1, + }, + 'ClSiH3.ezfio' : { + 'Orthonormal' : 1, + }, + 'CN-.ezfio' : { + 'Orthonormal' : 1, + }, + 'CN.ezfio' : { + 'Orthonormal' : 1, + }, + 'CO2.ezfio' : { + 'Orthonormal' : 1, + }, + 'CO.ezfio' : { + 'Orthonormal' : 1, + }, + 'CO+.ezfio' : { + 'Orthonormal' : 1, + }, + 'COS.ezfio' : { + 'Orthonormal' : 1, + }, + 'CP.ezfio' : { + 'Orthonormal' : 1, + }, + 'CS2.ezfio' : { + 'Orthonormal' : 1, + }, + 'CS.ezfio' : { + 'Orthonormal' : 1, + }, + 'CS+.ezfio' : { + 'Orthonormal' : 1, + }, + 'CSi.ezfio' : { + 'Orthonormal' : 1, + }, + 'F2.ezfio' : { + 'Orthonormal' : 1, + }, + 'FAl.ezfio' : { + 'Orthonormal' : 1, + }, + 'FCl.ezfio' : { + 'Orthonormal' : 1, + }, + 'FCl+.ezfio' : { + 'Orthonormal' : 1, + }, + 'F-.ezfio' : { + 'Orthonormal' : 1, + }, + 'F.ezfio' : { + 'Orthonormal' : 1, + }, + 'F+.ezfio' : { + 'Orthonormal' : 1, + }, + 'FH.ezfio' : { + 'Orthonormal' : 1, + }, + 'FH+.ezfio' : { + 'Orthonormal' : 1, + }, + 'FMg.ezfio' : { + 'Orthonormal' : 1, + }, + 'FNa.ezfio' : { + 'Orthonormal' : 1, + }, + 'FP.ezfio' : { + 'Orthonormal' : 1, + }, + 'FS.ezfio' : { + 'Orthonormal' : 1, + }, + 'FSi.ezfio' : { + 'Orthonormal' : 1, + }, + 'FSiH3.ezfio' : { + 'Orthonormal' : 1, + }, + 'H2CNH.ezfio' : { + 'Orthonormal' : 1, + }, + 'H2CO.ezfio' : { + 'Orthonormal' : 1, + }, + 'H2CPH.ezfio' : { + 'Orthonormal' : 1, + }, + 'H2CS.ezfio' : { + 'Orthonormal' : 1, + }, + 'H2.ezfio' : { + 'Orthonormal' : 1, + }, + 'H2NNH2.ezfio' : { + 'Orthonormal' : 1, + }, + 'H2PPH2.ezfio' : { + 'Orthonormal' : 1, + }, + 'H3CCl.ezfio' : { + 'Orthonormal' : 1, + }, + 'H3CF.ezfio' : { + 'Orthonormal' : 1, + }, + 'H3CNH2.ezfio' : { + 'Orthonormal' : 1, + }, + 'H3COH.ezfio' : { + 'Orthonormal' : 1, + }, + 'H3CSH.ezfio' : { + 'Orthonormal' : 1, + }, + 'H3SiSiH3.ezfio' : { + 'Orthonormal' : 1, + }, + 'HBO.ezfio' : { + 'Orthonormal' : 1, + }, + 'HBS.ezfio' : { + 'Orthonormal' : 1, + }, + 'HCF.ezfio' : { + 'Orthonormal' : 1, + }, + 'HCN.ezfio' : { + 'Orthonormal' : 1, + }, + 'HCO.ezfio' : { + 'Orthonormal' : 1, + }, + 'HCP.ezfio' : { + 'Orthonormal' : 1, + }, + 'H.ezfio' : { + 'Orthonormal' : 1, + }, + 'HNO.ezfio' : { + 'Orthonormal' : 1, + }, + 'HOCl.ezfio' : { + 'Orthonormal' : 1, + }, + 'HOF.ezfio' : { + 'Orthonormal' : 1, + }, + 'HOMg.ezfio' : { + 'Orthonormal' : 1, + }, + 'HONa.ezfio' : { + 'Orthonormal' : 1, + }, + 'HOO.ezfio' : { + 'Orthonormal' : 1, + }, + 'HOOH.ezfio' : { + 'Orthonormal' : 1, + }, + 'HSSH.ezfio' : { + 'Orthonormal' : 1, + }, + 'Li2.ezfio' : { + 'Orthonormal' : 1, + }, + 'LiCl.ezfio' : { + 'Orthonormal' : 1, + }, + 'Li.ezfio' : { + 'Orthonormal' : 1, + }, + 'Li+.ezfio' : { + 'Orthonormal' : 1, + }, + 'LiF.ezfio' : { + 'Orthonormal' : 1, + }, + 'LiH.ezfio' : { + 'Orthonormal' : 1, + }, + 'LiN.ezfio' : { + 'Orthonormal' : 1, + }, + 'LiO.ezfio' : { + 'Orthonormal' : 1, + }, + 'LiOH.ezfio' : { + 'Orthonormal' : 1, + }, + 'MgCl.ezfio' : { + 'Orthonormal' : 1, + }, + 'Mg.ezfio' : { + 'Orthonormal' : 1, + }, + 'Mg+.ezfio' : { + 'Orthonormal' : 1, + }, + 'MgH.ezfio' : { + 'Orthonormal' : 1, + }, + 'MgS.ezfio' : { + 'Orthonormal' : 1, + }, + 'N2.ezfio' : { + 'Orthonormal' : 1, + }, + 'N2+.ezfio' : { + 'Orthonormal' : 1, + }, + 'Na2.ezfio' : { + 'Orthonormal' : 1, + }, + 'NaCl.ezfio' : { + 'Orthonormal' : 1, + }, + 'Na.ezfio' : { + 'Orthonormal' : 1, + }, + 'Na+.ezfio' : { + 'Orthonormal' : 1, + }, + 'NaH.ezfio' : { + 'Orthonormal' : 1, + }, + 'N.ezfio' : { + 'Orthonormal' : 1, + }, + 'N+.ezfio' : { + 'Orthonormal' : 1, + }, + 'NF.ezfio' : { + 'Orthonormal' : 1, + }, + 'NH2-.ezfio' : { + 'Orthonormal' : 1, + }, + 'NH2.ezfio' : { + 'Orthonormal' : 1, + }, + 'NH3.ezfio' : { + 'Orthonormal' : 1, + }, + 'NH3+.ezfio' : { + 'Orthonormal' : 1, + }, + 'NH4+.ezfio' : { + 'Orthonormal' : 1, + }, + 'NH-.ezfio' : { + 'Orthonormal' : 1, + }, + 'NH.ezfio' : { + 'Orthonormal' : 1, + }, + 'NO-.ezfio' : { + 'Orthonormal' : 1, + }, + 'NO.ezfio' : { + 'Orthonormal' : 1, + }, + 'NP.ezfio' : { + 'Orthonormal' : 1, + }, + 'NS.ezfio' : { + 'Orthonormal' : 1, + }, + 'NSi.ezfio' : { + 'Orthonormal' : 1, + }, + 'O2Cl.ezfio' : { + 'Orthonormal' : 1, + }, + 'O2-.ezfio' : { + 'Orthonormal' : 1, + }, + 'O2.ezfio' : { + 'Orthonormal' : 1, + }, + 'O2+.ezfio' : { + 'Orthonormal' : 1, + }, + 'O2S.ezfio' : { + 'Orthonormal' : 1, + }, + 'O2Si.ezfio' : { + 'Orthonormal' : 1, + }, + 'O3.ezfio' : { + 'Orthonormal' : 1, + }, + 'OCl.ezfio' : { + 'Orthonormal' : 1, + }, + 'O-.ezfio' : { + 'Orthonormal' : 1, + }, + 'O.ezfio' : { + 'Orthonormal' : 1, + }, + 'O+.ezfio' : { + 'Orthonormal' : 1, + }, + 'OH2.ezfio' : { + 'Orthonormal' : 1, + }, + 'OH2+.ezfio' : { + 'Orthonormal' : 1, + }, + 'OH3+.ezfio' : { + 'Orthonormal' : 1, + }, + 'OH-.ezfio' : { + 'Orthonormal' : 1, + }, + 'OH.ezfio' : { + 'Orthonormal' : 1, + }, + 'OH+.ezfio' : { + 'Orthonormal' : 1, + }, + 'OMg.ezfio' : { + 'Orthonormal' : 1, + }, + 'ONa.ezfio' : { + 'Orthonormal' : 1, + }, + 'OP-.ezfio' : { + 'Orthonormal' : 1, + }, + 'OP.ezfio' : { + 'Orthonormal' : 1, + }, + 'OPH.ezfio' : { + 'Orthonormal' : 1, + }, + 'OS.ezfio' : { + 'Orthonormal' : 1, + }, + 'OSi.ezfio' : { + 'Orthonormal' : 1, + }, + 'P2.ezfio' : { + 'Orthonormal' : 1, + }, + 'P2+.ezfio' : { + 'Orthonormal' : 1, + }, + 'PCl.ezfio' : { + 'Orthonormal' : 1, + }, + 'P-.ezfio' : { + 'Orthonormal' : 1, + }, + 'P.ezfio' : { + 'Orthonormal' : 1, + }, + 'PH2-.ezfio' : { + 'Orthonormal' : 1, + }, + 'PH2.ezfio' : { + 'Orthonormal' : 1, + }, + 'PH2+.ezfio' : { + 'Orthonormal' : 1, + }, + 'PH3.ezfio' : { + 'Orthonormal' : 1, + }, + 'PH3+.ezfio' : { + 'Orthonormal' : 1, + }, + 'PH4+.ezfio' : { + 'Orthonormal' : 1, + }, + 'PH-.ezfio' : { + 'Orthonormal' : 1, + }, + 'PH.ezfio' : { + 'Orthonormal' : 1, + }, + 'PS.ezfio' : { + 'Orthonormal' : 1, + }, + 'S2-.ezfio' : { + 'Orthonormal' : 1, + }, + 'S2.ezfio' : { + 'Orthonormal' : 1, + }, + 'S-.ezfio' : { + 'Orthonormal' : 1, + }, + 'S.ezfio' : { + 'Orthonormal' : 1, + }, + 'S+.ezfio' : { + 'Orthonormal' : 1, + }, + 'SH2.ezfio' : { + 'Orthonormal' : 1, + }, + 'SH2+.ezfio' : { + 'Orthonormal' : 1, + }, + 'SH3+.ezfio' : { + 'Orthonormal' : 1, + }, + 'SH-.ezfio' : { + 'Orthonormal' : 1, + }, + 'SH.ezfio' : { + 'Orthonormal' : 1, + }, + 'SH+.ezfio' : { + 'Orthonormal' : 1, + }, + 'Si2.ezfio' : { + 'Orthonormal' : 1, + }, + 'SiCl.ezfio' : { + 'Orthonormal' : 1, + }, + 'Si-.ezfio' : { + 'Orthonormal' : 1, + }, + 'Si.ezfio' : { + 'Orthonormal' : 1, + }, + 'SiH2_1A1.ezfio' : { + 'Orthonormal' : 1, + }, + 'SiH2_3B1.ezfio' : { + 'Orthonormal' : 1, + }, + 'SiH2-.ezfio' : { + 'Orthonormal' : 1, + }, + 'SiH3-.ezfio' : { + 'Orthonormal' : 1, + }, + 'SiH3.ezfio' : { + 'Orthonormal' : 1, + }, + 'SiH4.ezfio' : { + 'Orthonormal' : 1, + }, + 'SiH4+.ezfio' : { + 'Orthonormal' : 1, + }, + 'SiH-.ezfio' : { + 'Orthonormal' : 1, + }, + 'SiH.ezfio' : { + 'Orthonormal' : 1, + }, + 'SiS.ezfio' : { + 'Orthonormal' : 1, + }, +} diff --git a/src/MonoInts/tests/mo_pot.irp.f b/src/MonoInts/tests/mo_pot.irp.f new file mode 100644 index 00000000..625ababc --- /dev/null +++ b/src/MonoInts/tests/mo_pot.irp.f @@ -0,0 +1,12 @@ +program test mo_pot + implicit none + integer :: i, j + do i=1,mo_tot_num + do j=1,i + if (abs(mo_nucl_elec_integral(i,j)) > 1.d-9) then + print '(I4,A,I4,2x,A, 2x,e16.8)' , i,',',j, ' : ', mo_nucl_elec_integral(i,j) + endif + enddo + enddo +end + diff --git a/src/MonoInts/tests/mo_pot.ref b/src/MonoInts/tests/mo_pot.ref new file mode 100644 index 00000000..94566418 --- /dev/null +++ b/src/MonoInts/tests/mo_pot.ref @@ -0,0 +1,44923 @@ +data = { + 'AlCl.ezfio' : { + '1, 1' : -0.28467662E+03, +'2, 1' : -0.87966468E-04, +'2, 2' : -0.16779744E+03, +'3, 1' : -0.48288056E+02, +'3, 2' : 0.13229147E-02, +'3, 3' : -0.59495427E+02, +'4, 1' : 0.12952913E+00, +'4, 2' : 0.83701483E-03, +'4, 3' : -0.17065471E+00, +'4, 4' : -0.57613352E+02, +'5, 5' : -0.57599803E+02, +'6, 6' : -0.57599803E+02, +'7, 1' : 0.89954417E-02, +'7, 2' : -0.26228583E+02, +'7, 3' : 0.70878313E-02, +'7, 4' : 0.72928065E-02, +'7, 7' : -0.34678749E+02, +'8, 5' : 0.25770138E-02, +'8, 6' : -0.24503763E-02, +'8, 8' : -0.32781380E+02, +'9, 5' : -0.24503763E-02, +'9, 6' : -0.25770138E-02, +'9, 9' : -0.32781380E+02, +'10, 1' : -0.41158029E-01, +'10, 2' : -0.26788069E+00, +'10, 3' : -0.29818269E-01, +'10, 4' : -0.30608056E-01, +'10, 7' : 0.31784700E+00, +'10, 10' : -0.32847386E+02, +'11, 1' : 0.13680115E+02, +'11, 2' : 0.90487385E+00, +'11, 3' : 0.92303579E+01, +'11, 4' : 0.49844418E+00, +'11, 7' : 0.62907086E+00, +'11, 10' : -0.59858166E+00, +'11, 11' : -0.17754357E+02, +'12, 1' : -0.26702419E+01, +'12, 2' : 0.33965363E+01, +'12, 3' : -0.18038819E+01, +'12, 4' : 0.60628047E+01, +'12, 7' : 0.23301884E+01, +'12, 10' : -0.88137149E+00, +'12, 11' : 0.13407589E+00, +'12, 12' : -0.14809942E+02, +'13, 5' : -0.40167603E+01, +'13, 6' : 0.57516980E+01, +'13, 8' : -0.56533829E+00, +'13, 9' : -0.11516334E+00, +'13, 13' : -0.14885054E+02, +'14, 5' : -0.57516980E+01, +'14, 6' : -0.40167603E+01, +'14, 8' : -0.11516334E+00, +'14, 9' : 0.56533829E+00, +'14, 14' : -0.14885054E+02, +'15, 1' : -0.86737360E+00, +'15, 2' : 0.46333276E+01, +'15, 3' : -0.56843095E+00, +'15, 4' : -0.31548747E+01, +'15, 7' : 0.31821705E+01, +'15, 10' : 0.16489994E+01, +'15, 11' : 0.87224535E+00, +'15, 12' : 0.18208497E+01, +'15, 15' : -0.10506800E+02, +'16, 5' : 0.72955687E+00, +'16, 6' : -0.15252166E+01, +'16, 8' : -0.21440541E+01, +'16, 9' : -0.81786684E+00, +'16, 13' : 0.13454667E+01, +'16, 14' : -0.22191428E+00, +'16, 16' : -0.78610047E+01, +'17, 5' : -0.15252166E+01, +'17, 6' : -0.72955687E+00, +'17, 8' : 0.81786684E+00, +'17, 9' : -0.21440541E+01, +'17, 13' : -0.22191428E+00, +'17, 14' : -0.13454667E+01, +'17, 17' : -0.78610047E+01, +'18, 1' : -0.33674014E+01, +'18, 2' : 0.14022200E+01, +'18, 3' : -0.22555138E+01, +'18, 4' : -0.16257465E+01, +'18, 7' : 0.95116283E+00, +'18, 10' : -0.11712814E+01, +'18, 11' : 0.19780800E+01, +'18, 12' : 0.16642832E+00, +'18, 15' : -0.15556697E+01, +'18, 18' : -0.77111168E+01, +'19, 1' : -0.45591831E+00, +'19, 2' : -0.50368455E+01, +'19, 3' : -0.31627270E+00, +'19, 4' : 0.11771089E+01, +'19, 7' : -0.33085080E+01, +'19, 10' : -0.19406593E+00, +'19, 11' : 0.57497049E+00, +'19, 12' : 0.65471074E+00, +'19, 15' : 0.27058614E+01, +'19, 18' : 0.39510122E+00, +'19, 19' : -0.84146627E+01, +'20, 5' : -0.32540135E+00, +'20, 6' : -0.28645944E+00, +'20, 8' : 0.36633893E+00, +'20, 9' : -0.41172222E+01, +'20, 13' : -0.42869633E-01, +'20, 14' : 0.38043015E+00, +'20, 16' : -0.77344748E+00, +'20, 17' : -0.27341925E+01, +'20, 20' : -0.96762678E+01, +'21, 5' : -0.28645944E+00, +'21, 6' : 0.32540135E+00, +'21, 8' : 0.41172222E+01, +'21, 9' : 0.36633893E+00, +'21, 13' : 0.38043015E+00, +'21, 14' : 0.42869633E-01, +'21, 16' : 0.27341925E+01, +'21, 17' : -0.77344748E+00, +'21, 21' : -0.96762678E+01, +'22, 1' : 0.90023756E+00, +'22, 2' : -0.28276063E+00, +'22, 3' : 0.56866549E+00, +'22, 4' : 0.20549066E+01, +'22, 7' : -0.17228471E+00, +'22, 10' : 0.39948055E+01, +'22, 11' : -0.13008125E+00, +'22, 12' : -0.36867760E+00, +'22, 15' : -0.76983593E-01, +'22, 18' : 0.23131413E+01, +'22, 19' : -0.12634208E+01, +'22, 22' : -0.10389283E+02, +'23, 23' : 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a/src/NEEDED_MODULES b/src/NEEDED_MODULES index 33f2ca78..274f78af 100644 --- a/src/NEEDED_MODULES +++ b/src/NEEDED_MODULES @@ -1 +1 @@ -AOs Bitmask Electrons Ezfio_files MOs Nuclei Output Utils Hartree_Fock BiInts MonoInts +AOs Bitmask Electrons Ezfio_files MOs Nuclei Output Utils Hartree_Fock BiInts MonoInts MOGuess Dets DensityMatrix diff --git a/src/Utils/util.irp.f b/src/Utils/util.irp.f index 00ea2cd4..bf662e74 100644 --- a/src/Utils/util.irp.f +++ b/src/Utils/util.irp.f @@ -1,3 +1,18 @@ +BEGIN_PROVIDER [ logical, all_utils ] + implicit none + BEGIN_DOC + ! Dummy provider to provide all utils + END_DOC +! Do not move this : it greps itself +BEGIN_SHELL [ /bin/bash ] + for i in $(grep "BEGIN_PROVIDER" $QPACKAGE_ROOT/src/Utils/*.irp.f | cut -d ',' -f 2 | cut -d ']' -f 1 | tail --lines=+3 ) + do + echo PROVIDE $i + done +END_SHELL + +END_PROVIDER + double precision function binom_func(i,j) implicit none BEGIN_DOC @@ -162,7 +177,6 @@ BEGIN_PROVIDER [ double precision, inv_int, (128) ] do i=1,size(inv_int) inv_int(i) = 1.d0/dble(i) enddo - END_PROVIDER subroutine wall_time(t)