From 913a294ffc30c28d04c7747e336b8153c2c18056 Mon Sep 17 00:00:00 2001 From: wenfei-li Date: Tue, 18 Jul 2023 15:32:29 +0800 Subject: [PATCH 1/3] Added interface for calculation of rhoij --- source/module_cell/module_paw/CMakeLists.txt | 1 - source/module_cell/module_paw/paw_atom.cpp | 2 + source/module_cell/module_paw/paw_cell.cpp | 67 +++++++++++++++++-- source/module_cell/module_paw/paw_cell.h | 32 +++++++-- source/module_cell/module_paw/paw_element.cpp | 6 ++ .../module_cell/module_paw/paw_interface.cpp | 14 ---- source/module_cell/module_paw/paw_sphbes.cpp | 5 ++ .../module_paw/test/CMakeLists.txt | 4 +- .../module_cell/module_paw/test/test_paw1.cpp | 2 +- 9 files changed, 106 insertions(+), 27 deletions(-) delete mode 100644 source/module_cell/module_paw/paw_interface.cpp diff --git a/source/module_cell/module_paw/CMakeLists.txt b/source/module_cell/module_paw/CMakeLists.txt index 381b0becc48..694cd9e7d3a 100644 --- a/source/module_cell/module_paw/CMakeLists.txt +++ b/source/module_cell/module_paw/CMakeLists.txt @@ -2,7 +2,6 @@ add_library( paw OBJECT paw_element.cpp - paw_interface.cpp paw_sphbes.cpp paw_cell.cpp ) diff --git a/source/module_cell/module_paw/paw_atom.cpp b/source/module_cell/module_paw/paw_atom.cpp index 61b285cfe81..091e40e2013 100644 --- a/source/module_cell/module_paw/paw_atom.cpp +++ b/source/module_cell/module_paw/paw_atom.cpp @@ -9,6 +9,8 @@ void Paw_Atom::init_paw_atom(const int nproj_in) rhoij.resize(nproj*(nproj + 1) / 2); rhoijp.resize(nproj*(nproj + 1) / 2); rhoijselect.resize(nproj*(nproj + 1) / 2); + + this -> reset_rhoij(); } void Paw_Atom::set_ca(std::vector> & ca_in, const double weight_in) diff --git a/source/module_cell/module_paw/paw_cell.cpp b/source/module_cell/module_paw/paw_cell.cpp index a5b3d2eee9f..550d7c75a77 100644 --- a/source/module_cell/module_paw/paw_cell.cpp +++ b/source/module_cell/module_paw/paw_cell.cpp @@ -41,6 +41,14 @@ void Paw_Cell::init_paw_cell( this->map_paw_proj(); + paw_atom_list.resize(nat); + for(int iat = 0; iat < nat; iat ++) + { + int it = atom_type[iat]; + int nproj = paw_element_list[it].get_mstates(); + paw_atom_list[iat].init_paw_atom(nproj); + } + eigts1.resize(nat); eigts2.resize(nat); eigts3.resize(nat); @@ -70,15 +78,17 @@ void Paw_Cell::init_paw_cell( // exp(-i(k+G)R_I) = exp(-ikR_I) exp(-iG_xR_Ix) exp(-iG_yR_Iy) exp(-iG_zR_Iz) void Paw_Cell::set_paw_k( - const int npw, const double * kpt, + const int npw_in, const double * kpt, const int * ig_to_ix, const int * ig_to_iy, const int * ig_to_iz, - const double ** kpg) + const double ** kpg, const double tpiba) { ModuleBase::TITLE("Paw_Element","set_paw_k"); const double pi = 3.141592653589793238462643383279502884197; const double twopi = 2.0 * pi; + this -> npw = npw_in; + struc_fact.resize(nat); for(int iat = 0; iat < nat; iat ++) { @@ -103,6 +113,12 @@ void Paw_Cell::set_paw_k( } this -> set_ylm(npw, kpg); + + gnorm.resize(npw); + for(int ipw = 0; ipw < npw; ipw ++) + { + gnorm[ipw] = std::sqrt(kpg[ipw][0]*kpg[ipw][0] + kpg[ipw][1]*kpg[ipw][1] + kpg[ipw][2]*kpg[ipw][2]) * tpiba; + } } void Paw_Cell::map_paw_proj() @@ -156,10 +172,10 @@ void Paw_Cell::map_paw_proj() assert(iproj == nproj_tot); } -void Paw_Cell::set_ylm(const int npw, const double ** kpg) +void Paw_Cell::set_ylm(const int npw_in, const double ** kpg) { - ylm_k.resize(npw); - for(int ipw = 0; ipw < npw; ipw ++) + ylm_k.resize(npw_in); + for(int ipw = 0; ipw < npw_in; ipw ++) { ylm_k[ipw] = calc_ylm(lmax, kpg[ipw]); } @@ -289,4 +305,45 @@ double Paw_Cell::ass_leg_pol(const int l, const int m, const double arg) return pll; } } +} + +void Paw_Cell::accumulate_rhoij(const double * psi, const double weight) +{ + ModuleBase::TITLE("Paw_Cell","accumulate_rhoij"); + + const std::complex neg_i = std::complex(0.0,-1.0); + + for(int iat = 0; iat < nat; iat ++) + { + // ca : + // = \sum_G [\int f(r)r^2j_l(r)dr] * [(-i)^l] * [ylm(\hat{G})] * [exp(-GR_I)] *psi(G) + // = \sum_ipw ptilde * fact * ylm * sk * psi (in the code below) + std::vector> ca; + + int it = atom_type[iat]; + int nproj = paw_element_list[it].get_mstates(); + + ca.resize(nproj); + + for(int ip = 0; ip < nproj; ip ++) + { + const int l = paw_element_list[it].get_lstate()[ip]; + const int m = paw_element_list[it].get_mstate()[ip]; + const int lm_ind = l*l + l + m; + const std::complex fact = std::pow(neg_i,l); + + ca[ip] = 0.0; + for(int ipw = 0; ipw < npw; ipw ++) + { + const double ptilde = paw_element_list[it].get_ptilde(ip,gnorm[ipw]); + const double ylm = ylm_k[ipw][lm_ind]; + const std::complex sk = struc_fact[iat][ipw]; + + ca[ip] += fact * ptilde * ylm * sk * psi[ipw]; + } + } + + paw_atom_list[iat].set_ca(ca, weight); + paw_atom_list[iat].accumulate_rhoij(); + } } \ No newline at end of file diff --git a/source/module_cell/module_paw/paw_cell.h b/source/module_cell/module_paw/paw_cell.h index 98b669949f8..79dcae4a776 100644 --- a/source/module_cell/module_paw/paw_cell.h +++ b/source/module_cell/module_paw/paw_cell.h @@ -11,6 +11,7 @@ #include #include "paw_element.h" +#include "paw_atom.h" class Paw_Cell { @@ -29,11 +30,17 @@ class Paw_Cell // Given a list of k points, calculate the structure factors // exp(-i(k+G)R_I) = exp(-ikR_I) exp(-iG_xR_Ix) exp(-iG_yR_Iy) exp(-iG_zR_Iz) - // as well as the spherical harmonics Ylm(k+G) + // as well as the spherical harmonics Ylm(k+G), and gnorm void set_paw_k( - const int npw, const double * kpt, + const int npw_in, const double * kpt, const int * ig_to_ix, const int * ig_to_iy, const int * ig_to_iz, - const double ** kpg); + const double ** kpg, const double tpiba); + + // This is one of the core functionalities of this class, which reads a wavefunction + // psi(G), calculates its overlap with all projectors , + // then accumulates the contribution of this wavefunction to rhoij + // Note k-point information is not passed here, but prepared in set_paw_k + void accumulate_rhoij(const double * psi, const double weight); int get_nproj_tot(){return nproj_tot;} // map projector to atom @@ -65,6 +72,9 @@ class Paw_Cell // array of paw_element std::vector paw_element_list; + // array of paw_atom + std::vector paw_atom_list; + int nproj_tot; // total number of projectors std::vector iprj_to_ia; // map projector to atom std::vector iprj_to_im; // map projector to mstate of that element @@ -84,6 +94,8 @@ class Paw_Cell // FFT grid int nx, ny, nz; + int npw; + // structure factor ('eigts1-3' from structure_factor class) // stores exp(- i G R_I) where G = (Gx,0,0), (0,Gy,0) and (0,0,Gz) std::vector>> eigts1; @@ -91,12 +103,24 @@ class Paw_Cell std::vector>> eigts3; // structure factor of (k+G) for current k point + // dimension : natom * npw std::vector>> struc_fact; // spherical harmonics Y_lm (k+G) for current k point + // dimension : npw * #. (l,m) channels + // This thing is calculated on the fly in treatment of nonlocal PP in ABACUS + // but is calculated and stored in ABINIT + // I'm going to follow the latter std::vector> ylm_k; - void set_ylm(const int npw, const double ** kpg); + // dimension : npw + // norm of (k+G), used for interpolation of ptilde(G) + // this is also calculated on the fly in nonlocal PP + // but since it has same dimension of dim 1 of ylm_k + // I'd rather also calculate it once and save it + std::vector gnorm; + + void set_ylm(const int npw_in, const double ** kpg); }; diff --git a/source/module_cell/module_paw/paw_element.cpp b/source/module_cell/module_paw/paw_element.cpp index 0f7e62608d9..09a2da85d24 100644 --- a/source/module_cell/module_paw/paw_element.cpp +++ b/source/module_cell/module_paw/paw_element.cpp @@ -2,6 +2,12 @@ #include "module_base/tool_title.h" #include "module_base/tool_quit.h" +void Paw_Element::init_paw_element(const double ecutwfc_in, const double cell_factor_in) +{ + this -> ecutwfc = ecutwfc_in; + this -> cell_factor = cell_factor_in; +} + void Paw_Element::read_paw_xml(std::string filename) { ModuleBase::TITLE("Paw_Element","read_paw_xml"); diff --git a/source/module_cell/module_paw/paw_interface.cpp b/source/module_cell/module_paw/paw_interface.cpp deleted file mode 100644 index 1957b99e7c1..00000000000 --- a/source/module_cell/module_paw/paw_interface.cpp +++ /dev/null @@ -1,14 +0,0 @@ -#include "paw_element.h" -#include "module_base/tool_title.h" -#include "module_base/tool_quit.h" - -void Paw_Element::init_paw_element(const double ecutwfc_in, const double cell_factor_in) -{ - this -> ecutwfc = ecutwfc_in; - this -> cell_factor = cell_factor_in; -} - -double Paw_Element::get_ptilde(const int istate_in, const double q_in) -{ - return this->splint(qgrid, ptilde_q[istate_in], d2ptilde_q[istate_in], q_in); -} \ No newline at end of file diff --git a/source/module_cell/module_paw/paw_sphbes.cpp b/source/module_cell/module_paw/paw_sphbes.cpp index 9dc47b50d64..ce097feec1d 100644 --- a/source/module_cell/module_paw/paw_sphbes.cpp +++ b/source/module_cell/module_paw/paw_sphbes.cpp @@ -2,6 +2,11 @@ #include "module_base/tool_title.h" #include "module_base/tool_quit.h" +double Paw_Element::get_ptilde(const int istate_in, const double q_in) +{ + return this->splint(qgrid, ptilde_q[istate_in], d2ptilde_q[istate_in], q_in); +} + // ptilde_l(q) = int_0^{rc} dr r ptilde_l(r) j_l(qr) // and 2nd derivative d2ptilde_l(q) for spline void Paw_Element::transform_ptilde() diff --git a/source/module_cell/module_paw/test/CMakeLists.txt b/source/module_cell/module_paw/test/CMakeLists.txt index e3a5e6d1688..c8cd2dc341a 100644 --- a/source/module_cell/module_paw/test/CMakeLists.txt +++ b/source/module_cell/module_paw/test/CMakeLists.txt @@ -10,13 +10,13 @@ install(FILES sphbes_ref.dat func.dat qlist.dat fq_ref.dat AddTest( TARGET Test_Paw LIBS ${math_libs} base device - SOURCES test_paw.cpp ../paw_element.cpp ../paw_sphbes.cpp ../paw_interface.cpp + SOURCES test_paw.cpp ../paw_element.cpp ../paw_sphbes.cpp ../paw_atom.cpp ) AddTest( TARGET Test_Paw1 LIBS ${math_libs} base device - SOURCES test_paw1.cpp ../paw_element.cpp ../paw_sphbes.cpp ../paw_interface.cpp ../paw_cell.cpp + SOURCES test_paw1.cpp ../paw_element.cpp ../paw_sphbes.cpp ../paw_cell.cpp ../paw_atom.cpp ) AddTest( diff --git a/source/module_cell/module_paw/test/test_paw1.cpp b/source/module_cell/module_paw/test/test_paw1.cpp index 8ced691da26..8d902a6f070 100644 --- a/source/module_cell/module_paw/test/test_paw1.cpp +++ b/source/module_cell/module_paw/test/test_paw1.cpp @@ -263,7 +263,7 @@ TEST_F(Test_PAW_Cell_k, test_paw) ifs_kpg >> ig >> kpg[i][0] >> kpg[i][1] >> kpg[i][2]; } - paw_cell.set_paw_k(npw, kpt, ig_to_ix, ig_to_iy, ig_to_iz, (const double **) kpg); + paw_cell.set_paw_k(npw, kpt, ig_to_ix, ig_to_iy, ig_to_iz, (const double **) kpg, 1.0); delete[] ig_to_ix; delete[] ig_to_iy; From 827df4677021b4d3782de06674866381e017daed Mon Sep 17 00:00:00 2001 From: wenfei-li Date: Wed, 19 Jul 2023 17:21:04 +0800 Subject: [PATCH 2/3] Added new test case --- source/module_cell/module_paw/paw_cell.cpp | 4 +- source/module_cell/module_paw/paw_cell.h | 4 + source/module_cell/module_paw/paw_element.cpp | 6 + source/module_cell/module_paw/paw_element.h | 2 +- source/module_cell/module_paw/paw_sphbes.cpp | 11 +- .../module_paw/test/CMakeLists.txt | 1 + .../module_cell/module_paw/test/Si_test.xml | 18121 ++++++++++++++++ source/module_cell/module_paw/test/gnorm.dat | 411 + .../module_paw/test/ptilde_ref.dat | 1644 ++ .../module_cell/module_paw/test/test_paw.cpp | 39 + .../module_cell/module_paw/test/test_paw1.cpp | 8 +- 11 files changed, 20241 insertions(+), 10 deletions(-) create mode 100644 source/module_cell/module_paw/test/Si_test.xml create mode 100644 source/module_cell/module_paw/test/gnorm.dat create mode 100644 source/module_cell/module_paw/test/ptilde_ref.dat diff --git a/source/module_cell/module_paw/paw_cell.cpp b/source/module_cell/module_paw/paw_cell.cpp index 550d7c75a77..6c588731c98 100644 --- a/source/module_cell/module_paw/paw_cell.cpp +++ b/source/module_cell/module_paw/paw_cell.cpp @@ -4,6 +4,7 @@ void Paw_Cell::init_paw_cell( const double ecutwfc_in, const double cell_factor_in, + const double omega_in, const int nat_in, const int ntyp_in, const int * atom_type_in, const double ** atom_coord_in, const std::vector & filename_list_in, @@ -17,6 +18,7 @@ void Paw_Cell::init_paw_cell( this -> nx = nx_in; this -> ny = ny_in; this -> nz = nz_in; + this -> omega = omega_in; atom_coord.resize(nat); atom_type.resize(nat); @@ -335,7 +337,7 @@ void Paw_Cell::accumulate_rhoij(const double * psi, const double weight) ca[ip] = 0.0; for(int ipw = 0; ipw < npw; ipw ++) { - const double ptilde = paw_element_list[it].get_ptilde(ip,gnorm[ipw]); + const double ptilde = paw_element_list[it].get_ptilde(ip,gnorm[ipw],omega); const double ylm = ylm_k[ipw][lm_ind]; const std::complex sk = struc_fact[iat][ipw]; diff --git a/source/module_cell/module_paw/paw_cell.h b/source/module_cell/module_paw/paw_cell.h index 79dcae4a776..2d6475b57e7 100644 --- a/source/module_cell/module_paw/paw_cell.h +++ b/source/module_cell/module_paw/paw_cell.h @@ -22,6 +22,7 @@ class Paw_Cell void init_paw_cell( const double ecutwfc_in, const double cell_factor_in, + const double omega_in, const int nat_in, const int ntyp_in, const int * atom_type_in, const double ** atom_coord_in, const std::vector & filename_list_in, @@ -91,6 +92,9 @@ class Paw_Cell std::vector atom_type; // the element type of each atom std::vector> atom_coord; // Cartesian coordinate of each atom (in Bohr) + // volume of cell + double omega; + // FFT grid int nx, ny, nz; diff --git a/source/module_cell/module_paw/paw_element.cpp b/source/module_cell/module_paw/paw_element.cpp index 09a2da85d24..a78f78b885e 100644 --- a/source/module_cell/module_paw/paw_element.cpp +++ b/source/module_cell/module_paw/paw_element.cpp @@ -83,6 +83,12 @@ void Paw_Element::read_paw_xml(std::string filename) // ============================================================ line = this->scan_file(ifs, "extract_string(line,"eq="); + if(grid_type != "r=a*(exp(d*i)-1)") + { + ModuleBase::WARNING_QUIT("read_paw_xml","grid type not implemented yet!"); + } + rstep = this->extract_double(line,"a="); lstep = this->extract_double(line,"d="); int istart = this->extract_int(line,"istart="); diff --git a/source/module_cell/module_paw/paw_element.h b/source/module_cell/module_paw/paw_element.h index 4c979074bc6..5808fe06c95 100644 --- a/source/module_cell/module_paw/paw_element.h +++ b/source/module_cell/module_paw/paw_element.h @@ -137,7 +137,7 @@ class Paw_Element int get_lmax(){return lmax;} // return ptilde_q for a given channel at a given q_in, using spline - double get_ptilde(const int istate_in, const double q_in); + double get_ptilde(const int istate_in, const double q_in, const double omega); private: diff --git a/source/module_cell/module_paw/paw_sphbes.cpp b/source/module_cell/module_paw/paw_sphbes.cpp index ce097feec1d..c928ac451c7 100644 --- a/source/module_cell/module_paw/paw_sphbes.cpp +++ b/source/module_cell/module_paw/paw_sphbes.cpp @@ -2,9 +2,12 @@ #include "module_base/tool_title.h" #include "module_base/tool_quit.h" -double Paw_Element::get_ptilde(const int istate_in, const double q_in) +double Paw_Element::get_ptilde(const int istate_in, const double q_in, const double omega) { - return this->splint(qgrid, ptilde_q[istate_in], d2ptilde_q[istate_in], q_in); + // multiply by a factor 4pi / sqrt(omega) + const double factor = 4.0 * 3.141592653589793238462643383279502884197 / std::sqrt(omega); + + return this->splint(qgrid, ptilde_q[istate_in], d2ptilde_q[istate_in], q_in) * factor; } // ptilde_l(q) = int_0^{rc} dr r ptilde_l(r) j_l(qr) @@ -80,7 +83,7 @@ double Paw_Element::spherical_bessel_transform(const int l, std::vector { for(int ir = 0; ir < nr; ir++) { - integrand[ir] = fr[ir] * rr[ir] * rr[ir]; // r j_l(qr) ptilde(r) + integrand[ir] = fr[ir] * rr[ir] * rr[ir]; // r^2 j_l(qr) ptilde(r) } } else @@ -90,7 +93,7 @@ double Paw_Element::spherical_bessel_transform(const int l, std::vector double x = rr[ir] * q; double sph_bes, tmp; this-> spherical_bessel_function(l,x,sph_bes,tmp,0); - integrand[ir] = sph_bes * fr[ir] * rr[ir] * rr[ir]; // r j_l(qr) ptilde(r) + integrand[ir] = sph_bes * fr[ir] * rr[ir] * rr[ir]; // r^2 j_l(qr) ptilde(r) } } diff --git a/source/module_cell/module_paw/test/CMakeLists.txt b/source/module_cell/module_paw/test/CMakeLists.txt index c8cd2dc341a..e90a1c38a9d 100644 --- a/source/module_cell/module_paw/test/CMakeLists.txt +++ b/source/module_cell/module_paw/test/CMakeLists.txt @@ -4,6 +4,7 @@ install(FILES sphbes_ref.dat func.dat qlist.dat fq_ref.dat qlist1.dat fq.dat d2fq_ref.dat qlist2.dat fq_fit_ref.dat kpg.dat ylm_ref.dat leg_pol.dat kpg1.dat igxyz.dat ca.dat rhoij.dat + Si_test.xml gnorm.dat ptilde_ref.dat H.LDA_PW-JTH.xml Fe.GGA_PBE-JTH.xml O.GGA_PBE-JTH.xml Si.GGA_PBE-JTH.xml DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) diff --git a/source/module_cell/module_paw/test/Si_test.xml b/source/module_cell/module_paw/test/Si_test.xml new file mode 100644 index 00000000000..a390a47ea37 --- /dev/null +++ b/source/module_cell/module_paw/test/Si_test.xml @@ -0,0 +1,18121 @@ + + + + + + + + + + + + + + + + + + + 0.0000000000000000E+00 2.6339452248088373E-06 5.2839093526770813E-06 + 7.9499898060011619E-06 1.0632284599672307E-05 1.3330892344680660E-05 + 1.6045912251739853E-05 1.8777444134935260E-05 2.1525588415392628E-05 + 2.4290446124970553E-05 2.7072118909974502E-05 2.9870709034893729E-05 + 3.2686319386160970E-05 3.5519053475934838E-05 3.8369015445905309E-05 + 4.1236310071122440E-05 4.4121042763848337E-05 4.7023319577432219E-05 + 4.9943247210209679E-05 5.2880933009424963E-05 5.5836484975177678E-05 + 5.8810011764393219E-05 6.1801622694817476E-05 6.4811427749035628E-05 + 6.7839537578515284E-05 7.0886063507675192E-05 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b/source/module_cell/module_paw/test/test_paw.cpp @@ -193,4 +193,43 @@ TEST_F(Test_Spline, test_paw) EXPECT_NEAR(fq_fit,fq_fit_ref,1e-8); } +} + +class Test_Ptilde : public testing::Test +{ + protected: + + Paw_Element paw_element; + const double omega = 265.302; +}; + +TEST_F(Test_Ptilde, test_paw) +{ + paw_element.read_paw_xml("Si_test.xml"); + + const int npw = 411; + std::ifstream ifs_gnorm("gnorm.dat"); + std::ifstream ifs_ptilde("ptilde_ref.dat"); + std::vector gnorm; + gnorm.resize(npw); + + for(int ipw = 0; ipw < npw; ipw ++) + { + ifs_gnorm >> gnorm[ipw]; + } + + const int nstates = paw_element.get_nstates(); + + for(int istate = 0; istate < nstates; istate ++) + { + for(int ipw = 0; ipw < npw; ipw ++) + { + const double ptilde = paw_element.get_ptilde(istate, gnorm[ipw], omega); + double ptilde_ref; + ifs_ptilde >> ptilde_ref; + + EXPECT_NEAR(ptilde,ptilde_ref,1e-8); + } + } + } \ No newline at end of file diff --git a/source/module_cell/module_paw/test/test_paw1.cpp b/source/module_cell/module_paw/test/test_paw1.cpp index 8d902a6f070..247e9b23f1e 100644 --- a/source/module_cell/module_paw/test/test_paw1.cpp +++ b/source/module_cell/module_paw/test/test_paw1.cpp @@ -9,7 +9,7 @@ class Test_Paw_Cell : public testing::Test Paw_Cell paw_cell; - double ecut = 50.0, cell_factor = 1.2; + double ecut = 50.0, cell_factor = 1.2, omega = 1.0; int nat = 5, ntyp = 3; int atom_type[5] = {0,1,2,1,2}; // Fe,O,H,O,H std::vector filename_list; @@ -61,7 +61,7 @@ TEST_F(Test_Paw_Cell, test_paw) eigts2_in = new std::complex [ny]; eigts3_in = new std::complex [nz]; - paw_cell.init_paw_cell(ecut, cell_factor, nat, ntyp, + paw_cell.init_paw_cell(ecut, cell_factor, omega, nat, ntyp, atom_type, (const double **) atom_coord, filename_list, nx, ny, nz, eigts1_in, eigts2_in, eigts3_in); @@ -184,7 +184,7 @@ class Test_PAW_Cell_k : public testing::Test Paw_Cell paw_cell; - double ecut = 20.0, cell_factor = 1.2; + double ecut = 20.0, cell_factor = 1.2, omega = 1.0; int nat = 2, ntyp = 1; int atom_type[2] = {0,0}; // Si, Si std::vector filename_list; @@ -227,7 +227,7 @@ TEST_F(Test_PAW_Cell_k, test_paw) ifs_eigts >> eigts3_in[i]; } - paw_cell.init_paw_cell(ecut, cell_factor, nat, ntyp, + paw_cell.init_paw_cell(ecut, cell_factor, omega, nat, ntyp, atom_type, (const double **) atom_coord, filename_list, nx, ny, nz, eigts1_in, eigts2_in, eigts3_in); From a4176920767e712efd56c401bd171aa64716e985 Mon Sep 17 00:00:00 2001 From: wenfei-li Date: Fri, 21 Jul 2023 20:06:57 +0800 Subject: [PATCH 3/3] finished accumulate_rhoij, added test --- source/module_cell/module_paw/paw_cell.cpp | 171 +- source/module_cell/module_paw/paw_cell.h | 29 +- .../module_paw/test/CMakeLists.txt | 4 +- source/module_cell/module_paw/test/psi.dat | 2466 +++++++ source/module_cell/module_paw/test/rhoij1.dat | 72 + .../module_cell/module_paw/test/test_paw1.cpp | 90 +- .../module_cell/module_paw/test/vkb_ref.dat | 6576 +++++++++++++++++ 7 files changed, 9384 insertions(+), 24 deletions(-) create mode 100644 source/module_cell/module_paw/test/psi.dat create mode 100644 source/module_cell/module_paw/test/rhoij1.dat create mode 100644 source/module_cell/module_paw/test/vkb_ref.dat diff --git a/source/module_cell/module_paw/paw_cell.cpp b/source/module_cell/module_paw/paw_cell.cpp index 6c588731c98..ffc85f0aa1d 100644 --- a/source/module_cell/module_paw/paw_cell.cpp +++ b/source/module_cell/module_paw/paw_cell.cpp @@ -33,6 +33,27 @@ void Paw_Cell::init_paw_cell( atom_type[iat] = atom_type_in[iat]; } + nat_type.resize(ntyp); + atom_map.resize(nat); + + // Not sure if these will be used, but it doesn't + // hurt to prepare them I suppose + // Doesn't take much time, also not much space + int ind = 0; + for(int it = 0; it < ntyp; it ++) + { + nat_type[it] = 0; + for(int iat = 0; iat < nat; iat ++) + { + if(atom_type[iat] == it) + { + nat_type[it] ++; + atom_map[ind] = iat; + ind ++; + } + } + } + paw_element_list.resize(ntyp); assert(filename_list_in.size() == ntyp); for(int ityp = 0; ityp < ntyp; ityp ++) @@ -144,10 +165,12 @@ void Paw_Cell::map_paw_proj() iprj_to_il.resize(nproj_tot); iprj_to_l.resize(nproj_tot); iprj_to_m.resize(nproj_tot); + start_iprj_ia.resize(nat); int iproj = 0; for(int ia = 0; ia < nat; ia ++) { + start_iprj_ia[ia] = iproj; int it = atom_type[ia]; int mstates = paw_element_list[it].get_mstates(); std::vector im_to_istate = paw_element_list[it].get_im_to_istate(); @@ -309,43 +332,159 @@ double Paw_Cell::ass_leg_pol(const int l, const int m, const double arg) } } -void Paw_Cell::accumulate_rhoij(const double * psi, const double weight) +void Paw_Cell::get_vkb() { - ModuleBase::TITLE("Paw_Cell","accumulate_rhoij"); + ModuleBase::TITLE("Paw_Cell","get_vkb"); + + // Not sure if the loop structure is the best + // may need to improve the efficiency later + + // vkb = ptilde(G) + // = [\int f(r)r^2j_l(r)dr] * [(-i)^l] * [ylm(\hat{G})] * [exp(-GR_I)] + // = ptilde * fact * ylm * sk (in the code below) + vkb.resize(nproj_tot); + for(int iproj = 0; iproj < nproj_tot; iproj ++) + { + vkb[iproj].resize(npw); + } const std::complex neg_i = std::complex(0.0,-1.0); + for(int ipw = 0; ipw < npw; ipw ++) + { + int ind_at = 0; + for(int it = 0; it < ntyp; it ++) + { + const int nstates = paw_element_list[it].get_nstates(); // number of l channels + const int nproj = paw_element_list[it].get_mstates(); // number of (l,m) channels + + std::vector ptilde; + ptilde.resize(nproj); + + int iproj = 0; + for(int istate = 0; istate < nstates; istate ++) + { + const double tmp = paw_element_list[it].get_ptilde(istate,gnorm[ipw],omega); + const int l = paw_element_list[it].get_lstate()[istate]; + + for(int im = 0; im < 2*l+1; im ++) + { + ptilde[iproj] = tmp; + iproj ++; + } + } + assert(iproj == nproj); + + const int na = nat_type[it]; + for(int ia = 0; ia < na; ia ++) + { + const int iat = atom_map[ind_at+ia]; + const int proj_start = start_iprj_ia[iat]; + + for(int ip = 0; ip < nproj; ip ++) + { + const int il = paw_element_list[it].get_im_to_istate()[ip]; + const int l = paw_element_list[it].get_lstate()[il]; + const int m = paw_element_list[it].get_mstate()[ip]; + + // I put these codes in comment here as a reminder of + // how this part is treated differently from nonlocal PP + // First of all, the order of m quantum number + // in nonlocal PP (calculated using ylm_real) is 0,1,-1,2,-2,... + // but -l,-l+1,-l+2,...,l here + // Secondly, there is a factor (-1)^m which is present here + // but not in ylm_real + + /* + int m1 = 0; + if(l==1 && m == -1) m1 = 0; + if(l==1 && m == 0 ) m1 = 1; + if(l==1 && m == 1 ) m1 = -1; + */ + + //const int lm_ind = l*l + l + m1; + const int lm_ind = l*l + l + m; + + const std::complex fact = std::pow(neg_i,l); + + //const double ylm = ylm_k[ipw][lm_ind] * std::pow(-1.0,m1); + const double ylm = ylm_k[ipw][lm_ind]; + + const std::complex sk = struc_fact[iat][ipw]; + + vkb[ip+proj_start][ipw] = fact * ptilde[ip] * ylm * sk; + } + } + + ind_at += na; + } + assert(ind_at == nat); + } +} + +void Paw_Cell::accumulate_rhoij(const std::complex * psi, const double weight) +{ + ModuleBase::TITLE("Paw_Cell","accumulate_rhoij"); + for(int iat = 0; iat < nat; iat ++) { // ca : // = \sum_G [\int f(r)r^2j_l(r)dr] * [(-i)^l] * [ylm(\hat{G})] * [exp(-GR_I)] *psi(G) // = \sum_ipw ptilde * fact * ylm * sk * psi (in the code below) + // This is what is called 'becp' in nonlocal pp std::vector> ca; - int it = atom_type[iat]; - int nproj = paw_element_list[it].get_mstates(); + const int it = atom_type[iat]; + const int nproj = paw_element_list[it].get_mstates(); + const int proj_start = start_iprj_ia[iat]; ca.resize(nproj); - for(int ip = 0; ip < nproj; ip ++) + for(int iproj = 0; iproj < nproj; iproj ++) { - const int l = paw_element_list[it].get_lstate()[ip]; - const int m = paw_element_list[it].get_mstate()[ip]; - const int lm_ind = l*l + l + m; - const std::complex fact = std::pow(neg_i,l); - - ca[ip] = 0.0; + ca[iproj] = 0.0; + + // consider use blas subroutine for this part later for(int ipw = 0; ipw < npw; ipw ++) { - const double ptilde = paw_element_list[it].get_ptilde(ip,gnorm[ipw],omega); - const double ylm = ylm_k[ipw][lm_ind]; - const std::complex sk = struc_fact[iat][ipw]; - - ca[ip] += fact * ptilde * ylm * sk * psi[ipw]; + ca[iproj] += psi[ipw] * std::conj(vkb[iproj+proj_start][ipw]); } } + // ca should be summed over MPI ranks since planewave basis is distributed + // but not for now (I'll make sure serial version works first) + // Parallel_Reduce::reduce_complex_double_pool(ca.data(), nproj); + paw_atom_list[iat].set_ca(ca, weight); paw_atom_list[iat].accumulate_rhoij(); } +} + +std::vector> Paw_Cell::get_rhoij() +{ + std::vector> rhoij_all; + rhoij_all.resize(nat); + for(int iat = 0; iat < nat; iat ++) + { + rhoij_all[iat] = paw_atom_list[iat].get_rhoij(); + } + + return rhoij_all; +} + +void Paw_Cell::get_rhoijp(std::vector> & rhoijp, + std::vector> & rhoijselect, std::vector & nrhoijsel) +{ + + rhoijp.resize(nat); + rhoijselect.resize(nat); + nrhoijsel.resize(nat); + + for(int iat = 0; iat < nat; iat ++) + { + paw_atom_list[iat].convert_rhoij(); + rhoijp[iat] = paw_atom_list[iat].get_rhoijp(); + rhoijselect[iat] = paw_atom_list[iat].get_rhoijselect(); + nrhoijsel[iat] = paw_atom_list[iat].get_nrhoijsel(); + } } \ No newline at end of file diff --git a/source/module_cell/module_paw/paw_cell.h b/source/module_cell/module_paw/paw_cell.h index 2d6475b57e7..0afe9adb009 100644 --- a/source/module_cell/module_paw/paw_cell.h +++ b/source/module_cell/module_paw/paw_cell.h @@ -41,7 +41,21 @@ class Paw_Cell // psi(G), calculates its overlap with all projectors , // then accumulates the contribution of this wavefunction to rhoij // Note k-point information is not passed here, but prepared in set_paw_k - void accumulate_rhoij(const double * psi, const double weight); + void accumulate_rhoij(const std::complex * psi, const double weight); + + // returns rhoij for each atom + std::vector> get_rhoij(); + // returns rhoijp and related info for each atom + void get_rhoijp(std::vector> & rhoijp, + std::vector> & rhoijselect, std::vector & nrhoijsel); + + // calculates vkb, which stores the reciprocal space projectors + // it is of size (nproj_tot,npw), and named vkb according to + // its counterpart in nonlocal PP + void get_vkb(); + + //returns vkb + std::vector>> output_vkb(){return vkb;} int get_nproj_tot(){return nproj_tot;} // map projector to atom @@ -54,6 +68,8 @@ class Paw_Cell std::vector get_iprj_to_l() {return iprj_to_l;} // map projector to m quantum number of that element std::vector get_iprj_to_m() {return iprj_to_m;} + // start index of projector on atom ia + std::vector get_start_iprj() {return start_iprj_ia;} // max l quantum number of all elements int get_lmax(){return lmax;} @@ -82,6 +98,7 @@ class Paw_Cell std::vector iprj_to_il; // map projector to lstate of that element std::vector iprj_to_l; // map projector to l quantum number of that element std::vector iprj_to_m; // map projector to m quantum number of that element + std::vector start_iprj_ia; // start index of projector on atom ia // max l quantum number of all elements int lmax; @@ -91,15 +108,23 @@ class Paw_Cell int ntyp; std::vector atom_type; // the element type of each atom std::vector> atom_coord; // Cartesian coordinate of each atom (in Bohr) + std::vector nat_type; // #. atoms of each type + // This array arranges the indexes of atoms according to element type + // For example, if atom_type equals 0,1,2,1,2, then + // atom_map is 0,1,3,2,4 + std::vector atom_map; // volume of cell double omega; // FFT grid int nx, ny, nz; - int npw; + // The reciprocal space projectors; it is called vkb + // to be consistent with non-local PP + std::vector>> vkb; + // structure factor ('eigts1-3' from structure_factor class) // stores exp(- i G R_I) where G = (Gx,0,0), (0,Gy,0) and (0,0,Gz) std::vector>> eigts1; diff --git a/source/module_cell/module_paw/test/CMakeLists.txt b/source/module_cell/module_paw/test/CMakeLists.txt index e90a1c38a9d..bee39a448d0 100644 --- a/source/module_cell/module_paw/test/CMakeLists.txt +++ b/source/module_cell/module_paw/test/CMakeLists.txt @@ -3,8 +3,8 @@ remove_definitions(-D__MPI) install(FILES sphbes_ref.dat func.dat qlist.dat fq_ref.dat qlist1.dat fq.dat d2fq_ref.dat qlist2.dat fq_fit_ref.dat kpg.dat ylm_ref.dat leg_pol.dat kpg1.dat igxyz.dat - ca.dat rhoij.dat - Si_test.xml gnorm.dat ptilde_ref.dat + eigts.dat ca.dat rhoij.dat vkb_ref.dat + Si_test.xml gnorm.dat ptilde_ref.dat psi.dat rhoij1.dat H.LDA_PW-JTH.xml Fe.GGA_PBE-JTH.xml O.GGA_PBE-JTH.xml Si.GGA_PBE-JTH.xml DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) diff --git a/source/module_cell/module_paw/test/psi.dat b/source/module_cell/module_paw/test/psi.dat new file mode 100644 index 00000000000..876e5673e98 --- /dev/null +++ b/source/module_cell/module_paw/test/psi.dat @@ -0,0 +1,2466 @@ +(6.6637658957e-04,-2.1223720297e-04) +(2.1671472147e-03,-4.1933161974e-03) 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b/source/module_cell/module_paw/test/rhoij1.dat @@ -0,0 +1,72 @@ + 0.02188703434 + -0.06673644896 + 0.2034882207 + -1.134543361e-07 + 2.710666919e-06 + 0.06620713599 + 5.86463651e-08 + 3.894111841e-07 + 1.947941626e-06 + 0.06621693969 + -6.468749232e-07 + 1.51923826e-06 + 1.255978595e-06 + 5.153249335e-07 + 0.06620951375 + 1.53729588e-07 + -3.487439441e-06 + -0.08452117497 + -2.227129643e-06 + -1.369382834e-06 + 0.1079011939 + -7.26293686e-08 + -5.039140166e-07 + -2.49096291e-06 + -0.08453259842 + -1.276329531e-06 + 2.848537829e-06 + 0.1079143831 + 8.368731635e-07 + -1.973194344e-06 + -8.392804473e-07 + -1.292468003e-06 + -0.08452377862 + 7.72681564e-07 + 2.439506106e-06 + 0.1079039665 + 0.02188709511 + -0.06673764473 + 0.2034949456 + -4.101907869e-07 + 2.642518262e-06 + 0.06620987251 + 3.191326334e-07 + 1.813362146e-07 + -1.817637982e-06 + 0.06620277977 + -8.614672357e-08 + 6.148742837e-07 + 6.523376467e-07 + -2.906022646e-06 + 0.06620872924 + 5.48607772e-07 + -3.449561915e-06 + -0.08452473818 + 2.564476759e-06 + -7.31685773e-07 + 0.1079058318 + -4.045190771e-07 + -2.403128085e-07 + 2.008679449e-06 + -0.0845152669 + 3.157923971e-06 + -2.875868186e-06 + 0.1078932088 + 1.090596776e-07 + -7.821587661e-07 + -6.250318133e-08 + 2.668230728e-06 + -0.08452280732 + -4.928130275e-08 + -2.701677503e-06 + 0.1079027651 diff --git a/source/module_cell/module_paw/test/test_paw1.cpp b/source/module_cell/module_paw/test/test_paw1.cpp index 247e9b23f1e..d7d5f512135 100644 --- a/source/module_cell/module_paw/test/test_paw1.cpp +++ b/source/module_cell/module_paw/test/test_paw1.cpp @@ -114,6 +114,14 @@ TEST_F(Test_Paw_Cell, test_paw) EXPECT_EQ(iprj_to_m[ip],iprj_to_m_ref[ip]); } + std::vector start_iprj = paw_cell.get_start_iprj(); + EXPECT_EQ(start_iprj.size(),5); + std::vector start_iprj_ref = {0, 18, 26, 31, 39}; + for(int ia = 0; ia < 5; ia ++) + { + EXPECT_EQ(start_iprj[ia],start_iprj_ref[ia]); + } + for(int ia = 0; ia < nat; ia ++) { delete[] atom_coord[ia]; @@ -184,7 +192,7 @@ class Test_PAW_Cell_k : public testing::Test Paw_Cell paw_cell; - double ecut = 20.0, cell_factor = 1.2, omega = 1.0; + double ecut = 20.0, cell_factor = 1.2, omega = 265.302, tpiba = 0.6159985595; int nat = 2, ntyp = 1; int atom_type[2] = {0,0}; // Si, Si std::vector filename_list; @@ -210,7 +218,7 @@ TEST_F(Test_PAW_Cell_k, test_paw) eigts3_in = new std::complex [nat * (2 * nz + 1)]; filename_list.resize(1); - filename_list[0] = "Si.GGA_PBE-JTH.xml"; + filename_list[0] = "Si_test.xml"; std::ifstream ifs_eigts("eigts.dat"); @@ -243,7 +251,7 @@ TEST_F(Test_PAW_Cell_k, test_paw) //========================================= - int npw = 410; + int npw = 411; int *ig_to_ix, *ig_to_iy, *ig_to_iz; double ** kpg = new double * [npw]; double kpt[3] = {0.0,0.0,0.0}; @@ -263,7 +271,7 @@ TEST_F(Test_PAW_Cell_k, test_paw) ifs_kpg >> ig >> kpg[i][0] >> kpg[i][1] >> kpg[i][2]; } - paw_cell.set_paw_k(npw, kpt, ig_to_ix, ig_to_iy, ig_to_iz, (const double **) kpg, 1.0); + paw_cell.set_paw_k(npw, kpt, ig_to_ix, ig_to_iy, ig_to_iz, (const double **) kpg, tpiba); delete[] ig_to_ix; delete[] ig_to_iy; @@ -274,4 +282,78 @@ TEST_F(Test_PAW_Cell_k, test_paw) } delete[] kpg; + paw_cell.get_vkb(); + auto vkb = paw_cell.output_vkb(); + + EXPECT_EQ(vkb.size(),16); + EXPECT_EQ(vkb[0].size(),npw); + + std::ifstream ifs_vkb("vkb_ref.dat"); + for(int iproj = 0; iproj < 16; iproj ++) + { + for(int ipw = 0; ipw < npw; ipw ++) + { + std::complex tmp; + ifs_vkb >> tmp; + EXPECT_NEAR(tmp.real(),vkb[iproj][ipw].real(),1e-8); + EXPECT_NEAR(tmp.imag(),vkb[iproj][ipw].imag(),1e-8); + } + } + + std::complex *psi; + psi = new std::complex[npw]; + const int nband = 6; + std::vector weight={2,2,2,2,0,0}; + + std::ifstream ifs_psi("psi.dat"); + + for(int iband = 0; iband < nband; iband ++) + { + for(int ipw = 0; ipw < npw; ipw ++) + { + ifs_psi >> psi[ipw]; + } + paw_cell.accumulate_rhoij(psi,weight[iband]); + } + + delete[] psi; + + std::ifstream ifs_rhoij("rhoij1.dat"); + + std::vector> rhoij = paw_cell.get_rhoij(); + EXPECT_EQ(rhoij.size(),nat); + for(int iat = 0; iat < nat; iat ++) + { + EXPECT_EQ(rhoij[iat].size(),36); + for(int i = 0; i < 36; i ++) + { + double tmp; + ifs_rhoij >> tmp; + + EXPECT_NEAR(tmp,rhoij[iat][i],1e-8); + } + } + + std::vector> rhoijp; + std::vector> rhoijselect; + std::vector nrhoijsel; + + paw_cell.get_rhoijp(rhoijp, rhoijselect, nrhoijsel); + + EXPECT_EQ(rhoijp.size(),nat); + EXPECT_EQ(rhoijselect.size(),nat); + EXPECT_EQ(nrhoijsel.size(),nat); + + for(int iat = 0; iat < nat; iat ++) + { + // As all entries are larger than 1e-10, rhoijp is the same as rhoij + EXPECT_EQ(rhoijp[iat].size(),36); + EXPECT_EQ(rhoijselect[iat].size(),36); + EXPECT_EQ(nrhoijsel[iat],36); + for(int i = 0; i < 36; i ++) + { + EXPECT_EQ(rhoijselect[iat][i],i); + EXPECT_NEAR(rhoijp[iat][i],rhoij[iat][i],1e-8); + } + } } \ No newline at end of file diff --git a/source/module_cell/module_paw/test/vkb_ref.dat 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