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| /** | ||
| * @file mGGAr2scan.h | ||
| * @brief This file contains the function declarations for SCAN functional. | ||
| * | ||
| * @authors Boqin Zhang <[email protected]> | ||
| * Phanish Suryanarayana <[email protected]> | ||
| * | ||
| * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech. | ||
| */ | ||
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| #ifndef M_PI | ||
| #define M_PI 3.14159265358979323846 | ||
| #endif | ||
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| #ifndef R2SCAN_H | ||
| #define R2SCAN_H | ||
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| #include "isddft.h" | ||
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| /** | ||
| * @brief One of the four main functions in mGGAscan.c, compute \epsilon_x and potentials of exchange of SCAN. Called by Calculate_Vxc in exchangeCorrelation.c | ||
| * | ||
| * @param DMnd number of grid points in the processor in phi domain | ||
| * @param rho electron density vector | ||
| * @param sigma square of length of gradient of electron density |grad n|^2 | ||
| * @param tau the kinetic density tau vector | ||
| * @param ex the exchange energy density epsilon_x | ||
| * @param vx d(n epsilon)/d(n) | ||
| * @param v2x d(n epsilon)/d(|grad n|)/|grad n| | ||
| * @param v3x d(n epsilon)/d(tau) | ||
| */ | ||
| void r2scanx(int DMnd, double *rho, double *sigma, double *tau, double *ex, double *vx, double *v2x, double *v3x); | ||
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| /** | ||
| * @brief compute important medium variables: s and ds/dn, ds/d|grad n|; \alpha and d\alpha/dn, d\alpha/d(grad n) and d\alpha/d\tau | ||
| * | ||
| * @param length length of the rho vector (also the length of |grad n| and tau) | ||
| * @param rho electron density vector | ||
| * @param normDrho size of gradient of electron density |grad n| | ||
| * @param tau the kinetic density tau vector | ||
| * @param p_dpdn_dpddn the medium variable p, and dp/dn, dp/d|grad n| | ||
| * @param alpha_dadn_daddn_dadtau the medium variable alpha, and d alpha/dn, d alpha/d|grad n|, d alpha/d tau | ||
| */ | ||
| void basic_r2scanx_variables(int length, double *rho, double *normDrho, double *tau, double **p_dpdn_dpddn, double **alpha_dadn_daddn_dadtau); | ||
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| /** | ||
| * @brief compute exchange part of \epsilon and potential of SCAN | ||
| * | ||
| * @param length length of the rho vector (also the length of |grad n| and tau) | ||
| * @param rho electron density vector | ||
| * @param p_dpdn_dpddn the medium variable p, and dp/dn, dp/d|grad n| | ||
| * @param alpha_dadn_daddn_dadtau the medium variable alpha, and d alpha/dn, d alpha/d|grad n|, d alpha/d tau | ||
| * @param epsilonx exchange energy density | ||
| * @param vx1 d(n epsilon_x)/dn | ||
| * @param vx2 d(n epsilon_x)/d|grad n| | ||
| * @param vx3 d(n epsilon_x)/d tau | ||
| */ | ||
| void Calculate_r2scanx(int length, double *rho, double **p_dpdn_dpddn, double **alpha_dadn_daddn_dadtau, double *epsilonx, double *vx, double *v2x, double *v3x); | ||
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| /** | ||
| * @brief One of the four main functions in mGGAscan.c, compute \epsilon_c and potentials of correlation of SCAN. Called by Calculate_Vxc in exchangeCorrelation.c | ||
| * | ||
| * @param DMnd number of grid points in the processor in phi domain | ||
| * @param rho electron density vector | ||
| * @param sigma square of length of gradient of electron density |grad n|^2 | ||
| * @param tau the kinetic density tau vector | ||
| * @param ec the correlation energy density epsilon_c | ||
| * @param vc d(n epsilon)/d(n) | ||
| * @param v2c d(n epsilon)/d(|grad n|)/|grad n| | ||
| * @param v3c d(n epsilon)/d(tau) | ||
| */ | ||
| void r2scanc(int DMnd, double *rho, double *sigma, double *tau, double *ec, double *vc, double *v2c, double *v3c); | ||
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| /** | ||
| * @brief compute important medium variables: s and ds/dn, ds/d|grad n|; \alpha and d\alpha/dn, d\alpha/d(grad n) and d\alpha/d\tau | ||
| * | ||
| * @param length length of the rho vector (also the length of |grad n| and tau) | ||
| * @param rho electron density vector | ||
| * @param normDrho size of gradient of electron density |grad n| | ||
| * @param tau the kinetic density tau vector | ||
| * @param s_dsdn_dsddn the medium variable s, and ds/dn, ds/d|grad n| | ||
| * @param p_dpdn_dpddn the medium variable p, and dp/dn, dp/d|grad n| | ||
| * @param alpha_dadn_daddn_dadtau the medium variable alpha, and d alpha/dn, d alpha/d|grad n|, d alpha/d tau | ||
| */ | ||
| void basic_r2scanc_variables(int length, double *rho, double *normDrho, double *tau, double **s_dsdn_dsddn, double **p_dpdn_dpddn, double **alpha_dadn_daddn_dadtau); | ||
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| /** | ||
| * @brief compute correlation part of \epsilon and potential of SCAN | ||
| * | ||
| * @param length length of the rho vector (also the length of |grad n| and tau) | ||
| * @param rho electron density vector | ||
| * @param s_dsdn_dsddn the medium variable s, and ds/dn, ds/d|grad n| | ||
| * @param p_dpdn_dpddn the medium variable p, and dp/dn, dp/d|grad n| | ||
| * @param alpha_dadn_daddn_dadtau the medium variable alpha, and d alpha/dn, d alpha/d|grad n|, d alpha/d tau | ||
| * @param epsilonc correlation energy density | ||
| * @param vc d(n epsilon_c)/dn | ||
| * @param v2c d(n epsilon_c)/d|grad n| | ||
| * @param v3c d(n epsilon_c)/d tau | ||
| */ | ||
| void Calculate_r2scanc(int length, double *rho, double **s_dsdn_dsddn, double **p_dpdn_dpddn, double **alpha_dadn_daddn_dadtau, double *epsilonc, double *vc, double *v2c, double *v3c); | ||
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| /** | ||
| * @brief One of the four main functions in mGGAscan.c, compute \epsilon_x and potentials of exchange of SCAN. Called by Calculate_Vxc in exchangeCorrelation.c | ||
| * | ||
| * @param DMnd number of grid points in the processor in phi domain | ||
| * @param rho electron density vector | ||
| * @param sigma square of length of gradient of electron density |grad n|^2 | ||
| * @param tau the kinetic density tau vector | ||
| * @param ex the exchange energy density epsilon_x | ||
| * @param vx d(n epsilon)/d(n); two vectors: up/dn | ||
| * @param v2x d(n epsilon)/d(|grad n|)/|grad n|; two vectors: up/dn | ||
| * @param v3x d(n epsilon)/d(tau); two vectors: up/dn | ||
| */ | ||
| void r2scanx_spin(int DMnd, double *rho, double *sigma, double *tau, double *ex, double *vx, double *v2x, double *v3x); | ||
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| /** | ||
| * @brief One of the four main functions in mGGAscan.c, compute \epsilon_c and potentials of correlation of SCAN. Called by Calculate_Vxc in exchangeCorrelation.c | ||
| * | ||
| * @param DMnd number of grid points in the processor in phi domain | ||
| * @param rho electron density vector | ||
| * @param sigma square of length of gradient of electron density |grad n|^2 | ||
| * @param tau the kinetic density tau vector | ||
| * @param ec the correlation energy density epsilon_c | ||
| * @param vc d(n epsilon)/d(n), two vectors: up/dn | ||
| * @param v2c d(n epsilon)/d(|grad n|)/|grad n|, one vector | ||
| * @param v3c d(n epsilon)/d(tau), one vector | ||
| */ | ||
| void r2scanc_spin(int DMnd, double *rho, double *sigma, double *tau, double *ec, double *vc, double *v2c, double *v3c); | ||
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| /** | ||
| * @brief compute important medium variables: s and ds/dn, ds/d|grad n|; \alpha and d\alpha/dn, d\alpha/d(grad n) and d\alpha/d\tau | ||
| * | ||
| * @param length length of the rho vector (also the length of |grad n| and tau) | ||
| * @param rho electron density vector, n = n_up + n_dn | ||
| * @param normDrho length of gradient of electron density |grad n| | ||
| * @param tau kinetic density tau vector, tau = tau_up + tau_dn | ||
| * | ||
| * @param s_dsdn_dsddn the medium variable s, and ds/dn, ds/d|grad n|, from the whole system | ||
| * @param p_dpdn_dpddn the medium variable p, and dp/dn, dp/d|grad n|, from the whole system | ||
| * @param alpha_dadnup_dadndn_daddn_dadtau the medium variable alpha, and d alpha/dn_up, d alpha/dn_dn, d alpha/d|grad n|, d alpha/d tau | ||
| * @param zeta_dzetadnup_dzetadndn the medium varible zeta, and d zeta/dn_up, d zeta/dn_dn, from the whole system | ||
| */ | ||
| void basic_r2scanc_spin_variables(int length, double *rho, double *normDrho, double *tau, double **s_dsdn_dsddn, double **p_dpdn_dpddn, double **alpha_dadnup_dadndn_daddn_dadtau, double **zeta_dzetadnup_dzetadndn); | ||
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| /** | ||
| * @brief compute correlation part of \epsilon and potential of SCAN | ||
| * | ||
| * @param length length of the rho vector (also the length of |grad n| and tau) | ||
| * @param rho electron density vector, n = n_up + n_dn | ||
| * @param s_dsdn_dsddn the medium variable s, and ds/dn, ds/d|grad n|, from the whole system | ||
| * @param p_dpdn_dpddn the medium variable p, and dp/dn, dp/d|grad n|, from the whole system | ||
| * @param alpha_dadnup_dadndn_daddn_dadtau the medium variable alpha, and d alpha/dn_up, d alpha/dn_dn, d alpha/d|grad n|, d alpha/d tau | ||
| * @param zeta_dzetadnup_dzetadndn the medium varible zeta, and d zeta/dn_up, d zeta/dn_dn, from the whole system | ||
| * | ||
| * @param epsilonc correlation energy density | ||
| * @param vc 0~Nd_d-1: d(n epsilon_c)/dn_up; Nd_d~2*Nd_d-1: d(n epsilon_c)/dn_dn | ||
| * @param v2c d(n epsilon_c)/d|grad n| | ||
| * @param v3c d(n epsilon_c)/d tau | ||
| */ | ||
| void Calculate_r2scanc_spin(int length, double *rho, double **s_dsdn_dsddn, double **p_dpdn_dpddn, double **alpha_dadnup_dadndn_daddn_dadtau, double **zeta_dzetadnup_dzetadndn, double *epsilonc, double *vc, double *v2c, double *v3c); | ||
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| #endif // R2SCAN_H |
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